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/VHL_NU4-cc6e9c96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_NU4-cc6e9c96/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((.(((...))).)).........))))).....))).(((((........................)))))..._ nucl1: 15, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 14, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 13, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 3, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 2, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/VHL_NU4-cc6e9c96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_NU4-cc6e9c96/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((.(((...))).)).........))))).....))).(((((........................)))))..._ nucl1: 15, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 14, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 13, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 3, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 2, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/VHL_NU4-cc6e9c96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_NU4-cc6e9c96/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((.(((...))).)).........))))).....))).(((((........................)))))..._ nucl1: 15, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 14, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 13, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 3, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 2, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/VHL_NU4-cc6e9c96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_NU4-cc6e9c96/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((.(((...))).)).........))))).....))).(((((........................)))))..._ nucl1: 15, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 14, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 13, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 3, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 2, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/VHL_NU4-cc6e9c96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_NU4-cc6e9c96/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((.(((...))).)).........))))).....))).(((((........................)))))..._ nucl1: 15, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 14, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 13, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 3, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 2, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/VHL_NU4-cc6e9c96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_NU4-cc6e9c96/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((.(((...))).)).........))))).....))).(((((........................)))))..._ nucl1: 15, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 14, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 13, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 3, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 2, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/VHL_NU4-cc6e9c96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_NU4-cc6e9c96/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((.(((...))).)).........))))).....))).(((((........................)))))..._ nucl1: 15, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 14, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 13, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 3, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 2, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/VHL_NU4-cc6e9c96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_NU4-cc6e9c96/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((.(((...))).)).........))))).....))).(((((........................)))))..._ nucl1: 15, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 14, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 13, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 3, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 2, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/VHL_NU4-cc6e9c96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_NU4-cc6e9c96/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((.(((...))).)).........))))).....))).(((((........................)))))..._ nucl1: 15, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 14, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 13, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 3, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 2, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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/VHL_NU4-cc6e9c96/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_NU4-cc6e9c96/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUUGUCGUAAUCUCUAAUCACUUCCUGCAUCGACGAGCCCCUACCUCAGAGACUCCAACCGUCGGAU 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 85 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: 430 n_atoms_counter: 430 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _..((((((((((.(((...))).)).........))))).....))).(((((........................)))))..._ nucl1: 15, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 14, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 13, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 10, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 8, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 6, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 5, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 4, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 3, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 2, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 52, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 51, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 50, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 49, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 48, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 81 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 85.000000 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: -344.507265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.507265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.507265 (E_RNA) where: Base-Base interactions energy: -13.411 where: short stacking energy: -13.411 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -344.507265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.507265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.507265 (E_RNA) where: Base-Base interactions energy: -13.411 where: short stacking energy: -13.411 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -344.507265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.507265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.507265 (E_RNA) where: Base-Base interactions energy: -13.411 where: short stacking energy: -13.411 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -344.507265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.507265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.507265 (E_RNA) where: Base-Base interactions energy: -13.411 where: short stacking energy: -13.411 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -344.507265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.507265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.507265 (E_RNA) where: Base-Base interactions energy: -13.411 where: short stacking energy: -13.411 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -344.507265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.507265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.507265 (E_RNA) where: Base-Base interactions energy: -13.411 where: short stacking energy: -13.411 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -344.507265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.507265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.507265 (E_RNA) where: Base-Base interactions energy: -13.411 where: short stacking energy: -13.411 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -344.507265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.507265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.507265 (E_RNA) where: Base-Base interactions energy: -13.411 where: short stacking energy: -13.411 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -344.507265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.507265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.507265 (E_RNA) where: Base-Base interactions energy: -13.411 where: short stacking energy: -13.411 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -344.507265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.507265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.507265 (E_RNA) where: Base-Base interactions energy: -13.411 where: short stacking energy: -13.411 Base-Backbone interact. energy: -0.000 local terms energy: -331.096187 where: bonds (distance) C4'-P energy: -82.584 bonds (distance) P-C4' energy: -76.940 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -71.389 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -485.815477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.815477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.615477 (E_RNA) where: Base-Base interactions energy: -226.154 where: short stacking energy: -194.742 Base-Backbone interact. energy: 0.008 local terms energy: -252.468911 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -64.096 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: -7.200 (S_DIST_RNA) chem. 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: -438.771476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.771476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.771476 (E_RNA) where: Base-Base interactions energy: -194.473 where: short stacking energy: -182.307 Base-Backbone interact. energy: -0.541 local terms energy: -243.757931 where: bonds (distance) C4'-P energy: -54.525 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -62.224 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -411.092120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.092120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.092120 (E_RNA) where: Base-Base interactions energy: -179.506 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.219 local terms energy: -231.366666 where: bonds (distance) C4'-P energy: -59.508 bonds (distance) P-C4' energy: -59.709 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -391.886333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.886333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.286333 (E_RNA) where: Base-Base interactions energy: -164.351 where: short stacking energy: -147.080 Base-Backbone interact. energy: -0.184 local terms energy: -214.752249 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: -12.600 (S_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: -347.213669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.213669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.213669 (E_RNA) where: Base-Base interactions energy: -43.445 where: short stacking energy: -43.445 Base-Backbone interact. energy: -0.000 local terms energy: -303.768608 where: bonds (distance) C4'-P energy: -62.449 bonds (distance) P-C4' energy: -70.255 flat angles C4'-P-C4' energy: -64.734 flat angles P-C4'-P energy: -67.945 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -346.022584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.022584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.022584 (E_RNA) where: Base-Base interactions energy: -35.666 where: short stacking energy: -35.666 Base-Backbone interact. energy: -0.000 local terms energy: -310.356746 where: bonds (distance) C4'-P energy: -69.615 bonds (distance) P-C4' energy: -70.756 flat angles C4'-P-C4' energy: -63.289 flat angles P-C4'-P energy: -68.789 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -345.042228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.042228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.042228 (E_RNA) where: Base-Base interactions energy: -152.108 where: short stacking energy: -115.981 Base-Backbone interact. energy: -0.261 local terms energy: -174.673383 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -50.958 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -9.162 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. 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: -344.750188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.750188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.750188 (E_RNA) where: Base-Base interactions energy: -16.005 where: short stacking energy: -16.005 Base-Backbone interact. energy: -0.000 local terms energy: -328.745595 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -76.679 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -71.267 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -344.750774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.750774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.750774 (E_RNA) where: Base-Base interactions energy: -16.005 where: short stacking energy: -16.005 Base-Backbone interact. energy: -0.000 local terms energy: -328.745595 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -76.679 flat angles C4'-P-C4' energy: -61.682 flat angles P-C4'-P energy: -71.267 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -343.906188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.906188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.906188 (E_RNA) where: Base-Base interactions energy: -16.006 where: short stacking energy: -16.006 Base-Backbone interact. energy: -0.000 local terms energy: -327.900478 where: bonds (distance) C4'-P energy: -81.380 bonds (distance) P-C4' energy: -76.158 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -71.267 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -523.503387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.503387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.103387 (E_RNA) where: Base-Base interactions energy: -259.960 where: short stacking energy: -191.100 Base-Backbone interact. energy: -1.358 local terms energy: -247.785806 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: -14.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -457.030441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.030441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.030441 (E_RNA) where: Base-Base interactions energy: -223.335 where: short stacking energy: -154.809 Base-Backbone interact. energy: 0.316 local terms energy: -234.010916 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -56.780 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -442.227768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.227768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.227768 (E_RNA) where: Base-Base interactions energy: -206.923 where: short stacking energy: -178.678 Base-Backbone interact. energy: -0.442 local terms energy: -234.862730 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -62.228 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -423.785186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.785186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.185186 (E_RNA) where: Base-Base interactions energy: -204.640 where: short stacking energy: -134.333 Base-Backbone interact. energy: -0.635 local terms energy: -205.909982 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -55.579 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: -12.600 (S_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: -331.896322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.896322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.896322 (E_RNA) where: Base-Base interactions energy: -135.112 where: short stacking energy: -119.455 Base-Backbone interact. energy: 1.948 local terms energy: -198.732211 where: bonds (distance) C4'-P energy: -48.668 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -42.916 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -17.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -389.905667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.905667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.305667 (E_RNA) where: Base-Base interactions energy: -171.681 where: short stacking energy: -107.043 Base-Backbone interact. energy: -1.711 local terms energy: -194.913438 where: bonds (distance) C4'-P energy: -53.790 bonds (distance) P-C4' energy: -52.575 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -12.983 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -371.067175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.067175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.867175 (E_RNA) where: Base-Base interactions energy: -157.932 where: short stacking energy: -95.263 Base-Backbone interact. energy: -1.280 local terms energy: -186.655337 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -54.641 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: -25.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -328.392771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.392771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.592771 (E_RNA) where: Base-Base interactions energy: -137.239 where: short stacking energy: -81.233 Base-Backbone interact. energy: -1.146 local terms energy: -170.208364 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -3.756 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: 3 Temperature: 1.300000 Total energy: -242.277163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.277163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.277163 (E_RNA) where: Base-Base interactions energy: -77.056 where: short stacking energy: -70.114 Base-Backbone interact. energy: -1.168 local terms energy: -164.052703 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: 1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -279.856687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.856687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.656687 (E_RNA) where: Base-Base interactions energy: -141.920 where: short stacking energy: -63.675 Base-Backbone interact. energy: -1.333 local terms energy: -111.403601 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: 16.732 Dist. restrs. and SS energy: -25.200 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -571.583651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.583651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.783651 (E_RNA) where: Base-Base interactions energy: -320.907 where: short stacking energy: -180.350 Base-Backbone interact. energy: -0.782 local terms energy: -239.094544 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -59.703 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: -10.800 (S_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: 4 Temperature: 0.950000 Total energy: -500.719209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.719209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.719209 (E_RNA) where: Base-Base interactions energy: -260.480 where: short stacking energy: -184.243 Base-Backbone interact. energy: -1.143 local terms energy: -239.096115 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -527.276521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.276521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.676521 (E_RNA) where: Base-Base interactions energy: -310.514 where: short stacking energy: -156.562 Base-Backbone interact. energy: -2.178 local terms energy: -201.984453 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: -12.600 (S_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: 4 Temperature: 1.050000 Total energy: -382.582421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.582421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.382421 (E_RNA) where: Base-Base interactions energy: -181.168 where: short stacking energy: -122.196 Base-Backbone interact. energy: -0.808 local terms energy: -184.406360 where: bonds (distance) C4'-P energy: -52.259 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -7.516 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -434.108851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.108851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.108851 (E_RNA) where: Base-Base interactions energy: -195.958 where: short stacking energy: -142.789 Base-Backbone interact. energy: -0.896 local terms energy: -210.254219 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -52.611 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: -27.000 (S_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: -374.417782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.417782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.017782 (E_RNA) where: Base-Base interactions energy: -179.301 where: short stacking energy: -117.820 Base-Backbone interact. energy: 5.396 local terms energy: -186.113092 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: -14.400 (S_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: -354.983838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.983838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.383838 (E_RNA) where: Base-Base interactions energy: -154.941 where: short stacking energy: -112.074 Base-Backbone interact. energy: -1.336 local terms energy: -177.106866 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -9.185 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -379.766138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.766138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.766138 (E_RNA) where: Base-Base interactions energy: -171.971 where: short stacking energy: -81.024 Base-Backbone interact. energy: 1.185 local terms energy: -172.980383 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -40.674 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -9.507 Dist. restrs. and SS energy: -36.000 (S_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: -374.696210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.696210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.896210 (E_RNA) where: Base-Base interactions energy: -172.185 where: short stacking energy: -93.456 Base-Backbone interact. energy: -0.281 local terms energy: -173.430220 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: -28.800 (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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -233.644887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.644887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.644887 (E_RNA) where: Base-Base interactions energy: -89.797 where: short stacking energy: -61.466 Base-Backbone interact. energy: -0.756 local terms energy: -143.091488 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: 12.596 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -593.747147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.747147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.947147 (E_RNA) where: Base-Base interactions energy: -322.083 where: short stacking energy: -201.589 Base-Backbone interact. energy: -0.181 local terms energy: -260.683599 where: bonds (distance) C4'-P energy: -61.305 bonds (distance) P-C4' energy: -59.890 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: -10.800 (S_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: -574.873263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.873263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.273263 (E_RNA) where: Base-Base interactions energy: -329.649 where: short stacking energy: -197.547 Base-Backbone interact. energy: 0.988 local terms energy: -233.612217 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -53.439 flat angles C4'-P-C4' energy: -55.302 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -569.641952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.641952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.241952 (E_RNA) where: Base-Base interactions energy: -349.652 where: short stacking energy: -136.309 Base-Backbone interact. energy: 2.161 local terms energy: -216.750994 where: bonds (distance) C4'-P energy: -58.171 bonds (distance) P-C4' energy: -49.796 flat angles C4'-P-C4' energy: -53.624 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: -5.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -537.541086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.541086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.541086 (E_RNA) where: Base-Base interactions energy: -275.621 where: short stacking energy: -144.504 Base-Backbone interact. energy: -0.781 local terms energy: -225.139017 where: bonds (distance) C4'-P energy: -48.939 bonds (distance) P-C4' energy: -61.720 flat angles C4'-P-C4' energy: -56.789 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: -36.000 (S_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: 5 Temperature: 1.100000 Total energy: -457.909151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.909151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.909151 (E_RNA) where: Base-Base interactions energy: -220.415 where: short stacking energy: -126.310 Base-Backbone interact. energy: -0.762 local terms energy: -200.732000 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: -36.000 (S_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: -457.453521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.453521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.853521 (E_RNA) where: Base-Base interactions energy: -225.841 where: short stacking energy: -124.295 Base-Backbone interact. energy: -1.400 local terms energy: -208.612571 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -30.241 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: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -339.400417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.400417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.600417 (E_RNA) where: Base-Base interactions energy: -133.152 where: short stacking energy: -88.473 Base-Backbone interact. energy: -0.959 local terms energy: -176.489274 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -392.561455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.561455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.361455 (E_RNA) where: Base-Base interactions energy: -194.099 where: short stacking energy: -100.187 Base-Backbone interact. energy: -0.642 local terms energy: -163.620932 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -1.479 Dist. restrs. and SS energy: -34.200 (S_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: 5 Temperature: 1.300000 Total energy: -375.267182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.267182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.267182 (E_RNA) where: Base-Base interactions energy: -157.918 where: short stacking energy: -90.212 Base-Backbone interact. energy: -0.506 local terms energy: -180.843523 where: bonds (distance) C4'-P energy: -56.751 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -10.439 Dist. restrs. and SS energy: -36.000 (S_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: -246.193485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.193485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.993485 (E_RNA) where: Base-Base interactions energy: -110.060 where: short stacking energy: -95.821 Base-Backbone interact. energy: 0.308 local terms energy: -129.241145 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: 1.131 Dist. restrs. and SS energy: -7.200 (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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -639.999941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.999941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.999941 (E_RNA) where: Base-Base interactions energy: -377.854 where: short stacking energy: -191.376 Base-Backbone interact. energy: -0.688 local terms energy: -243.458186 where: bonds (distance) C4'-P energy: -52.942 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: -18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -580.201565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.201565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.401565 (E_RNA) where: Base-Base interactions energy: -334.935 where: short stacking energy: -190.176 Base-Backbone interact. energy: -1.298 local terms energy: -233.168601 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: -10.800 (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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -632.919154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.919154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.919154 (E_RNA) where: Base-Base interactions energy: -374.683 where: short stacking energy: -198.460 Base-Backbone interact. energy: -1.867 local terms energy: -220.368867 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -576.442068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.442068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.042068 (E_RNA) where: Base-Base interactions energy: -385.146 where: short stacking energy: -179.236 Base-Backbone interact. energy: -0.779 local terms energy: -185.116502 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: -5.400 (S_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: 6 Temperature: 1.100000 Total energy: -483.360912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.360912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.160912 (E_RNA) where: Base-Base interactions energy: -229.015 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.490 local terms energy: -219.655077 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -57.110 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -471.075013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.075013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.475013 (E_RNA) where: Base-Base interactions energy: -262.569 where: short stacking energy: -137.761 Base-Backbone interact. energy: -0.111 local terms energy: -186.794596 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -21.503 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -425.173295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.173295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.173295 (E_RNA) where: Base-Base interactions energy: -201.936 where: short stacking energy: -119.370 Base-Backbone interact. energy: -0.907 local terms energy: -186.330723 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: -36.000 (S_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: -342.709510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.709510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.709510 (E_RNA) where: Base-Base interactions energy: -143.160 where: short stacking energy: -97.144 Base-Backbone interact. energy: 0.844 local terms energy: -173.393578 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -45.046 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: -27.000 (S_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: 6 Temperature: 1.300000 Total energy: -472.489595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.489595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.089595 (E_RNA) where: Base-Base interactions energy: -230.149 where: short stacking energy: -103.122 Base-Backbone interact. energy: -1.214 local terms energy: -172.726046 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -54.269 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -10.816 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -229.393506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.393506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.593506 (E_RNA) where: Base-Base interactions energy: -84.885 where: short stacking energy: -65.947 Base-Backbone interact. energy: -1.505 local terms energy: -141.203564 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -48.996 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: 0.818 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -689.790653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.790653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.590653 (E_RNA) where: Base-Base interactions energy: -417.245 where: short stacking energy: -206.980 Base-Backbone interact. energy: -0.804 local terms energy: -255.541243 where: bonds (distance) C4'-P energy: -59.535 bonds (distance) P-C4' energy: -56.988 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -691.640520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.640520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.640520 (E_RNA) where: Base-Base interactions energy: -417.748 where: short stacking energy: -210.118 Base-Backbone interact. energy: 1.855 local terms energy: -239.746872 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -57.965 flat angles C4'-P-C4' energy: -54.703 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -505.366328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.366328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.566328 (E_RNA) where: Base-Base interactions energy: -291.659 where: short stacking energy: -151.376 Base-Backbone interact. energy: 1.081 local terms energy: -203.988214 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -608.600265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.600265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.800265 (E_RNA) where: Base-Base interactions energy: -377.610 where: short stacking energy: -174.235 Base-Backbone interact. energy: 1.666 local terms energy: -221.855418 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: -10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -508.690010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.690010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.290010 (E_RNA) where: Base-Base interactions energy: -263.058 where: short stacking energy: -149.081 Base-Backbone interact. energy: -1.372 local terms energy: -193.859953 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -54.488 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -492.995379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.995379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.395379 (E_RNA) where: Base-Base interactions energy: -269.522 where: short stacking energy: -133.697 Base-Backbone interact. energy: 1.221 local terms energy: -203.094844 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -30.182 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: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -463.367340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.367340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.767340 (E_RNA) where: Base-Base interactions energy: -218.494 where: short stacking energy: -131.425 Base-Backbone interact. energy: -0.459 local terms energy: -195.813580 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: -48.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -493.603895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.603895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.403895 (E_RNA) where: Base-Base interactions energy: -245.050 where: short stacking energy: -113.591 Base-Backbone interact. energy: -2.741 local terms energy: -175.613541 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -345.550894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.550894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.350894 (E_RNA) where: Base-Base interactions energy: -153.723 where: short stacking energy: -87.539 Base-Backbone interact. energy: 4.840 local terms energy: -162.468155 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -0.071 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -352.999866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.999866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.599866 (E_RNA) where: Base-Base interactions energy: -159.607 where: short stacking energy: -78.697 Base-Backbone interact. energy: 0.997 local terms energy: -152.989640 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: 2.237 Dist. restrs. and SS energy: -41.400 (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: 8 Temperature: 0.900000 Total energy: -772.072843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.072843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.072843 (E_RNA) where: Base-Base interactions energy: -487.646 where: short stacking energy: -229.092 Base-Backbone interact. energy: -0.456 local terms energy: -247.970307 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -45.921 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: -36.000 (S_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: 8 Temperature: 0.950000 Total energy: -669.681068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.681068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.881068 (E_RNA) where: Base-Base interactions energy: -382.557 where: short stacking energy: -206.029 Base-Backbone interact. energy: -2.397 local terms energy: -264.926892 where: bonds (distance) C4'-P energy: -58.173 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -54.705 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: 8 Temperature: 1.000000 Total energy: -609.399689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.399689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.799689 (E_RNA) where: Base-Base interactions energy: -355.612 where: short stacking energy: -181.218 Base-Backbone interact. energy: -1.340 local terms energy: -248.847535 where: bonds (distance) C4'-P energy: -60.334 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -56.506 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -518.639209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.639209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.039209 (E_RNA) where: Base-Base interactions energy: -304.158 where: short stacking energy: -149.417 Base-Backbone interact. energy: 2.136 local terms energy: -204.017222 where: bonds (distance) C4'-P energy: -45.183 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -24.893 Dist. restrs. and SS energy: -12.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -572.479279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.479279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.479279 (E_RNA) where: Base-Base interactions energy: -287.084 where: short stacking energy: -142.367 Base-Backbone interact. energy: 0.850 local terms energy: -223.246140 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: -63.000 (S_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: 8 Temperature: 1.150000 Total energy: -487.948167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.948167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.748167 (E_RNA) where: Base-Base interactions energy: -262.447 where: short stacking energy: -129.664 Base-Backbone interact. energy: -0.292 local terms energy: -191.008472 where: bonds (distance) C4'-P energy: -49.844 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -563.410746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.410746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.210746 (E_RNA) where: Base-Base interactions energy: -302.799 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.068 local terms energy: -190.343379 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -443.109632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.109632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.109632 (E_RNA) where: Base-Base interactions energy: -211.840 where: short stacking energy: -102.408 Base-Backbone interact. energy: 0.321 local terms energy: -177.590406 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: -54.000 (S_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: 8 Temperature: 1.300000 Total energy: -412.194983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.194983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.794983 (E_RNA) where: Base-Base interactions energy: -196.043 where: short stacking energy: -102.393 Base-Backbone interact. energy: -0.110 local terms energy: -165.642609 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -53.541 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -11.333 Dist. restrs. and SS energy: -50.400 (S_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: -429.160204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.160204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.160204 (E_RNA) where: Base-Base interactions energy: -186.998 where: short stacking energy: -76.240 Base-Backbone interact. energy: 2.144 local terms energy: -163.306537 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -791.337634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.337634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.337634 (E_RNA) where: Base-Base interactions energy: -489.503 where: short stacking energy: -238.005 Base-Backbone interact. energy: -1.926 local terms energy: -263.908947 where: bonds (distance) C4'-P energy: -54.100 bonds (distance) P-C4' energy: -58.105 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -58.700 Dist. restrs. and SS energy: -36.000 (S_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: 9 Temperature: 0.950000 Total energy: -655.680023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.680023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.480023 (E_RNA) where: Base-Base interactions energy: -403.034 where: short stacking energy: -198.002 Base-Backbone interact. energy: 1.330 local terms energy: -237.775859 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -644.327737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.327737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.327737 (E_RNA) where: Base-Base interactions energy: -399.522 where: short stacking energy: -187.260 Base-Backbone interact. energy: 0.314 local terms energy: -245.119651 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -59.001 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -634.492725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.492725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.692725 (E_RNA) where: Base-Base interactions energy: -349.343 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.929 local terms energy: -219.421532 where: bonds (distance) C4'-P energy: -56.281 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -49.109 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: -64.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -495.933781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.933781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.133781 (E_RNA) where: Base-Base interactions energy: -268.397 where: short stacking energy: -131.751 Base-Backbone interact. energy: -1.481 local terms energy: -197.255450 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -19.300 Dist. restrs. and SS energy: -28.800 (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: 9 Temperature: 1.150000 Total energy: -599.809865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.809865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.609865 (E_RNA) where: Base-Base interactions energy: -322.800 where: short stacking energy: -142.986 Base-Backbone interact. energy: -0.190 local terms energy: -206.619766 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -53.713 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -22.744 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -492.878770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.878770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.478770 (E_RNA) where: Base-Base interactions energy: -271.902 where: short stacking energy: -121.280 Base-Backbone interact. energy: -0.943 local terms energy: -187.634219 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: -32.400 (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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -474.011803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.011803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.411803 (E_RNA) where: Base-Base interactions energy: -220.126 where: short stacking energy: -127.746 Base-Backbone interact. energy: 0.334 local terms energy: -196.620399 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -54.753 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: -57.600 (S_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: 9 Temperature: 1.300000 Total energy: -519.493628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.493628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.693628 (E_RNA) where: Base-Base interactions energy: -273.884 where: short stacking energy: -131.796 Base-Backbone interact. energy: -0.861 local terms energy: -188.948868 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: -55.800 (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: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -527.797967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.797967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.397967 (E_RNA) where: Base-Base interactions energy: -280.810 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.488 local terms energy: -160.100021 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: -86.400 (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: 10 Temperature: 0.900000 Total energy: -787.708469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.708469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.708469 (E_RNA) where: Base-Base interactions energy: -486.890 where: short stacking energy: -235.966 Base-Backbone interact. energy: -1.620 local terms energy: -263.199222 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -58.130 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -36.675 tors. eta vs tors. theta energy: -58.916 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -677.089994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.089994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.289994 (E_RNA) where: Base-Base interactions energy: -406.340 where: short stacking energy: -204.087 Base-Backbone interact. energy: -0.109 local terms energy: -250.841527 where: bonds (distance) C4'-P energy: -55.663 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -60.556 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: 10 Temperature: 1.000000 Total energy: -644.739233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.739233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.939233 (E_RNA) where: Base-Base interactions energy: -401.835 where: short stacking energy: -196.691 Base-Backbone interact. energy: -2.383 local terms energy: -238.721731 where: bonds (distance) C4'-P energy: -46.425 bonds (distance) P-C4' energy: -56.860 flat angles C4'-P-C4' energy: -56.990 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -652.678838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.678838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.478838 (E_RNA) where: Base-Base interactions energy: -348.418 where: short stacking energy: -179.281 Base-Backbone interact. energy: -2.264 local terms energy: -240.797171 where: bonds (distance) C4'-P energy: -60.169 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: -61.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -663.250893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.250893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.050893 (E_RNA) where: Base-Base interactions energy: -367.319 where: short stacking energy: -185.084 Base-Backbone interact. energy: -1.650 local terms energy: -224.082252 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -50.663 flat angles C4'-P-C4' energy: -49.234 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -511.052779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.052779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.652779 (E_RNA) where: Base-Base interactions energy: -281.153 where: short stacking energy: -141.084 Base-Backbone interact. energy: 0.478 local terms energy: -206.978580 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: -23.400 (S_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: 10 Temperature: 1.200000 Total energy: -543.423223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.423223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.423223 (E_RNA) where: Base-Base interactions energy: -309.955 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.745 local terms energy: -196.722893 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -496.775977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.775977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.575977 (E_RNA) where: Base-Base interactions energy: -244.933 where: short stacking energy: -103.927 Base-Backbone interact. energy: -0.869 local terms energy: -189.773959 where: bonds (distance) C4'-P energy: -49.785 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: -61.200 (S_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: -573.602507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.602507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.002507 (E_RNA) where: Base-Base interactions energy: -302.637 where: short stacking energy: -143.496 Base-Backbone interact. energy: 2.824 local terms energy: -180.189546 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -38.234 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -23.678 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -486.846410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.846410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.446410 (E_RNA) where: Base-Base interactions energy: -262.994 where: short stacking energy: -102.756 Base-Backbone interact. energy: -2.073 local terms energy: -135.379442 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: 2.319 Dist. restrs. and SS energy: -86.400 (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: 11 Temperature: 0.900000 Total energy: -808.339309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.339309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.139309 (E_RNA) where: Base-Base interactions energy: -511.314 where: short stacking energy: -232.710 Base-Backbone interact. energy: -2.339 local terms energy: -260.485423 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -62.536 flat angles C4'-P-C4' energy: -57.591 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -57.376 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -720.873573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.873573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.273573 (E_RNA) where: Base-Base interactions energy: -454.019 where: short stacking energy: -223.785 Base-Backbone interact. energy: -0.740 local terms energy: -244.514252 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -46.549 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -63.349 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: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -635.020142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.020142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.020142 (E_RNA) where: Base-Base interactions energy: -387.536 where: short stacking energy: -216.234 Base-Backbone interact. energy: 1.219 local terms energy: -248.703836 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -57.495 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -713.623188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.623188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.423188 (E_RNA) where: Base-Base interactions energy: -408.750 where: short stacking energy: -194.359 Base-Backbone interact. energy: -1.786 local terms energy: -232.887291 where: bonds (distance) C4'-P energy: -50.869 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -55.685 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -611.890446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.890446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.090446 (E_RNA) where: Base-Base interactions energy: -331.062 where: short stacking energy: -149.384 Base-Backbone interact. energy: -1.165 local terms energy: -214.863542 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -53.995 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: -64.800 (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: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -509.663435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.663435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.463435 (E_RNA) where: Base-Base interactions energy: -300.375 where: short stacking energy: -166.468 Base-Backbone interact. energy: 0.491 local terms energy: -193.579378 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -536.407621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.407621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.407621 (E_RNA) where: Base-Base interactions energy: -323.336 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.679 local terms energy: -185.392604 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: -27.000 (S_DIST_RNA) chem. 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: -626.303043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.303043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.303043 (E_RNA) where: Base-Base interactions energy: -313.137 where: short stacking energy: -149.826 Base-Backbone interact. energy: 1.513 local terms energy: -215.679205 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: -99.000 (S_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: 11 Temperature: 1.300000 Total energy: -501.787371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.787371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.987371 (E_RNA) where: Base-Base interactions energy: -272.324 where: short stacking energy: -138.546 Base-Backbone interact. energy: -0.850 local terms energy: -163.813075 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: -64.800 (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: 11 Temperature: 1.350000 Total energy: -517.972651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.972651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.172651 (E_RNA) where: Base-Base interactions energy: -267.335 where: short stacking energy: -125.760 Base-Backbone interact. energy: -2.947 local terms energy: -173.890234 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -44.836 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -811.802381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.802381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.402381 (E_RNA) where: Base-Base interactions energy: -517.507 where: short stacking energy: -229.066 Base-Backbone interact. energy: -2.259 local terms energy: -259.636297 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -56.430 flat angles C4'-P-C4' energy: -62.146 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -62.620 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -733.725740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.725740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.125740 (E_RNA) where: Base-Base interactions energy: -443.718 where: short stacking energy: -230.741 Base-Backbone interact. energy: -1.500 local terms energy: -266.907630 where: bonds (distance) C4'-P energy: -55.949 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -35.899 tors. eta vs tors. theta energy: -66.639 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: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -802.009713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.009713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.809713 (E_RNA) where: Base-Base interactions energy: -467.803 where: short stacking energy: -238.092 Base-Backbone interact. energy: -0.041 local terms energy: -263.964929 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -60.572 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -67.718 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -663.777920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.777920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.777920 (E_RNA) where: Base-Base interactions energy: -430.371 where: short stacking energy: -192.514 Base-Backbone interact. energy: 0.435 local terms energy: -233.841686 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -652.685968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.685968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.085968 (E_RNA) where: Base-Base interactions energy: -368.683 where: short stacking energy: -169.715 Base-Backbone interact. energy: -1.243 local terms energy: -216.160104 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -41.712 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: -66.600 (S_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: 12 Temperature: 1.150000 Total energy: -520.702293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.702293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.502293 (E_RNA) where: Base-Base interactions energy: -293.324 where: short stacking energy: -137.535 Base-Backbone interact. energy: 0.437 local terms energy: -211.615206 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -616.623168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.623168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.823168 (E_RNA) where: Base-Base interactions energy: -323.934 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.622 local terms energy: -200.267519 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -514.563459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.563459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.163459 (E_RNA) where: Base-Base interactions energy: -293.346 where: short stacking energy: -128.149 Base-Backbone interact. energy: -1.429 local terms energy: -187.388296 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: -32.400 (S_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: 12 Temperature: 1.300000 Total energy: -560.450761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.450761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.250761 (E_RNA) where: Base-Base interactions energy: -304.594 where: short stacking energy: -126.700 Base-Backbone interact. energy: -1.510 local terms energy: -175.147337 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: -79.200 (S_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: 12 Temperature: 1.350000 Total energy: -526.392521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.392521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.192521 (E_RNA) where: Base-Base interactions energy: -288.542 where: short stacking energy: -123.257 Base-Backbone interact. energy: -1.314 local terms energy: -166.336182 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -54.780 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -12.226 Dist. restrs. and SS energy: -70.200 (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: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -813.555772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.555772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.555772 (E_RNA) where: Base-Base interactions energy: -508.925 where: short stacking energy: -226.871 Base-Backbone interact. energy: -3.053 local terms energy: -265.577674 where: bonds (distance) C4'-P energy: -52.269 bonds (distance) P-C4' energy: -57.104 flat angles C4'-P-C4' energy: -58.925 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -62.008 Dist. restrs. and SS energy: -36.000 (S_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: 13 Temperature: 0.950000 Total energy: -834.163888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.163888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.763888 (E_RNA) where: Base-Base interactions energy: -489.966 where: short stacking energy: -245.802 Base-Backbone interact. energy: -1.154 local terms energy: -274.644178 where: bonds (distance) C4'-P energy: -57.247 bonds (distance) P-C4' energy: -55.178 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -43.713 tors. eta vs tors. theta energy: -65.833 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -721.897222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.897222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.697222 (E_RNA) where: Base-Base interactions energy: -450.016 where: short stacking energy: -216.067 Base-Backbone interact. energy: -1.779 local terms energy: -253.902252 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -56.985 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -688.594363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.594363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.594363 (E_RNA) where: Base-Base interactions energy: -431.594 where: short stacking energy: -199.947 Base-Backbone interact. energy: -1.095 local terms energy: -255.905165 where: bonds (distance) C4'-P energy: -52.278 bonds (distance) P-C4' energy: -54.713 flat angles C4'-P-C4' energy: -61.534 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -680.322678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.322678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.322678 (E_RNA) where: Base-Base interactions energy: -388.878 where: short stacking energy: -160.878 Base-Backbone interact. energy: -1.264 local terms energy: -227.180525 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -53.111 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -657.536508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.536508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.936508 (E_RNA) where: Base-Base interactions energy: -363.180 where: short stacking energy: -164.360 Base-Backbone interact. energy: -1.954 local terms energy: -207.802616 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -50.818 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: -84.600 (S_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: 13 Temperature: 1.200000 Total energy: -462.960458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.960458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.760458 (E_RNA) where: Base-Base interactions energy: -243.119 where: short stacking energy: -135.053 Base-Backbone interact. energy: 0.353 local terms energy: -203.993994 where: bonds (distance) C4'-P energy: -56.296 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -614.846457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.846457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.246457 (E_RNA) where: Base-Base interactions energy: -328.183 where: short stacking energy: -127.971 Base-Backbone interact. energy: -1.603 local terms energy: -191.460368 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -25.361 Dist. restrs. and SS energy: -93.600 (S_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: 13 Temperature: 1.300000 Total energy: -512.856643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.856643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.056643 (E_RNA) where: Base-Base interactions energy: -301.711 where: short stacking energy: -133.275 Base-Backbone interact. energy: 2.330 local terms energy: -184.675428 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: -28.800 (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: 13 Temperature: 1.350000 Total energy: -532.225710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.225710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.625710 (E_RNA) where: Base-Base interactions energy: -277.790 where: short stacking energy: -141.821 Base-Backbone interact. energy: -1.629 local terms energy: -186.206601 where: bonds (distance) C4'-P energy: -43.483 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: -66.600 (S_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: 14 Temperature: 0.900000 Total energy: -841.568631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.568631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.768631 (E_RNA) where: Base-Base interactions energy: -491.740 where: short stacking energy: -242.922 Base-Backbone interact. energy: -0.285 local terms energy: -275.743644 where: bonds (distance) C4'-P energy: -53.198 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -72.889 Dist. restrs. and SS energy: -73.800 (S_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: 14 Temperature: 0.950000 Total energy: -768.365386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.365386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.365386 (E_RNA) where: Base-Base interactions energy: -466.128 where: short stacking energy: -219.401 Base-Backbone interact. energy: 0.042 local terms energy: -266.278941 where: bonds (distance) C4'-P energy: -58.243 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -39.794 tors. eta vs tors. theta energy: -58.763 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -712.228116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.228116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.228116 (E_RNA) where: Base-Base interactions energy: -456.086 where: short stacking energy: -196.798 Base-Backbone interact. energy: 0.044 local terms energy: -256.186726 where: bonds (distance) C4'-P energy: -51.338 bonds (distance) P-C4' energy: -61.092 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -54.727 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -698.777284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.777284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.577284 (E_RNA) where: Base-Base interactions energy: -422.587 where: short stacking energy: -201.250 Base-Backbone interact. energy: -1.536 local terms energy: -258.454203 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -63.960 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -57.637 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -694.389104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.389104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.789104 (E_RNA) where: Base-Base interactions energy: -368.848 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.855 local terms energy: -231.085825 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -693.665112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.665112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.865112 (E_RNA) where: Base-Base interactions energy: -401.038 where: short stacking energy: -168.747 Base-Backbone interact. energy: -1.248 local terms energy: -217.579168 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -53.226 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: -73.800 (S_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: 14 Temperature: 1.200000 Total energy: -626.868790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.868790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.068790 (E_RNA) where: Base-Base interactions energy: -340.266 where: short stacking energy: -153.148 Base-Backbone interact. energy: 1.490 local terms energy: -196.292791 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -60.070 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -401.740794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.740794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.740794 (E_RNA) where: Base-Base interactions energy: -194.276 where: short stacking energy: -95.366 Base-Backbone interact. energy: -0.477 local terms energy: -179.987720 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -10.703 Dist. restrs. and SS energy: -27.000 (S_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: 14 Temperature: 1.300000 Total energy: -559.691934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.691934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.691934 (E_RNA) where: Base-Base interactions energy: -295.646 where: short stacking energy: -134.968 Base-Backbone interact. energy: -1.269 local terms energy: -190.776439 where: bonds (distance) C4'-P energy: -52.948 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -281.042401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.042401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.442401 (E_RNA) where: Base-Base interactions energy: -109.178 where: short stacking energy: -64.445 Base-Backbone interact. energy: 9.037 local terms energy: -159.301616 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: 4.099 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: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -867.358544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.358544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.558544 (E_RNA) where: Base-Base interactions energy: -512.472 where: short stacking energy: -237.111 Base-Backbone interact. energy: -0.636 local terms energy: -280.450530 where: bonds (distance) C4'-P energy: -56.526 bonds (distance) P-C4' energy: -55.337 flat angles C4'-P-C4' energy: -61.671 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -68.788 Dist. restrs. and SS energy: -73.800 (S_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: 15 Temperature: 0.950000 Total energy: -728.218580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.218580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.218580 (E_RNA) where: Base-Base interactions energy: -485.337 where: short stacking energy: -217.085 Base-Backbone interact. energy: -0.257 local terms energy: -242.625116 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -48.219 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -707.222447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.222447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.222447 (E_RNA) where: Base-Base interactions energy: -439.606 where: short stacking energy: -207.866 Base-Backbone interact. energy: 2.393 local terms energy: -234.009658 where: bonds (distance) C4'-P energy: -53.920 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: -36.000 (S_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: 15 Temperature: 1.050000 Total energy: -766.446360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.446360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.846360 (E_RNA) where: Base-Base interactions energy: -449.346 where: short stacking energy: -192.114 Base-Backbone interact. energy: 3.474 local terms energy: -226.975221 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -624.908962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.908962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.308962 (E_RNA) where: Base-Base interactions energy: -388.628 where: short stacking energy: -180.499 Base-Backbone interact. energy: 0.997 local terms energy: -215.677424 where: bonds (distance) C4'-P energy: -49.270 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -47.932 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: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -683.502552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.502552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.302552 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -180.933 Base-Backbone interact. energy: 3.127 local terms energy: -208.181234 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -656.135324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.135324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.135324 (E_RNA) where: Base-Base interactions energy: -354.254 where: short stacking energy: -148.566 Base-Backbone interact. energy: -2.308 local terms energy: -209.573059 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -59.116 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: -90.000 (S_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: 15 Temperature: 1.250000 Total energy: -586.159957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.159957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.359957 (E_RNA) where: Base-Base interactions energy: -300.034 where: short stacking energy: -133.522 Base-Backbone interact. energy: 0.693 local terms energy: -204.019136 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: -82.800 (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: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -403.643659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.643659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.643659 (E_RNA) where: Base-Base interactions energy: -193.226 where: short stacking energy: -101.015 Base-Backbone interact. energy: -1.201 local terms energy: -173.217285 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -51.015 flat angles C4'-P-C4' energy: -37.883 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -8.052 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -290.567948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.567948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.967948 (E_RNA) where: Base-Base interactions energy: -123.268 where: short stacking energy: -69.930 Base-Backbone interact. energy: -1.678 local terms energy: -144.022046 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: 2.209 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: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -897.478931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.478931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.878931 (E_RNA) where: Base-Base interactions energy: -550.947 where: short stacking energy: -240.758 Base-Backbone interact. energy: 1.050 local terms energy: -271.981703 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -62.220 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -71.856 Dist. restrs. and SS energy: -75.600 (S_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: 16 Temperature: 0.950000 Total energy: -768.752881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.752881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.752881 (E_RNA) where: Base-Base interactions energy: -500.031 where: short stacking energy: -234.860 Base-Backbone interact. energy: -1.351 local terms energy: -267.371401 where: bonds (distance) C4'-P energy: -52.094 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -62.001 flat angles P-C4'-P energy: -43.026 tors. eta vs tors. theta energy: -58.401 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -788.104624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.104624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.504624 (E_RNA) where: Base-Base interactions energy: -463.543 where: short stacking energy: -220.325 Base-Backbone interact. energy: -1.149 local terms energy: -229.813006 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: -93.600 (S_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: 16 Temperature: 1.050000 Total energy: -705.734637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.734637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.534637 (E_RNA) where: Base-Base interactions energy: -414.158 where: short stacking energy: -202.755 Base-Backbone interact. energy: 0.419 local terms energy: -257.795274 where: bonds (distance) C4'-P energy: -57.756 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -57.075 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -695.149965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.149965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.949965 (E_RNA) where: Base-Base interactions energy: -404.248 where: short stacking energy: -168.054 Base-Backbone interact. energy: 3.168 local terms energy: -223.869345 where: bonds (distance) C4'-P energy: -50.083 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -611.860241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.860241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.660241 (E_RNA) where: Base-Base interactions energy: -373.911 where: short stacking energy: -165.384 Base-Backbone interact. energy: 0.432 local terms energy: -222.180939 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: -16.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -692.306008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.306008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.506008 (E_RNA) where: Base-Base interactions energy: -373.482 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.432 local terms energy: -226.592361 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -592.365598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.365598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.765598 (E_RNA) where: Base-Base interactions energy: -292.887 where: short stacking energy: -125.829 Base-Backbone interact. energy: -0.090 local terms energy: -205.788410 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -57.324 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -23.618 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -470.299686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.299686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.099686 (E_RNA) where: Base-Base interactions energy: -240.771 where: short stacking energy: -121.286 Base-Backbone interact. energy: -0.906 local terms energy: -194.422520 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -322.979350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.979350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.179350 (E_RNA) where: Base-Base interactions energy: -133.024 where: short stacking energy: -81.293 Base-Backbone interact. energy: -1.445 local terms energy: -159.710349 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -6.424 Dist. restrs. and SS energy: -28.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -900.137614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.137614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.737614 (E_RNA) where: Base-Base interactions energy: -545.204 where: short stacking energy: -242.399 Base-Backbone interact. energy: 0.178 local terms energy: -277.711058 where: bonds (distance) C4'-P energy: -50.624 bonds (distance) P-C4' energy: -56.661 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -72.912 Dist. restrs. and SS energy: -77.400 (S_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: 17 Temperature: 0.950000 Total energy: -777.766429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.766429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.766429 (E_RNA) where: Base-Base interactions energy: -519.810 where: short stacking energy: -223.483 Base-Backbone interact. energy: 2.527 local terms energy: -260.483180 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -49.577 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -806.250800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.250800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.650800 (E_RNA) where: Base-Base interactions energy: -473.934 where: short stacking energy: -217.730 Base-Backbone interact. energy: -0.391 local terms energy: -238.325660 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: -93.600 (S_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: 17 Temperature: 1.050000 Total energy: -691.395831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.395831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.195831 (E_RNA) where: Base-Base interactions energy: -412.215 where: short stacking energy: -191.799 Base-Backbone interact. energy: -0.139 local terms energy: -244.841933 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -58.143 flat angles C4'-P-C4' energy: -57.207 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -53.279 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -721.700846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.700846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.700846 (E_RNA) where: Base-Base interactions energy: -425.194 where: short stacking energy: -183.645 Base-Backbone interact. energy: -0.992 local terms energy: -223.515170 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: -72.000 (S_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: 17 Temperature: 1.150000 Total energy: -662.424075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.424075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.824075 (E_RNA) where: Base-Base interactions energy: -370.296 where: short stacking energy: -163.701 Base-Backbone interact. energy: 0.538 local terms energy: -199.066424 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -51.295 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: -93.600 (S_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: 17 Temperature: 1.200000 Total energy: -524.677324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.677324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.077324 (E_RNA) where: Base-Base interactions energy: -311.967 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.449 local terms energy: -190.661291 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -48.079 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -37.245 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: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -609.064994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.064994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.464994 (E_RNA) where: Base-Base interactions energy: -311.402 where: short stacking energy: -140.976 Base-Backbone interact. energy: -1.512 local terms energy: -211.551206 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -428.934362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.934362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.734362 (E_RNA) where: Base-Base interactions energy: -217.151 where: short stacking energy: -102.866 Base-Backbone interact. energy: 0.525 local terms energy: -178.108516 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -369.572250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.572250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.772250 (E_RNA) where: Base-Base interactions energy: -170.273 where: short stacking energy: -78.873 Base-Backbone interact. energy: 0.360 local terms energy: -143.858981 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -4.455 Dist. restrs. and SS energy: -55.800 (S_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: -920.290106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.290106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.690106 (E_RNA) where: Base-Base interactions energy: -562.098 where: short stacking energy: -233.529 Base-Backbone interact. energy: -2.622 local terms energy: -279.969192 where: bonds (distance) C4'-P energy: -55.924 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -61.485 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -69.951 Dist. restrs. and SS energy: -75.600 (S_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: 18 Temperature: 0.950000 Total energy: -772.326607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.326607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.926607 (E_RNA) where: Base-Base interactions energy: -493.622 where: short stacking energy: -226.204 Base-Backbone interact. energy: -0.377 local terms energy: -272.928158 where: bonds (distance) C4'-P energy: -59.184 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -63.645 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -61.887 Dist. restrs. and SS energy: -5.400 (S_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: 18 Temperature: 1.000000 Total energy: -813.553565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.553565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.953565 (E_RNA) where: Base-Base interactions energy: -467.723 where: short stacking energy: -211.872 Base-Backbone interact. energy: -2.097 local terms energy: -250.133612 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -58.908 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -56.238 Dist. restrs. and SS energy: -93.600 (S_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: 18 Temperature: 1.050000 Total energy: -671.576038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.576038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.176038 (E_RNA) where: Base-Base interactions energy: -394.344 where: short stacking energy: -178.704 Base-Backbone interact. energy: -0.781 local terms energy: -244.050920 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -55.882 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -691.617089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.617089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.017089 (E_RNA) where: Base-Base interactions energy: -386.730 where: short stacking energy: -192.630 Base-Backbone interact. energy: 1.054 local terms energy: -221.341252 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -644.925490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.925490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.325490 (E_RNA) where: Base-Base interactions energy: -353.838 where: short stacking energy: -146.844 Base-Backbone interact. energy: -1.072 local terms energy: -196.415227 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -56.455 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: -93.600 (S_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: 18 Temperature: 1.200000 Total energy: -650.714158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.714158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.714158 (E_RNA) where: Base-Base interactions energy: -344.150 where: short stacking energy: -152.981 Base-Backbone interact. energy: 0.488 local terms energy: -217.052293 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -53.661 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: -90.000 (S_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: -487.564548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.564548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.364548 (E_RNA) where: Base-Base interactions energy: -282.000 where: short stacking energy: -138.156 Base-Backbone interact. energy: 0.719 local terms energy: -181.083515 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -50.717 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -16.023 Dist. restrs. and SS energy: -25.200 (S_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: 18 Temperature: 1.300000 Total energy: -451.682638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.682638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.082638 (E_RNA) where: Base-Base interactions energy: -218.636 where: short stacking energy: -91.476 Base-Backbone interact. energy: -1.236 local terms energy: -156.210692 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -49.784 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: -75.600 (S_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: 18 Temperature: 1.350000 Total energy: -390.546346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.546346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.346346 (E_RNA) where: Base-Base interactions energy: -198.564 where: short stacking energy: -92.451 Base-Backbone interact. energy: 2.122 local terms energy: -141.904757 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -2.174 Dist. restrs. and SS energy: -52.200 (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: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -926.359068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.359068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.559068 (E_RNA) where: Base-Base interactions energy: -566.437 where: short stacking energy: -246.394 Base-Backbone interact. energy: -1.459 local terms energy: -284.663212 where: bonds (distance) C4'-P energy: -57.822 bonds (distance) P-C4' energy: -57.557 flat angles C4'-P-C4' energy: -60.873 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -70.326 Dist. restrs. and SS energy: -73.800 (S_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: -773.616688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.616688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.816688 (E_RNA) where: Base-Base interactions energy: -511.071 where: short stacking energy: -236.037 Base-Backbone interact. energy: -1.277 local terms energy: -259.468612 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -70.219 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -810.839866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.839866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.239866 (E_RNA) where: Base-Base interactions energy: -456.573 where: short stacking energy: -207.751 Base-Backbone interact. energy: -0.536 local terms energy: -260.130879 where: bonds (distance) C4'-P energy: -59.488 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -58.381 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -55.078 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -735.779194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.779194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.379194 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -182.791 Base-Backbone interact. energy: -0.928 local terms energy: -250.253185 where: bonds (distance) C4'-P energy: -59.208 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -63.023 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -44.580 Dist. restrs. and SS energy: -86.400 (S_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: 19 Temperature: 1.100000 Total energy: -633.670109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.670109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.470109 (E_RNA) where: Base-Base interactions energy: -388.260 where: short stacking energy: -177.229 Base-Backbone interact. energy: -3.427 local terms energy: -207.782608 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: -34.200 (S_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: 19 Temperature: 1.150000 Total energy: -684.039532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.039532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.239532 (E_RNA) where: Base-Base interactions energy: -387.557 where: short stacking energy: -176.509 Base-Backbone interact. energy: -0.963 local terms energy: -203.719467 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -649.984711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.984711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.384711 (E_RNA) where: Base-Base interactions energy: -344.992 where: short stacking energy: -143.184 Base-Backbone interact. energy: 1.513 local terms energy: -212.905680 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -456.988426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.988426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.188426 (E_RNA) where: Base-Base interactions energy: -258.712 where: short stacking energy: -131.590 Base-Backbone interact. energy: 0.159 local terms energy: -169.635437 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -20.973 Dist. restrs. and SS energy: -28.800 (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: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -486.690965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.690965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.290965 (E_RNA) where: Base-Base interactions energy: -245.310 where: short stacking energy: -100.087 Base-Backbone interact. energy: 1.455 local terms energy: -156.436142 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: -86.400 (S_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: 19 Temperature: 1.350000 Total energy: -401.817598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.817598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.217598 (E_RNA) where: Base-Base interactions energy: -174.732 where: short stacking energy: -86.457 Base-Backbone interact. energy: -0.497 local terms energy: -168.988902 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -950.620388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.620388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.020388 (E_RNA) where: Base-Base interactions energy: -593.258 where: short stacking energy: -252.906 Base-Backbone interact. energy: 0.268 local terms energy: -282.030428 where: bonds (distance) C4'-P energy: -53.126 bonds (distance) P-C4' energy: -56.476 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -79.150 Dist. restrs. and SS energy: -75.600 (S_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: 20 Temperature: 0.950000 Total energy: -757.912116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.912116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.912116 (E_RNA) where: Base-Base interactions energy: -497.595 where: short stacking energy: -224.142 Base-Backbone interact. energy: 0.082 local terms energy: -260.398725 where: bonds (distance) C4'-P energy: -54.690 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -829.551891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.551891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.951891 (E_RNA) where: Base-Base interactions energy: -483.696 where: short stacking energy: -229.991 Base-Backbone interact. energy: -0.869 local terms energy: -251.386132 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -58.717 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -61.321 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -747.038040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.038040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.838040 (E_RNA) where: Base-Base interactions energy: -445.094 where: short stacking energy: -184.956 Base-Backbone interact. energy: -1.001 local terms energy: -212.743189 where: bonds (distance) C4'-P energy: -48.529 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -689.331150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.331150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.531150 (E_RNA) where: Base-Base interactions energy: -372.887 where: short stacking energy: -169.626 Base-Backbone interact. energy: -1.837 local terms energy: -222.807264 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -622.461976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.461976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.661976 (E_RNA) where: Base-Base interactions energy: -348.661 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.705 local terms energy: -235.295811 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -57.253 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -39.892 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: -37.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -676.915376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.915376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.315376 (E_RNA) where: Base-Base interactions energy: -369.033 where: short stacking energy: -157.928 Base-Backbone interact. energy: 3.336 local terms energy: -217.618149 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -475.962877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.962877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.162877 (E_RNA) where: Base-Base interactions energy: -260.442 where: short stacking energy: -136.777 Base-Backbone interact. energy: 1.802 local terms energy: -197.522249 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -52.489 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -23.399 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: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -597.998926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.998926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.398926 (E_RNA) where: Base-Base interactions energy: -308.338 where: short stacking energy: -140.674 Base-Backbone interact. energy: -0.775 local terms energy: -195.286307 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -49.513 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: -93.600 (S_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: 20 Temperature: 1.350000 Total energy: -354.371246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.371246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.371246 (E_RNA) where: Base-Base interactions energy: -165.438 where: short stacking energy: -95.820 Base-Backbone interact. energy: 4.204 local terms energy: -157.136536 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -6.618 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -938.022895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.022895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.622895 (E_RNA) where: Base-Base interactions energy: -547.646 where: short stacking energy: -251.477 Base-Backbone interact. energy: -0.827 local terms energy: -312.150323 where: bonds (distance) C4'-P energy: -59.473 bonds (distance) P-C4' energy: -64.593 flat angles C4'-P-C4' energy: -62.688 flat angles P-C4'-P energy: -39.895 tors. eta vs tors. theta energy: -85.501 Dist. restrs. and SS energy: -77.400 (S_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: 21 Temperature: 0.950000 Total energy: -859.620622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.620622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.620622 (E_RNA) where: Base-Base interactions energy: -498.471 where: short stacking energy: -233.201 Base-Backbone interact. energy: -1.048 local terms energy: -270.101383 where: bonds (distance) C4'-P energy: -58.682 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -52.454 flat angles P-C4'-P energy: -39.730 tors. eta vs tors. theta energy: -65.834 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -770.591457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.591457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.791457 (E_RNA) where: Base-Base interactions energy: -525.772 where: short stacking energy: -223.484 Base-Backbone interact. energy: -1.633 local terms energy: -241.386168 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -53.633 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -733.897506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.897506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.497506 (E_RNA) where: Base-Base interactions energy: -414.645 where: short stacking energy: -180.607 Base-Backbone interact. energy: -2.359 local terms energy: -230.492572 where: bonds (distance) C4'-P energy: -52.016 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: -86.400 (S_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: 21 Temperature: 1.100000 Total energy: -706.286226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.286226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.686226 (E_RNA) where: Base-Base interactions energy: -395.243 where: short stacking energy: -199.496 Base-Backbone interact. energy: -0.277 local terms energy: -217.166791 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -675.930062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.930062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.330062 (E_RNA) where: Base-Base interactions energy: -380.948 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.715 local terms energy: -200.666197 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -527.875541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.875541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.675541 (E_RNA) where: Base-Base interactions energy: -311.134 where: short stacking energy: -155.959 Base-Backbone interact. energy: 1.210 local terms energy: -183.751313 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: -34.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -659.392038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.392038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.192038 (E_RNA) where: Base-Base interactions energy: -362.919 where: short stacking energy: -151.548 Base-Backbone interact. energy: -1.509 local terms energy: -197.764268 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: -97.200 (S_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: 21 Temperature: 1.300000 Total energy: -376.362242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.362242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.962242 (E_RNA) where: Base-Base interactions energy: -172.689 where: short stacking energy: -76.813 Base-Backbone interact. energy: -1.075 local terms energy: -161.198318 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -49.960 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -2.635 Dist. restrs. and SS energy: -41.400 (S_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: 21 Temperature: 1.350000 Total energy: -348.248854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.248854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.248854 (E_RNA) where: Base-Base interactions energy: -159.644 where: short stacking energy: -104.477 Base-Backbone interact. energy: 0.781 local terms energy: -153.385905 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: -36.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -944.689152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.689152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.889152 (E_RNA) where: Base-Base interactions energy: -577.185 where: short stacking energy: -254.002 Base-Backbone interact. energy: -1.314 local terms energy: -292.390020 where: bonds (distance) C4'-P energy: -57.538 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -58.998 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -81.111 Dist. restrs. and SS energy: -73.800 (S_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: 22 Temperature: 0.950000 Total energy: -855.519809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.519809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.919809 (E_RNA) where: Base-Base interactions energy: -492.144 where: short stacking energy: -240.360 Base-Backbone interact. energy: -0.934 local terms energy: -268.841773 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -52.952 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -67.326 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -751.401021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.401021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.401021 (E_RNA) where: Base-Base interactions energy: -500.791 where: short stacking energy: -229.671 Base-Backbone interact. energy: -2.623 local terms energy: -247.987544 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -61.505 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -58.876 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -729.290843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.290843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.290843 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -190.774 Base-Backbone interact. energy: 2.557 local terms energy: -228.045372 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: -90.000 (S_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: 22 Temperature: 1.100000 Total energy: -770.934592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.934592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.134592 (E_RNA) where: Base-Base interactions energy: -444.469 where: short stacking energy: -182.848 Base-Backbone interact. energy: 0.029 local terms energy: -234.694234 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: -91.800 (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: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -691.161104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.161104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.361104 (E_RNA) where: Base-Base interactions energy: -377.503 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.279 local terms energy: -221.579266 where: bonds (distance) C4'-P energy: -52.577 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: -91.800 (S_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: 22 Temperature: 1.200000 Total energy: -697.589249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.589249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.789249 (E_RNA) where: Base-Base interactions energy: -380.307 where: short stacking energy: -178.852 Base-Backbone interact. energy: -0.692 local terms energy: -215.790714 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -55.045 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -530.507587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.507587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.307587 (E_RNA) where: Base-Base interactions energy: -296.229 where: short stacking energy: -138.688 Base-Backbone interact. energy: 3.117 local terms energy: -203.195576 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: -34.200 (S_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: -382.739363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.739363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.739363 (E_RNA) where: Base-Base interactions energy: -182.517 where: short stacking energy: -102.413 Base-Backbone interact. energy: -0.350 local terms energy: -163.872617 where: bonds (distance) C4'-P energy: -49.372 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: 0.035 Dist. restrs. and SS energy: -36.000 (S_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: -353.485748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.485748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.485748 (E_RNA) where: Base-Base interactions energy: -177.932 where: short stacking energy: -81.510 Base-Backbone interact. energy: 2.289 local terms energy: -132.842125 where: bonds (distance) C4'-P energy: -37.853 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -0.775 Dist. restrs. and SS energy: -45.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -941.100405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.100405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.700405 (E_RNA) where: Base-Base interactions energy: -568.737 where: short stacking energy: -275.201 Base-Backbone interact. energy: -0.991 local terms energy: -293.972759 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -58.021 flat angles C4'-P-C4' energy: -63.849 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -78.466 Dist. restrs. and SS energy: -77.400 (S_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: 23 Temperature: 0.950000 Total energy: -878.770743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.770743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.970743 (E_RNA) where: Base-Base interactions energy: -514.463 where: short stacking energy: -247.828 Base-Backbone interact. energy: -1.639 local terms energy: -270.868818 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -62.786 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -68.807 Dist. restrs. and SS energy: -91.800 (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: 23 Temperature: 1.000000 Total energy: -772.458198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.458198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.658198 (E_RNA) where: Base-Base interactions energy: -515.554 where: short stacking energy: -218.176 Base-Backbone interact. energy: -1.460 local terms energy: -253.644407 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -57.548 flat angles C4'-P-C4' energy: -60.090 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -833.519343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.519343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.919343 (E_RNA) where: Base-Base interactions energy: -508.280 where: short stacking energy: -221.790 Base-Backbone interact. energy: -0.226 local terms energy: -231.414138 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: -93.600 (S_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: 23 Temperature: 1.100000 Total energy: -729.565488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.565488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.765488 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -184.312 Base-Backbone interact. energy: 0.497 local terms energy: -222.543226 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: -91.800 (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: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -757.968371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.968371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.968371 (E_RNA) where: Base-Base interactions energy: -412.767 where: short stacking energy: -182.998 Base-Backbone interact. energy: -1.669 local terms energy: -235.532529 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: -108.000 (S_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: 23 Temperature: 1.200000 Total energy: -682.814118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.814118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.014118 (E_RNA) where: Base-Base interactions energy: -357.603 where: short stacking energy: -163.135 Base-Backbone interact. energy: 0.472 local terms energy: -233.883392 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -58.538 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -42.885 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -456.045703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.045703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.845703 (E_RNA) where: Base-Base interactions energy: -244.024 where: short stacking energy: -132.959 Base-Backbone interact. energy: -0.565 local terms energy: -177.256786 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -20.007 Dist. restrs. and SS energy: -34.200 (S_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: 23 Temperature: 1.300000 Total energy: -519.430738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.430738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.230738 (E_RNA) where: Base-Base interactions energy: -260.507 where: short stacking energy: -124.632 Base-Backbone interact. energy: -0.790 local terms energy: -178.934155 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: -79.200 (S_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: -327.558864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.558864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.758864 (E_RNA) where: Base-Base interactions energy: -146.877 where: short stacking energy: -63.399 Base-Backbone interact. energy: -0.355 local terms energy: -151.526742 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: 6.779 Dist. restrs. and SS energy: -28.800 (S_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: 24 Temperature: 0.900000 Total energy: -924.616466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.616466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.016466 (E_RNA) where: Base-Base interactions energy: -560.106 where: short stacking energy: -258.069 Base-Backbone interact. energy: -0.415 local terms energy: -288.495464 where: bonds (distance) C4'-P energy: -57.068 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -64.314 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -83.590 Dist. restrs. and SS energy: -75.600 (S_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: 24 Temperature: 0.950000 Total energy: -891.846233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.846233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.246233 (E_RNA) where: Base-Base interactions energy: -540.818 where: short stacking energy: -237.978 Base-Backbone interact. energy: -1.704 local terms energy: -255.725169 where: bonds (distance) C4'-P energy: -52.167 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -61.190 Dist. restrs. and SS energy: -93.600 (S_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: 24 Temperature: 1.000000 Total energy: -882.165447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.165447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.565447 (E_RNA) where: Base-Base interactions energy: -519.067 where: short stacking energy: -226.877 Base-Backbone interact. energy: 0.457 local terms energy: -269.955167 where: bonds (distance) C4'-P energy: -60.997 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -55.693 flat angles P-C4'-P energy: -46.785 tors. eta vs tors. theta energy: -60.590 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -753.443530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.443530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.643530 (E_RNA) where: Base-Base interactions energy: -509.694 where: short stacking energy: -212.915 Base-Backbone interact. energy: -1.059 local terms energy: -240.890697 where: bonds (distance) C4'-P energy: -48.451 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -53.255 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -759.025164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.025164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.025164 (E_RNA) where: Base-Base interactions energy: -430.783 where: short stacking energy: -205.677 Base-Backbone interact. energy: -0.366 local terms energy: -219.876581 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -727.427922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.427922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.627922 (E_RNA) where: Base-Base interactions energy: -417.918 where: short stacking energy: -175.644 Base-Backbone interact. energy: -0.209 local terms energy: -217.501629 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: -91.800 (S_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: 24 Temperature: 1.200000 Total energy: -646.428525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.428525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.828525 (E_RNA) where: Base-Base interactions energy: -344.824 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.113 local terms energy: -207.891546 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -475.214535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.214535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.414535 (E_RNA) where: Base-Base interactions energy: -260.087 where: short stacking energy: -113.005 Base-Backbone interact. energy: 0.856 local terms energy: -178.182959 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: -37.800 (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: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -611.063016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.063016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.063016 (E_RNA) where: Base-Base interactions energy: -339.669 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.784 local terms energy: -180.610601 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -325.302139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.302139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.102139 (E_RNA) where: Base-Base interactions energy: -142.329 where: short stacking energy: -82.133 Base-Backbone interact. energy: 0.973 local terms energy: -158.745442 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -56.802 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: 2.857 Dist. restrs. and SS energy: -25.200 (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: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -937.031401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.031401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.631401 (E_RNA) where: Base-Base interactions energy: -570.427 where: short stacking energy: -270.222 Base-Backbone interact. energy: -1.301 local terms energy: -287.903320 where: bonds (distance) C4'-P energy: -64.601 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -62.135 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -71.680 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -892.905681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.905681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.305681 (E_RNA) where: Base-Base interactions energy: -531.722 where: short stacking energy: -240.754 Base-Backbone interact. energy: -0.423 local terms energy: -267.160857 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -53.969 flat angles C4'-P-C4' energy: -58.937 flat angles P-C4'-P energy: -36.970 tors. eta vs tors. theta energy: -60.873 Dist. restrs. and SS energy: -93.600 (S_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: 25 Temperature: 1.000000 Total energy: -830.610808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.610808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.010808 (E_RNA) where: Base-Base interactions energy: -471.832 where: short stacking energy: -217.527 Base-Backbone interact. energy: -0.813 local terms energy: -264.366155 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -52.913 flat angles C4'-P-C4' energy: -61.432 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: -93.600 (S_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: 25 Temperature: 1.050000 Total energy: -781.571189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.571189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.571189 (E_RNA) where: Base-Base interactions energy: -438.114 where: short stacking energy: -204.757 Base-Backbone interact. energy: -0.210 local terms energy: -235.246407 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -725.800277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.800277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.800277 (E_RNA) where: Base-Base interactions energy: -499.636 where: short stacking energy: -194.421 Base-Backbone interact. energy: -0.037 local terms energy: -226.126853 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -734.523160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.523160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.723160 (E_RNA) where: Base-Base interactions energy: -422.600 where: short stacking energy: -179.529 Base-Backbone interact. energy: 1.487 local terms energy: -221.610016 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: -91.800 (S_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: 25 Temperature: 1.200000 Total energy: -624.434180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.434180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.234180 (E_RNA) where: Base-Base interactions energy: -337.398 where: short stacking energy: -150.186 Base-Backbone interact. energy: -1.522 local terms energy: -197.313883 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -627.564822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.564822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.764822 (E_RNA) where: Base-Base interactions energy: -330.791 where: short stacking energy: -157.801 Base-Backbone interact. energy: -1.155 local terms energy: -203.819094 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -51.218 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -457.281116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.281116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.681116 (E_RNA) where: Base-Base interactions energy: -245.700 where: short stacking energy: -110.245 Base-Backbone interact. energy: -1.099 local terms energy: -170.881780 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: -39.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -340.660869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.660869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.660869 (E_RNA) where: Base-Base interactions energy: -146.043 where: short stacking energy: -86.479 Base-Backbone interact. energy: -0.508 local terms energy: -158.110187 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: -36.000 (S_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: 26 Temperature: 0.900000 Total energy: -947.871550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.871550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.271550 (E_RNA) where: Base-Base interactions energy: -575.611 where: short stacking energy: -246.488 Base-Backbone interact. energy: -0.714 local terms energy: -295.946874 where: bonds (distance) C4'-P energy: -54.984 bonds (distance) P-C4' energy: -58.145 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -46.054 tors. eta vs tors. theta energy: -78.125 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -894.947632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.947632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.947632 (E_RNA) where: Base-Base interactions energy: -538.161 where: short stacking energy: -224.611 Base-Backbone interact. energy: -0.929 local terms energy: -265.857474 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -60.977 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -66.238 Dist. restrs. and SS energy: -90.000 (S_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: 26 Temperature: 1.000000 Total energy: -825.065091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.065091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.465091 (E_RNA) where: Base-Base interactions energy: -474.612 where: short stacking energy: -210.214 Base-Backbone interact. energy: -0.709 local terms energy: -256.143893 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -53.513 Dist. restrs. and SS energy: -93.600 (S_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: -790.530242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.530242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.930242 (E_RNA) where: Base-Base interactions energy: -456.476 where: short stacking energy: -195.084 Base-Backbone interact. energy: 0.819 local terms energy: -232.273479 where: bonds (distance) C4'-P energy: -54.724 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -54.911 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -714.743080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.743080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.743080 (E_RNA) where: Base-Base interactions energy: -485.217 where: short stacking energy: -197.248 Base-Backbone interact. energy: 0.327 local terms energy: -229.853719 where: bonds (distance) C4'-P energy: -51.493 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -717.901707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.901707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.101707 (E_RNA) where: Base-Base interactions energy: -418.616 where: short stacking energy: -186.313 Base-Backbone interact. energy: 4.159 local terms energy: -211.644577 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: -91.800 (S_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: 26 Temperature: 1.200000 Total energy: -684.876457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.876457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.076457 (E_RNA) where: Base-Base interactions energy: -376.173 where: short stacking energy: -164.883 Base-Backbone interact. energy: 2.319 local terms energy: -219.221773 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -55.531 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -625.194898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.194898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.594898 (E_RNA) where: Base-Base interactions energy: -333.842 where: short stacking energy: -154.816 Base-Backbone interact. energy: 5.051 local terms energy: -202.803834 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: -93.600 (S_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: 26 Temperature: 1.300000 Total energy: -408.861386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.861386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.461386 (E_RNA) where: Base-Base interactions energy: -197.811 where: short stacking energy: -123.403 Base-Backbone interact. energy: 1.371 local terms energy: -180.021807 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -48.170 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -388.775618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.775618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.775618 (E_RNA) where: Base-Base interactions energy: -203.969 where: short stacking energy: -98.623 Base-Backbone interact. energy: 1.291 local terms energy: -150.097744 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: -36.000 (S_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: 27 Temperature: 0.900000 Total energy: -903.167406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.167406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.567406 (E_RNA) where: Base-Base interactions energy: -557.181 where: short stacking energy: -245.423 Base-Backbone interact. energy: -1.021 local terms energy: -269.365778 where: bonds (distance) C4'-P energy: -63.323 bonds (distance) P-C4' energy: -54.594 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -908.538991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.538991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.938991 (E_RNA) where: Base-Base interactions energy: -549.009 where: short stacking energy: -240.777 Base-Backbone interact. energy: -1.609 local terms energy: -264.321160 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -67.732 Dist. restrs. and SS energy: -93.600 (S_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: 27 Temperature: 1.000000 Total energy: -851.266789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.266789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.666789 (E_RNA) where: Base-Base interactions energy: -490.767 where: short stacking energy: -237.873 Base-Backbone interact. energy: 1.233 local terms energy: -268.132908 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -58.485 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -68.245 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -811.020273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.020273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.820273 (E_RNA) where: Base-Base interactions energy: -462.782 where: short stacking energy: -211.404 Base-Backbone interact. energy: 0.107 local terms energy: -242.145305 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -53.652 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -671.580498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.580498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.980498 (E_RNA) where: Base-Base interactions energy: -436.955 where: short stacking energy: -159.420 Base-Backbone interact. energy: -1.386 local terms energy: -229.639372 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: -3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -696.938655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.938655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.938655 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -172.765 Base-Backbone interact. energy: -1.641 local terms energy: -201.446176 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: -90.000 (S_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: -739.545034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.545034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.545034 (E_RNA) where: Base-Base interactions energy: -418.306 where: short stacking energy: -199.267 Base-Backbone interact. energy: -0.699 local terms energy: -230.540546 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: -90.000 (S_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: 27 Temperature: 1.250000 Total energy: -606.889798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.889798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.089798 (E_RNA) where: Base-Base interactions energy: -314.172 where: short stacking energy: -159.170 Base-Backbone interact. energy: 0.128 local terms energy: -201.046206 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -30.264 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -436.113804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.113804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.713804 (E_RNA) where: Base-Base interactions energy: -223.061 where: short stacking energy: -126.248 Base-Backbone interact. energy: -0.662 local terms energy: -179.990567 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -47.140 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: -32.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -403.759360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.759360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.159360 (E_RNA) where: Base-Base interactions energy: -180.445 where: short stacking energy: -92.323 Base-Backbone interact. energy: -1.242 local terms energy: -155.472042 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -0.629 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -941.446232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.446232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.646232 (E_RNA) where: Base-Base interactions energy: -552.541 where: short stacking energy: -247.852 Base-Backbone interact. energy: -1.669 local terms energy: -295.435519 where: bonds (distance) C4'-P energy: -58.806 bonds (distance) P-C4' energy: -63.769 flat angles C4'-P-C4' energy: -66.214 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -890.175294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.175294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.775294 (E_RNA) where: Base-Base interactions energy: -546.679 where: short stacking energy: -247.281 Base-Backbone interact. energy: -0.453 local terms energy: -265.643272 where: bonds (distance) C4'-P energy: -51.965 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -57.060 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -67.155 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -824.134053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.134053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.334053 (E_RNA) where: Base-Base interactions energy: -484.131 where: short stacking energy: -205.656 Base-Backbone interact. energy: -1.510 local terms energy: -246.693104 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -836.499577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.499577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.499577 (E_RNA) where: Base-Base interactions energy: -465.441 where: short stacking energy: -220.109 Base-Backbone interact. energy: -1.611 local terms energy: -261.447855 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -61.664 flat angles P-C4'-P energy: -44.115 tors. eta vs tors. theta energy: -61.434 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -721.386774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.386774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.386774 (E_RNA) where: Base-Base interactions energy: -402.223 where: short stacking energy: -183.670 Base-Backbone interact. energy: -0.718 local terms energy: -228.444912 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -55.870 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: -90.000 (S_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: 28 Temperature: 1.150000 Total energy: -624.841941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.841941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.841941 (E_RNA) where: Base-Base interactions energy: -421.053 where: short stacking energy: -182.327 Base-Backbone interact. energy: 2.563 local terms energy: -206.351747 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -617.506301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.506301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.706301 (E_RNA) where: Base-Base interactions energy: -301.097 where: short stacking energy: -141.760 Base-Backbone interact. energy: -0.610 local terms energy: -223.998841 where: bonds (distance) C4'-P energy: -53.552 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -57.527 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -24.548 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -715.179571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.179571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.979571 (E_RNA) where: Base-Base interactions energy: -410.375 where: short stacking energy: -193.176 Base-Backbone interact. energy: 4.485 local terms energy: -221.089564 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -49.838 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -498.283517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.283517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.883517 (E_RNA) where: Base-Base interactions energy: -248.273 where: short stacking energy: -120.360 Base-Backbone interact. energy: 1.129 local terms energy: -182.740010 where: bonds (distance) C4'-P energy: -48.238 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -19.586 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -403.665531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.665531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.065531 (E_RNA) where: Base-Base interactions energy: -230.011 where: short stacking energy: -114.876 Base-Backbone interact. energy: -1.503 local terms energy: -141.551469 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -5.936 Dist. restrs. and SS energy: -30.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -951.372154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.372154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.372154 (E_RNA) where: Base-Base interactions energy: -580.078 where: short stacking energy: -251.212 Base-Backbone interact. energy: -1.341 local terms energy: -279.953381 where: bonds (distance) C4'-P energy: -59.419 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -71.280 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -911.875462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.875462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.275462 (E_RNA) where: Base-Base interactions energy: -553.459 where: short stacking energy: -241.221 Base-Backbone interact. energy: -0.442 local terms energy: -282.374712 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -60.382 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -42.286 tors. eta vs tors. theta energy: -71.496 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -837.656173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.656173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.856173 (E_RNA) where: Base-Base interactions energy: -505.738 where: short stacking energy: -232.885 Base-Backbone interact. energy: -0.922 local terms energy: -239.195507 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -58.971 Dist. restrs. and SS energy: -91.800 (S_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: -831.641275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.641275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.841275 (E_RNA) where: Base-Base interactions energy: -454.948 where: short stacking energy: -199.818 Base-Backbone interact. energy: -1.691 local terms energy: -265.201831 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -56.215 flat angles C4'-P-C4' energy: -59.357 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -60.851 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -724.926687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.926687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.326687 (E_RNA) where: Base-Base interactions energy: -414.970 where: short stacking energy: -188.884 Base-Backbone interact. energy: -0.372 local terms energy: -215.984840 where: bonds (distance) C4'-P energy: -56.445 bonds (distance) P-C4' energy: -48.444 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: -93.600 (S_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: 29 Temperature: 1.150000 Total energy: -662.224812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.224812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.224812 (E_RNA) where: Base-Base interactions energy: -342.186 where: short stacking energy: -164.122 Base-Backbone interact. energy: -1.895 local terms energy: -228.143878 where: bonds (distance) C4'-P energy: -54.477 bonds (distance) P-C4' energy: -60.035 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -622.583815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.583815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.783815 (E_RNA) where: Base-Base interactions energy: -421.410 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.517 local terms energy: -198.856360 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -42.387 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -714.967966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.967966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.967966 (E_RNA) where: Base-Base interactions energy: -415.703 where: short stacking energy: -190.293 Base-Backbone interact. energy: 0.692 local terms energy: -209.956530 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -526.517718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.517718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.317718 (E_RNA) where: Base-Base interactions energy: -275.887 where: short stacking energy: -117.546 Base-Backbone interact. energy: 0.237 local terms energy: -162.667606 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -13.229 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -369.994023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.994023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.794023 (E_RNA) where: Base-Base interactions energy: -160.213 where: short stacking energy: -72.914 Base-Backbone interact. energy: 2.884 local terms energy: -178.464382 where: bonds (distance) C4'-P energy: -56.009 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -4.880 Dist. restrs. and SS energy: -34.200 (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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -939.624843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.624843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.824843 (E_RNA) where: Base-Base interactions energy: -582.539 where: short stacking energy: -256.072 Base-Backbone interact. energy: -1.796 local terms energy: -263.490273 where: bonds (distance) C4'-P energy: -54.769 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -70.198 Dist. restrs. and SS energy: -91.800 (S_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: 30 Temperature: 0.950000 Total energy: -896.452871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.452871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.852871 (E_RNA) where: Base-Base interactions energy: -552.626 where: short stacking energy: -255.727 Base-Backbone interact. energy: 0.076 local terms energy: -268.302119 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -59.899 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -71.552 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. 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: -878.725599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.725599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.325599 (E_RNA) where: Base-Base interactions energy: -514.568 where: short stacking energy: -243.890 Base-Backbone interact. energy: -0.549 local terms energy: -259.209091 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -55.859 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -64.444 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -796.123183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.123183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.523183 (E_RNA) where: Base-Base interactions energy: -470.303 where: short stacking energy: -196.594 Base-Backbone interact. energy: 1.292 local terms energy: -233.512454 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -54.667 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -726.648243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.648243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.048243 (E_RNA) where: Base-Base interactions energy: -426.684 where: short stacking energy: -183.978 Base-Backbone interact. energy: -1.249 local terms energy: -205.115100 where: bonds (distance) C4'-P energy: -44.563 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: -93.600 (S_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: -678.218959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.218959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.618959 (E_RNA) where: Base-Base interactions energy: -365.123 where: short stacking energy: -158.311 Base-Backbone interact. energy: -0.889 local terms energy: -218.606674 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: -93.600 (S_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: -762.724299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.724299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.124299 (E_RNA) where: Base-Base interactions energy: -439.979 where: short stacking energy: -205.589 Base-Backbone interact. energy: -0.641 local terms energy: -228.503850 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -53.138 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -549.233068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.233068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.433068 (E_RNA) where: Base-Base interactions energy: -362.426 where: short stacking energy: -140.906 Base-Backbone interact. energy: 0.207 local terms energy: -185.213960 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: -1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -521.088622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.088622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.888622 (E_RNA) where: Base-Base interactions energy: -270.854 where: short stacking energy: -130.083 Base-Backbone interact. energy: -0.038 local terms energy: -179.996697 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -15.358 Dist. restrs. and SS energy: -70.200 (S_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: 30 Temperature: 1.350000 Total energy: -408.022870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.022870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.022870 (E_RNA) where: Base-Base interactions energy: -209.615 where: short stacking energy: -101.911 Base-Backbone interact. energy: -0.299 local terms energy: -144.108849 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -1.340 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -944.535586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.535586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.935586 (E_RNA) where: Base-Base interactions energy: -565.188 where: short stacking energy: -266.279 Base-Backbone interact. energy: 0.887 local terms energy: -286.634090 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -62.089 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -77.060 Dist. restrs. and SS energy: -93.600 (S_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: 31 Temperature: 0.950000 Total energy: -897.119837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.119837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.319837 (E_RNA) where: Base-Base interactions energy: -552.187 where: short stacking energy: -247.596 Base-Backbone interact. energy: -1.568 local terms energy: -269.564966 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -60.934 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -69.624 Dist. restrs. and SS energy: -73.800 (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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -896.474659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.474659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.074659 (E_RNA) where: Base-Base interactions energy: -520.870 where: short stacking energy: -238.632 Base-Backbone interact. energy: -1.544 local terms energy: -269.660111 where: bonds (distance) C4'-P energy: -54.610 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -60.796 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -71.070 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -809.788319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.788319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.188319 (E_RNA) where: Base-Base interactions energy: -469.573 where: short stacking energy: -211.426 Base-Backbone interact. energy: -0.268 local terms energy: -246.347105 where: bonds (distance) C4'-P energy: -51.297 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -36.375 tors. eta vs tors. theta energy: -58.788 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -764.813852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.813852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.213852 (E_RNA) where: Base-Base interactions energy: -459.442 where: short stacking energy: -186.275 Base-Backbone interact. energy: 0.360 local terms energy: -212.131265 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: -93.600 (S_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: -750.094867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.094867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.294867 (E_RNA) where: Base-Base interactions energy: -428.787 where: short stacking energy: -189.746 Base-Backbone interact. energy: -0.000 local terms energy: -229.506943 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: -91.800 (S_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: -636.957694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.957694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.957694 (E_RNA) where: Base-Base interactions energy: -350.263 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.902 local terms energy: -195.792382 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -536.279419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.279419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.079419 (E_RNA) where: Base-Base interactions energy: -269.945 where: short stacking energy: -130.071 Base-Backbone interact. energy: 1.520 local terms energy: -197.654621 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -13.624 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -394.916927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.916927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.716927 (E_RNA) where: Base-Base interactions energy: -223.733 where: short stacking energy: -103.842 Base-Backbone interact. energy: -0.365 local terms energy: -163.619102 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -47.608 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: -7.200 (S_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: 31 Temperature: 1.350000 Total energy: -391.104225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.104225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.704225 (E_RNA) where: Base-Base interactions energy: -179.124 where: short stacking energy: -91.370 Base-Backbone interact. energy: -2.010 local terms energy: -159.570048 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -8.362 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -926.625772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.625772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.025772 (E_RNA) where: Base-Base interactions energy: -562.975 where: short stacking energy: -260.618 Base-Backbone interact. energy: -0.430 local terms energy: -287.619859 where: bonds (distance) C4'-P energy: -54.575 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -75.894 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -928.727087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.727087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.927087 (E_RNA) where: Base-Base interactions energy: -565.859 where: short stacking energy: -254.159 Base-Backbone interact. energy: 0.550 local terms energy: -271.618399 where: bonds (distance) C4'-P energy: -53.254 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -71.031 Dist. restrs. and SS energy: -91.800 (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: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -902.128229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.128229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.328229 (E_RNA) where: Base-Base interactions energy: -530.813 where: short stacking energy: -257.756 Base-Backbone interact. energy: -0.293 local terms energy: -261.221882 where: bonds (distance) C4'-P energy: -47.633 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -60.923 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -62.852 Dist. restrs. and SS energy: -109.800 (S_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: -801.164901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.164901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.564901 (E_RNA) where: Base-Base interactions energy: -477.229 where: short stacking energy: -203.444 Base-Backbone interact. energy: -1.249 local terms energy: -229.087402 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -753.909458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.909458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.309458 (E_RNA) where: Base-Base interactions energy: -439.557 where: short stacking energy: -196.011 Base-Backbone interact. energy: 0.763 local terms energy: -221.515833 where: bonds (distance) C4'-P energy: -53.994 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -789.554470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.554470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.754470 (E_RNA) where: Base-Base interactions energy: -467.277 where: short stacking energy: -205.515 Base-Backbone interact. energy: 1.202 local terms energy: -231.679942 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: -91.800 (S_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: 32 Temperature: 1.200000 Total energy: -655.943254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.943254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.943254 (E_RNA) where: Base-Base interactions energy: -335.671 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.548 local terms energy: -229.724761 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -550.192103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.192103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.992103 (E_RNA) where: Base-Base interactions energy: -269.938 where: short stacking energy: -105.883 Base-Backbone interact. energy: -1.155 local terms energy: -199.898374 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -57.842 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: -79.200 (S_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: 32 Temperature: 1.300000 Total energy: -479.529372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.529372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.529372 (E_RNA) where: Base-Base interactions energy: -248.180 where: short stacking energy: -142.738 Base-Backbone interact. energy: 1.863 local terms energy: -179.212686 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -29.039 Dist. restrs. and SS energy: -54.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -383.707213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.707213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.707213 (E_RNA) where: Base-Base interactions energy: -174.356 where: short stacking energy: -85.387 Base-Backbone interact. energy: -0.763 local terms energy: -163.588859 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -10.056 Dist. restrs. and SS energy: -45.000 (S_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: 33 Temperature: 0.900000 Total energy: -917.840910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.840910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.240910 (E_RNA) where: Base-Base interactions energy: -556.330 where: short stacking energy: -259.796 Base-Backbone interact. energy: -1.433 local terms energy: -284.477814 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -64.282 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: -75.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -914.640507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.640507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.040507 (E_RNA) where: Base-Base interactions energy: -549.746 where: short stacking energy: -240.783 Base-Backbone interact. energy: -0.204 local terms energy: -271.090322 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -60.343 flat angles P-C4'-P energy: -46.455 tors. eta vs tors. theta energy: -68.461 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -900.660743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.660743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.660743 (E_RNA) where: Base-Base interactions energy: -535.477 where: short stacking energy: -233.164 Base-Backbone interact. energy: -1.284 local terms energy: -255.899083 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -59.716 Dist. restrs. and SS energy: -108.000 (S_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: 33 Temperature: 1.050000 Total energy: -785.960692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.960692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.160692 (E_RNA) where: Base-Base interactions energy: -454.977 where: short stacking energy: -219.583 Base-Backbone interact. energy: -0.980 local terms energy: -238.204342 where: bonds (distance) C4'-P energy: -49.157 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -57.061 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -725.403517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.403517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.803517 (E_RNA) where: Base-Base interactions energy: -407.467 where: short stacking energy: -183.589 Base-Backbone interact. energy: -0.507 local terms energy: -223.829996 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -54.860 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: -93.600 (S_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: 33 Temperature: 1.150000 Total energy: -797.838054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.838054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.438054 (E_RNA) where: Base-Base interactions energy: -470.304 where: short stacking energy: -213.103 Base-Backbone interact. energy: 1.389 local terms energy: -242.523760 where: bonds (distance) C4'-P energy: -54.818 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: -86.400 (S_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: 33 Temperature: 1.200000 Total energy: -618.570210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.570210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.970210 (E_RNA) where: Base-Base interactions energy: -314.569 where: short stacking energy: -150.649 Base-Backbone interact. energy: 0.974 local terms energy: -211.375551 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -48.002 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -501.033091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.033091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.033091 (E_RNA) where: Base-Base interactions energy: -246.713 where: short stacking energy: -126.724 Base-Backbone interact. energy: 0.011 local terms energy: -191.331304 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: -63.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -548.399024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.399024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.199024 (E_RNA) where: Base-Base interactions energy: -278.053 where: short stacking energy: -122.270 Base-Backbone interact. energy: -0.291 local terms energy: -190.854647 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -361.788179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.788179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.988179 (E_RNA) where: Base-Base interactions energy: -157.431 where: short stacking energy: -86.375 Base-Backbone interact. energy: 2.475 local terms energy: -160.032435 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: -46.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -909.459821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.459821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.659821 (E_RNA) where: Base-Base interactions energy: -563.683 where: short stacking energy: -265.514 Base-Backbone interact. energy: -0.910 local terms energy: -271.066840 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -54.097 flat angles C4'-P-C4' energy: -60.936 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -69.617 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -907.501133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.501133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.901133 (E_RNA) where: Base-Base interactions energy: -539.996 where: short stacking energy: -237.027 Base-Backbone interact. energy: -1.384 local terms energy: -272.521395 where: bonds (distance) C4'-P energy: -57.569 bonds (distance) P-C4' energy: -54.682 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -67.440 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -901.843878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.843878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.443878 (E_RNA) where: Base-Base interactions energy: -496.873 where: short stacking energy: -236.198 Base-Backbone interact. energy: 2.502 local terms energy: -294.072649 where: bonds (distance) C4'-P energy: -60.552 bonds (distance) P-C4' energy: -59.947 flat angles C4'-P-C4' energy: -57.892 flat angles P-C4'-P energy: -44.613 tors. eta vs tors. theta energy: -71.069 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -814.228400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.228400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.628400 (E_RNA) where: Base-Base interactions energy: -464.135 where: short stacking energy: -223.899 Base-Backbone interact. energy: -0.792 local terms energy: -255.701419 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -59.831 Dist. restrs. and SS energy: -93.600 (S_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: 34 Temperature: 1.100000 Total energy: -805.498337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.498337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.698337 (E_RNA) where: Base-Base interactions energy: -460.559 where: short stacking energy: -215.688 Base-Backbone interact. energy: 0.206 local terms energy: -253.345829 where: bonds (distance) C4'-P energy: -48.276 bonds (distance) P-C4' energy: -58.384 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -40.445 tors. eta vs tors. theta energy: -54.433 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -720.019271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.019271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.419271 (E_RNA) where: Base-Base interactions energy: -388.492 where: short stacking energy: -183.683 Base-Backbone interact. energy: 0.427 local terms energy: -238.354656 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -54.046 Dist. restrs. and SS energy: -93.600 (S_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: -652.578051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.578051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.778051 (E_RNA) where: Base-Base interactions energy: -341.956 where: short stacking energy: -158.215 Base-Backbone interact. energy: -1.039 local terms energy: -217.782915 where: bonds (distance) C4'-P energy: -47.162 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -546.843891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.843891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.243891 (E_RNA) where: Base-Base interactions energy: -276.965 where: short stacking energy: -122.431 Base-Backbone interact. energy: -1.866 local terms energy: -210.412695 where: bonds (distance) C4'-P energy: -49.673 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -33.173 Dist. restrs. and SS energy: -57.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -556.010622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.010622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.610622 (E_RNA) where: Base-Base interactions energy: -270.628 where: short stacking energy: -117.667 Base-Backbone interact. energy: -1.085 local terms energy: -197.896930 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -395.828387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.828387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.428387 (E_RNA) where: Base-Base interactions energy: -182.156 where: short stacking energy: -88.482 Base-Backbone interact. energy: 1.102 local terms energy: -164.374679 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: -50.400 (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: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -928.605667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.605667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.205667 (E_RNA) where: Base-Base interactions energy: -567.826 where: short stacking energy: -269.693 Base-Backbone interact. energy: 0.553 local terms energy: -283.932093 where: bonds (distance) C4'-P energy: -55.311 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -60.369 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -75.723 Dist. restrs. and SS energy: -77.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -909.137120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.137120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.337120 (E_RNA) where: Base-Base interactions energy: -530.457 where: short stacking energy: -239.516 Base-Backbone interact. energy: -0.281 local terms energy: -268.598653 where: bonds (distance) C4'-P energy: -52.378 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -61.960 flat angles P-C4'-P energy: -37.732 tors. eta vs tors. theta energy: -71.533 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -894.955327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.955327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.955327 (E_RNA) where: Base-Base interactions energy: -539.950 where: short stacking energy: -244.663 Base-Backbone interact. energy: -1.027 local terms energy: -263.978406 where: bonds (distance) C4'-P energy: -59.551 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -61.584 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -61.930 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -805.815863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.815863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.015863 (E_RNA) where: Base-Base interactions energy: -474.087 where: short stacking energy: -209.562 Base-Backbone interact. energy: 0.579 local terms energy: -240.507172 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -52.785 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -54.791 Dist. restrs. and SS energy: -91.800 (S_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: 35 Temperature: 1.100000 Total energy: -798.913821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.913821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.113821 (E_RNA) where: Base-Base interactions energy: -470.267 where: short stacking energy: -215.636 Base-Backbone interact. energy: -2.189 local terms energy: -234.657869 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -53.851 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -56.280 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -663.595521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.595521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.995521 (E_RNA) where: Base-Base interactions energy: -351.752 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.559 local terms energy: -217.683932 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -695.852186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.852186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.052186 (E_RNA) where: Base-Base interactions energy: -412.947 where: short stacking energy: -170.505 Base-Backbone interact. energy: -3.340 local terms energy: -187.765680 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -536.483727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.483727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.683727 (E_RNA) where: Base-Base interactions energy: -276.552 where: short stacking energy: -135.647 Base-Backbone interact. energy: 2.055 local terms energy: -206.186677 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: -55.800 (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: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -588.432231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.432231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.632231 (E_RNA) where: Base-Base interactions energy: -317.132 where: short stacking energy: -131.730 Base-Backbone interact. energy: 1.023 local terms energy: -189.522561 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: -82.800 (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: 35 Temperature: 1.350000 Total energy: -492.755434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.755434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.955434 (E_RNA) where: Base-Base interactions energy: -249.830 where: short stacking energy: -116.913 Base-Backbone interact. energy: 0.382 local terms energy: -169.507153 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -10.848 Dist. restrs. and SS energy: -73.800 (S_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: 36 Temperature: 0.900000 Total energy: -952.413203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.413203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.613203 (E_RNA) where: Base-Base interactions energy: -557.967 where: short stacking energy: -249.785 Base-Backbone interact. energy: -0.726 local terms energy: -283.920404 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -57.933 flat angles C4'-P-C4' energy: -62.349 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -64.977 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -913.851601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.851601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.051601 (E_RNA) where: Base-Base interactions energy: -559.151 where: short stacking energy: -259.286 Base-Backbone interact. energy: -0.325 local terms energy: -280.575814 where: bonds (distance) C4'-P energy: -58.829 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -62.891 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -73.826 Dist. restrs. and SS energy: -73.800 (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: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -891.272660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.272660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.472660 (E_RNA) where: Base-Base interactions energy: -532.309 where: short stacking energy: -235.603 Base-Backbone interact. energy: -0.421 local terms energy: -266.743374 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -62.849 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -64.726 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -778.655152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.655152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.855152 (E_RNA) where: Base-Base interactions energy: -437.651 where: short stacking energy: -198.805 Base-Backbone interact. energy: 1.385 local terms energy: -250.589271 where: bonds (distance) C4'-P energy: -52.974 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -54.042 Dist. restrs. and SS energy: -91.800 (S_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: 36 Temperature: 1.100000 Total energy: -810.677911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.677911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.877911 (E_RNA) where: Base-Base interactions energy: -468.767 where: short stacking energy: -206.342 Base-Backbone interact. energy: 0.143 local terms energy: -250.253796 where: bonds (distance) C4'-P energy: -53.044 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -38.274 tors. eta vs tors. theta energy: -53.322 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -666.028004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.028004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.428004 (E_RNA) where: Base-Base interactions energy: -368.680 where: short stacking energy: -181.852 Base-Backbone interact. energy: -0.466 local terms energy: -203.281986 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -725.458708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.458708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.658708 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -169.960 Base-Backbone interact. energy: 4.104 local terms energy: -199.138129 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -524.756508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.756508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.356508 (E_RNA) where: Base-Base interactions energy: -264.980 where: short stacking energy: -117.239 Base-Backbone interact. energy: 2.223 local terms energy: -211.599814 where: bonds (distance) C4'-P energy: -48.373 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -13.301 Dist. restrs. and SS energy: -50.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -577.690515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.690515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.290515 (E_RNA) where: Base-Base interactions energy: -284.056 where: short stacking energy: -126.290 Base-Backbone interact. energy: -1.273 local terms energy: -205.962010 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -23.208 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -543.622968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.622968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.022968 (E_RNA) where: Base-Base interactions energy: -283.658 where: short stacking energy: -136.757 Base-Backbone interact. energy: -0.624 local terms energy: -192.741408 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: -66.600 (S_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: 37 Temperature: 0.900000 Total energy: -950.790202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.790202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.790202 (E_RNA) where: Base-Base interactions energy: -556.293 where: short stacking energy: -242.253 Base-Backbone interact. energy: -0.618 local terms energy: -285.879191 where: bonds (distance) C4'-P energy: -57.404 bonds (distance) P-C4' energy: -56.963 flat angles C4'-P-C4' energy: -61.718 flat angles P-C4'-P energy: -43.859 tors. eta vs tors. theta energy: -65.935 Dist. restrs. and SS energy: -108.000 (S_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: -922.934607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.934607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.134607 (E_RNA) where: Base-Base interactions energy: -566.203 where: short stacking energy: -263.297 Base-Backbone interact. energy: -1.046 local terms energy: -281.885616 where: bonds (distance) C4'-P energy: -57.502 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -55.730 flat angles P-C4'-P energy: -38.848 tors. eta vs tors. theta energy: -80.330 Dist. restrs. and SS energy: -73.800 (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: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -875.459140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.459140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.859140 (E_RNA) where: Base-Base interactions energy: -539.840 where: short stacking energy: -237.658 Base-Backbone interact. energy: -0.453 local terms energy: -241.565981 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -50.306 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -64.024 Dist. restrs. and SS energy: -93.600 (S_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: 37 Temperature: 1.050000 Total energy: -827.101326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.101326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.301326 (E_RNA) where: Base-Base interactions energy: -479.960 where: short stacking energy: -215.407 Base-Backbone interact. energy: -0.775 local terms energy: -254.565830 where: bonds (distance) C4'-P energy: -54.561 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -60.413 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -762.300832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.300832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.500832 (E_RNA) where: Base-Base interactions energy: -439.648 where: short stacking energy: -189.988 Base-Backbone interact. energy: -1.215 local terms energy: -229.638048 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -752.349099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.349099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.549099 (E_RNA) where: Base-Base interactions energy: -442.423 where: short stacking energy: -187.229 Base-Backbone interact. energy: 2.866 local terms energy: -220.992604 where: bonds (distance) C4'-P energy: -49.969 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: -91.800 (S_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: 37 Temperature: 1.200000 Total energy: -657.266110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.266110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.066110 (E_RNA) where: Base-Base interactions energy: -366.866 where: short stacking energy: -184.111 Base-Backbone interact. energy: 0.289 local terms energy: -202.489345 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -33.137 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -583.827436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.827436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.027436 (E_RNA) where: Base-Base interactions energy: -291.035 where: short stacking energy: -120.891 Base-Backbone interact. energy: 1.421 local terms energy: -211.413408 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: -82.800 (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: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -550.448686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.448686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.448686 (E_RNA) where: Base-Base interactions energy: -297.864 where: short stacking energy: -135.714 Base-Backbone interact. energy: -1.266 local terms energy: -161.319081 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -20.948 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -535.258134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.258134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.058134 (E_RNA) where: Base-Base interactions energy: -274.142 where: short stacking energy: -129.261 Base-Backbone interact. energy: -1.011 local terms energy: -189.904572 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: -70.200 (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: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -953.951489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.951489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.351489 (E_RNA) where: Base-Base interactions energy: -555.700 where: short stacking energy: -234.331 Base-Backbone interact. energy: -0.777 local terms energy: -285.873526 where: bonds (distance) C4'-P energy: -57.186 bonds (distance) P-C4' energy: -58.756 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -39.161 tors. eta vs tors. theta energy: -64.197 Dist. restrs. and SS energy: -111.600 (S_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: -907.963131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.963131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.163131 (E_RNA) where: Base-Base interactions energy: -554.450 where: short stacking energy: -252.441 Base-Backbone interact. energy: -0.335 local terms energy: -279.377386 where: bonds (distance) C4'-P energy: -51.330 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -63.318 flat angles P-C4'-P energy: -47.946 tors. eta vs tors. theta energy: -68.537 Dist. restrs. and SS energy: -73.800 (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: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -902.171856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.171856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.571856 (E_RNA) where: Base-Base interactions energy: -547.941 where: short stacking energy: -238.842 Base-Backbone interact. energy: -0.741 local terms energy: -259.889747 where: bonds (distance) C4'-P energy: -50.140 bonds (distance) P-C4' energy: -56.363 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -62.339 Dist. restrs. and SS energy: -93.600 (S_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: 38 Temperature: 1.050000 Total energy: -857.792830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.792830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.992830 (E_RNA) where: Base-Base interactions energy: -507.588 where: short stacking energy: -215.483 Base-Backbone interact. energy: -0.766 local terms energy: -257.638365 where: bonds (distance) C4'-P energy: -60.032 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -55.732 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -57.867 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -749.275755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.275755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.075755 (E_RNA) where: Base-Base interactions energy: -435.698 where: short stacking energy: -203.247 Base-Backbone interact. energy: -0.108 local terms energy: -225.269697 where: bonds (distance) C4'-P energy: -48.406 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -58.575 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -722.021778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.021778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.221778 (E_RNA) where: Base-Base interactions energy: -418.117 where: short stacking energy: -177.982 Base-Backbone interact. energy: -1.180 local terms energy: -210.924674 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: -91.800 (S_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: 38 Temperature: 1.200000 Total energy: -627.487334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.487334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.687334 (E_RNA) where: Base-Base interactions energy: -348.746 where: short stacking energy: -172.928 Base-Backbone interact. energy: 0.866 local terms energy: -187.808143 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -603.917440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.917440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.317440 (E_RNA) where: Base-Base interactions energy: -327.546 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.250 local terms energy: -191.522249 where: bonds (distance) C4'-P energy: -46.491 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: -84.600 (S_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: -603.003946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.003946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.203946 (E_RNA) where: Base-Base interactions energy: -300.535 where: short stacking energy: -135.257 Base-Backbone interact. energy: 0.558 local terms energy: -211.227463 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -55.137 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: -91.800 (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: 38 Temperature: 1.350000 Total energy: -526.054209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.054209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.454209 (E_RNA) where: Base-Base interactions energy: -284.864 where: short stacking energy: -134.253 Base-Backbone interact. energy: -0.537 local terms energy: -174.053315 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -56.007 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: -66.600 (S_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: 39 Temperature: 0.900000 Total energy: -961.882302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.882302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.082302 (E_RNA) where: Base-Base interactions energy: -550.575 where: short stacking energy: -262.374 Base-Backbone interact. energy: -0.527 local terms energy: -300.979762 where: bonds (distance) C4'-P energy: -57.546 bonds (distance) P-C4' energy: -64.868 flat angles C4'-P-C4' energy: -58.441 flat angles P-C4'-P energy: -45.111 tors. eta vs tors. theta energy: -75.014 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -904.122244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.122244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.322244 (E_RNA) where: Base-Base interactions energy: -540.144 where: short stacking energy: -250.655 Base-Backbone interact. energy: -3.480 local terms energy: -286.698364 where: bonds (distance) C4'-P energy: -59.451 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -73.252 Dist. restrs. and SS energy: -73.800 (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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -872.861749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.861749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.261749 (E_RNA) where: Base-Base interactions energy: -527.930 where: short stacking energy: -236.125 Base-Backbone interact. energy: -0.805 local terms energy: -250.526470 where: bonds (distance) C4'-P energy: -49.744 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -55.653 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -60.633 Dist. restrs. and SS energy: -93.600 (S_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: 39 Temperature: 1.050000 Total energy: -869.396397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.396397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.596397 (E_RNA) where: Base-Base interactions energy: -536.539 where: short stacking energy: -225.051 Base-Backbone interact. energy: -0.960 local terms energy: -240.098026 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -60.143 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -760.549613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.549613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.949613 (E_RNA) where: Base-Base interactions energy: -418.958 where: short stacking energy: -196.989 Base-Backbone interact. energy: -0.202 local terms energy: -247.789950 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -58.417 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -669.843953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.843953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.043953 (E_RNA) where: Base-Base interactions energy: -371.716 where: short stacking energy: -159.168 Base-Backbone interact. energy: 2.040 local terms energy: -208.367952 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -682.909353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.909353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.709353 (E_RNA) where: Base-Base interactions energy: -374.025 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.438 local terms energy: -220.246691 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -593.417311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.417311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.817311 (E_RNA) where: Base-Base interactions energy: -295.381 where: short stacking energy: -132.343 Base-Backbone interact. energy: -1.114 local terms energy: -212.322626 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -47.111 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -570.607242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.607242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.807242 (E_RNA) where: Base-Base interactions energy: -301.571 where: short stacking energy: -131.677 Base-Backbone interact. energy: -1.512 local terms energy: -175.723962 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -17.475 Dist. restrs. and SS energy: -91.800 (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: 39 Temperature: 1.350000 Total energy: -520.628752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.628752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.028752 (E_RNA) where: Base-Base interactions energy: -279.233 where: short stacking energy: -137.713 Base-Backbone interact. energy: 0.496 local terms energy: -175.291553 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -20.202 Dist. restrs. and SS energy: -66.600 (S_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: 40 Temperature: 0.900000 Total energy: -986.907214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.907214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.307214 (E_RNA) where: Base-Base interactions energy: -585.052 where: short stacking energy: -263.813 Base-Backbone interact. energy: -0.898 local terms energy: -289.357665 where: bonds (distance) C4'-P energy: -56.577 bonds (distance) P-C4' energy: -57.532 flat angles C4'-P-C4' energy: -65.162 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -79.264 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -913.461563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.461563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.061563 (E_RNA) where: Base-Base interactions energy: -558.675 where: short stacking energy: -258.685 Base-Backbone interact. energy: -0.817 local terms energy: -276.569036 where: bonds (distance) C4'-P energy: -56.395 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -74.405 Dist. restrs. and SS energy: -77.400 (S_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: 40 Temperature: 1.000000 Total energy: -884.926517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.926517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.126517 (E_RNA) where: Base-Base interactions energy: -533.919 where: short stacking energy: -239.509 Base-Backbone interact. energy: -0.906 local terms energy: -258.301661 where: bonds (distance) C4'-P energy: -52.503 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -60.035 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -62.223 Dist. restrs. and SS energy: -91.800 (S_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: 40 Temperature: 1.050000 Total energy: -891.574310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.574310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.974310 (E_RNA) where: Base-Base interactions energy: -538.297 where: short stacking energy: -245.762 Base-Backbone interact. energy: -0.986 local terms energy: -258.691229 where: bonds (distance) C4'-P energy: -54.323 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -59.435 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -57.791 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -746.464494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.464494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.664494 (E_RNA) where: Base-Base interactions energy: -418.379 where: short stacking energy: -185.659 Base-Backbone interact. energy: -0.349 local terms energy: -235.936203 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -687.827183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.827183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.227183 (E_RNA) where: Base-Base interactions energy: -373.536 where: short stacking energy: -171.249 Base-Backbone interact. energy: 1.683 local terms energy: -222.373887 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -51.571 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -650.751807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.751807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.751807 (E_RNA) where: Base-Base interactions energy: -365.114 where: short stacking energy: -151.531 Base-Backbone interact. energy: 1.961 local terms energy: -197.598566 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -597.569042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.569042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.169042 (E_RNA) where: Base-Base interactions energy: -324.936 where: short stacking energy: -155.940 Base-Backbone interact. energy: 0.153 local terms energy: -186.386616 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: -86.400 (S_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: 40 Temperature: 1.300000 Total energy: -585.819259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.819259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.019259 (E_RNA) where: Base-Base interactions energy: -316.911 where: short stacking energy: -138.936 Base-Backbone interact. energy: -2.334 local terms energy: -183.773902 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: -82.800 (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: 40 Temperature: 1.350000 Total energy: -531.224849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.224849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.024849 (E_RNA) where: Base-Base interactions energy: -282.696 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.615 local terms energy: -177.713406 where: bonds (distance) C4'-P energy: -51.798 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: -70.200 (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: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -980.958909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.958909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.358909 (E_RNA) where: Base-Base interactions energy: -579.877 where: short stacking energy: -265.820 Base-Backbone interact. energy: -0.563 local terms energy: -288.918376 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -59.230 flat angles P-C4'-P energy: -46.621 tors. eta vs tors. theta energy: -76.638 Dist. restrs. and SS energy: -111.600 (S_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: 41 Temperature: 0.950000 Total energy: -917.675493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.675493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.875493 (E_RNA) where: Base-Base interactions energy: -561.805 where: short stacking energy: -256.586 Base-Backbone interact. energy: -0.531 local terms energy: -281.539888 where: bonds (distance) C4'-P energy: -59.847 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -64.511 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -75.321 Dist. restrs. and SS energy: -73.800 (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: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -907.825405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.825405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.025405 (E_RNA) where: Base-Base interactions energy: -576.366 where: short stacking energy: -239.300 Base-Backbone interact. energy: 0.523 local terms energy: -240.182913 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -54.448 flat angles C4'-P-C4' energy: -61.068 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -60.437 Dist. restrs. and SS energy: -91.800 (S_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: 41 Temperature: 1.050000 Total energy: -849.070062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.070062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.270062 (E_RNA) where: Base-Base interactions energy: -508.538 where: short stacking energy: -225.050 Base-Backbone interact. energy: -0.040 local terms energy: -248.691954 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -43.617 tors. eta vs tors. theta energy: -63.233 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -745.290122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.290122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.490122 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -196.770 Base-Backbone interact. energy: -0.769 local terms energy: -222.991884 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -30.393 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -688.783341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.783341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.983341 (E_RNA) where: Base-Base interactions energy: -367.942 where: short stacking energy: -177.542 Base-Backbone interact. energy: -0.032 local terms energy: -229.009137 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -691.419961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.419961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.819961 (E_RNA) where: Base-Base interactions energy: -381.425 where: short stacking energy: -166.197 Base-Backbone interact. energy: -0.620 local terms energy: -215.775120 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: -93.600 (S_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: 41 Temperature: 1.250000 Total energy: -630.255034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.255034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.655034 (E_RNA) where: Base-Base interactions energy: -335.642 where: short stacking energy: -150.349 Base-Backbone interact. energy: -1.401 local terms energy: -199.612493 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -563.181647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.181647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.581647 (E_RNA) where: Base-Base interactions energy: -300.983 where: short stacking energy: -117.687 Base-Backbone interact. energy: -0.545 local terms energy: -177.053988 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: -84.600 (S_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: 41 Temperature: 1.350000 Total energy: -537.334363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.334363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.734363 (E_RNA) where: Base-Base interactions energy: -291.192 where: short stacking energy: -140.141 Base-Backbone interact. energy: 0.092 local terms energy: -179.633993 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: -66.600 (S_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: 42 Temperature: 0.900000 Total energy: -990.970518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.970518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.170518 (E_RNA) where: Base-Base interactions energy: -589.306 where: short stacking energy: -265.448 Base-Backbone interact. energy: -0.457 local terms energy: -291.407184 where: bonds (distance) C4'-P energy: -54.884 bonds (distance) P-C4' energy: -53.208 flat angles C4'-P-C4' energy: -63.025 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -80.284 Dist. restrs. and SS energy: -109.800 (S_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: 42 Temperature: 0.950000 Total energy: -920.070592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.070592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.470592 (E_RNA) where: Base-Base interactions energy: -580.985 where: short stacking energy: -253.562 Base-Backbone interact. energy: -0.683 local terms energy: -262.802632 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -56.929 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -65.906 Dist. restrs. and SS energy: -75.600 (S_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: 42 Temperature: 1.000000 Total energy: -867.921858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.921858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.321858 (E_RNA) where: Base-Base interactions energy: -511.580 where: short stacking energy: -228.635 Base-Backbone interact. energy: -1.201 local terms energy: -261.541185 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -35.945 tors. eta vs tors. theta energy: -66.285 Dist. restrs. and SS energy: -93.600 (S_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: -872.836165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.836165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.036165 (E_RNA) where: Base-Base interactions energy: -538.357 where: short stacking energy: -233.222 Base-Backbone interact. energy: -1.551 local terms energy: -241.127348 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -770.409476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.409476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.609476 (E_RNA) where: Base-Base interactions energy: -453.911 where: short stacking energy: -199.061 Base-Backbone interact. energy: 1.711 local terms energy: -226.409514 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -52.282 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -682.085557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.085557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.085557 (E_RNA) where: Base-Base interactions energy: -364.634 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.126 local terms energy: -227.325959 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -56.373 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -39.329 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -692.350552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.350552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.350552 (E_RNA) where: Base-Base interactions energy: -398.675 where: short stacking energy: -182.984 Base-Backbone interact. energy: -1.738 local terms energy: -201.937897 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -48.237 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: -90.000 (S_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: 42 Temperature: 1.250000 Total energy: -631.977615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.977615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.177615 (E_RNA) where: Base-Base interactions energy: -345.273 where: short stacking energy: -157.399 Base-Backbone interact. energy: 3.430 local terms energy: -198.334338 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -539.135734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.135734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.335734 (E_RNA) where: Base-Base interactions energy: -292.173 where: short stacking energy: -149.164 Base-Backbone interact. energy: 1.127 local terms energy: -183.288988 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: -64.800 (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: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -570.924292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.924292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.124292 (E_RNA) where: Base-Base interactions energy: -312.581 where: short stacking energy: -135.836 Base-Backbone interact. energy: 2.293 local terms energy: -177.837031 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: -82.800 (S_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: 43 Temperature: 0.900000 Total energy: -993.515204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.515204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.315204 (E_RNA) where: Base-Base interactions energy: -595.328 where: short stacking energy: -268.933 Base-Backbone interact. energy: -1.774 local terms energy: -290.213479 where: bonds (distance) C4'-P energy: -56.147 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -63.726 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -81.765 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -908.648783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.648783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.048783 (E_RNA) where: Base-Base interactions energy: -555.327 where: short stacking energy: -234.679 Base-Backbone interact. energy: -1.614 local terms energy: -276.108711 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -61.420 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -69.187 Dist. restrs. and SS energy: -75.600 (S_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: 43 Temperature: 1.000000 Total energy: -883.416987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.416987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.816987 (E_RNA) where: Base-Base interactions energy: -522.793 where: short stacking energy: -247.711 Base-Backbone interact. energy: -0.506 local terms energy: -266.518671 where: bonds (distance) C4'-P energy: -53.049 bonds (distance) P-C4' energy: -56.282 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -70.854 Dist. restrs. and SS energy: -93.600 (S_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: 43 Temperature: 1.050000 Total energy: -871.714448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.714448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.714448 (E_RNA) where: Base-Base interactions energy: -512.958 where: short stacking energy: -226.963 Base-Backbone interact. energy: -0.237 local terms energy: -268.520233 where: bonds (distance) C4'-P energy: -57.050 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -45.254 tors. eta vs tors. theta energy: -57.348 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -746.897349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.897349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.297349 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -197.563 Base-Backbone interact. energy: 0.792 local terms energy: -222.448569 where: bonds (distance) C4'-P energy: -53.669 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: -93.600 (S_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: 43 Temperature: 1.150000 Total energy: -688.528615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.528615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.528615 (E_RNA) where: Base-Base interactions energy: -380.963 where: short stacking energy: -186.530 Base-Backbone interact. energy: -0.899 local terms energy: -216.666882 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -58.223 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -683.254689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.254689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.854689 (E_RNA) where: Base-Base interactions energy: -374.190 where: short stacking energy: -156.172 Base-Backbone interact. energy: -1.729 local terms energy: -220.936472 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -30.967 Dist. restrs. and SS energy: -86.400 (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: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -618.514357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.514357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.714357 (E_RNA) where: Base-Base interactions energy: -336.034 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.648 local terms energy: -190.032565 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -538.219258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.219258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.819258 (E_RNA) where: Base-Base interactions energy: -265.143 where: short stacking energy: -134.670 Base-Backbone interact. energy: -0.940 local terms energy: -203.736515 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: -68.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -551.742095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.742095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.142095 (E_RNA) where: Base-Base interactions energy: -288.069 where: short stacking energy: -142.222 Base-Backbone interact. energy: -0.959 local terms energy: -178.114817 where: bonds (distance) C4'-P energy: -54.305 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: -84.600 (S_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: 44 Temperature: 0.900000 Total energy: -996.651060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.651060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.051060 (E_RNA) where: Base-Base interactions energy: -590.396 where: short stacking energy: -256.889 Base-Backbone interact. energy: -0.418 local terms energy: -294.237681 where: bonds (distance) C4'-P energy: -57.274 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -62.696 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -83.029 Dist. restrs. and SS energy: -111.600 (S_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: 44 Temperature: 0.950000 Total energy: -918.126274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.126274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.926274 (E_RNA) where: Base-Base interactions energy: -563.523 where: short stacking energy: -235.353 Base-Backbone interact. energy: -0.462 local terms energy: -274.940520 where: bonds (distance) C4'-P energy: -49.878 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -63.489 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -70.281 Dist. restrs. and SS energy: -79.200 (S_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: 44 Temperature: 1.000000 Total energy: -900.909150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.909150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.309150 (E_RNA) where: Base-Base interactions energy: -531.769 where: short stacking energy: -240.252 Base-Backbone interact. energy: -0.697 local terms energy: -274.842814 where: bonds (distance) C4'-P energy: -54.413 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -67.727 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -60.058 Dist. restrs. and SS energy: -93.600 (S_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: 44 Temperature: 1.050000 Total energy: -852.442485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.442485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.842485 (E_RNA) where: Base-Base interactions energy: -514.353 where: short stacking energy: -231.553 Base-Backbone interact. energy: 1.431 local terms energy: -245.919872 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: -93.600 (S_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: 44 Temperature: 1.100000 Total energy: -711.332758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.332758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.132758 (E_RNA) where: Base-Base interactions energy: -386.600 where: short stacking energy: -190.574 Base-Backbone interact. energy: -0.991 local terms energy: -235.542088 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -55.604 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -670.552305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.552305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.752305 (E_RNA) where: Base-Base interactions energy: -353.368 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.827 local terms energy: -224.557829 where: bonds (distance) C4'-P energy: -48.790 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -50.336 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: -91.800 (S_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: 44 Temperature: 1.200000 Total energy: -661.516430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.516430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.916430 (E_RNA) where: Base-Base interactions energy: -353.999 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.535 local terms energy: -213.381769 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -34.747 Dist. restrs. and SS energy: -93.600 (S_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: 44 Temperature: 1.250000 Total energy: -681.730912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.730912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.930912 (E_RNA) where: Base-Base interactions energy: -375.499 where: short stacking energy: -162.269 Base-Backbone interact. energy: -1.022 local terms energy: -213.410164 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -572.258452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.258452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.258452 (E_RNA) where: Base-Base interactions energy: -281.007 where: short stacking energy: -141.858 Base-Backbone interact. energy: -0.877 local terms energy: -218.373714 where: bonds (distance) C4'-P energy: -52.531 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -542.291412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.291412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.691412 (E_RNA) where: Base-Base interactions energy: -280.601 where: short stacking energy: -124.898 Base-Backbone interact. energy: 0.247 local terms energy: -177.336957 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -17.823 Dist. restrs. and SS energy: -84.600 (S_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: 45 Temperature: 0.900000 Total energy: -985.866629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.866629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.266629 (E_RNA) where: Base-Base interactions energy: -597.231 where: short stacking energy: -258.375 Base-Backbone interact. energy: -0.006 local terms energy: -277.029901 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -55.008 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -69.419 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -926.258882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.258882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.658882 (E_RNA) where: Base-Base interactions energy: -547.740 where: short stacking energy: -236.875 Base-Backbone interact. energy: -0.585 local terms energy: -284.334236 where: bonds (distance) C4'-P energy: -56.102 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -66.898 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -64.716 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -877.561377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.561377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.361377 (E_RNA) where: Base-Base interactions energy: -544.205 where: short stacking energy: -231.139 Base-Backbone interact. energy: -0.860 local terms energy: -253.296925 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -68.327 Dist. restrs. and SS energy: -79.200 (S_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: 45 Temperature: 1.050000 Total energy: -852.067735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.067735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.067735 (E_RNA) where: Base-Base interactions energy: -504.146 where: short stacking energy: -222.723 Base-Backbone interact. energy: -0.409 local terms energy: -257.513256 where: bonds (distance) C4'-P energy: -57.872 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -61.658 Dist. restrs. and SS energy: -90.000 (S_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: 45 Temperature: 1.100000 Total energy: -709.008651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.008651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.408651 (E_RNA) where: Base-Base interactions energy: -391.947 where: short stacking energy: -195.470 Base-Backbone interact. energy: -0.845 local terms energy: -222.616758 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -58.021 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -690.259594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.259594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.659594 (E_RNA) where: Base-Base interactions energy: -372.825 where: short stacking energy: -182.535 Base-Backbone interact. energy: 0.386 local terms energy: -224.219715 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -712.454005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.454005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.654005 (E_RNA) where: Base-Base interactions energy: -407.254 where: short stacking energy: -180.809 Base-Backbone interact. energy: 0.642 local terms energy: -214.041734 where: bonds (distance) C4'-P energy: -54.397 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -588.085245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.085245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.885245 (E_RNA) where: Base-Base interactions energy: -319.104 where: short stacking energy: -149.189 Base-Backbone interact. energy: 1.704 local terms energy: -200.485056 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: -70.200 (S_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: 45 Temperature: 1.300000 Total energy: -635.290222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.290222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.290222 (E_RNA) where: Base-Base interactions energy: -322.857 where: short stacking energy: -147.654 Base-Backbone interact. energy: -1.015 local terms energy: -221.418100 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -535.354044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.354044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.954044 (E_RNA) where: Base-Base interactions energy: -280.123 where: short stacking energy: -132.487 Base-Backbone interact. energy: 3.544 local terms energy: -181.375741 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: -77.400 (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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -997.270208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.270208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.270208 (E_RNA) where: Base-Base interactions energy: -603.160 where: short stacking energy: -284.588 Base-Backbone interact. energy: -1.076 local terms energy: -285.033294 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -55.450 flat angles C4'-P-C4' energy: -60.309 flat angles P-C4'-P energy: -43.505 tors. eta vs tors. theta energy: -81.539 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -923.550289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.550289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.950289 (E_RNA) where: Base-Base interactions energy: -578.164 where: short stacking energy: -241.381 Base-Backbone interact. energy: 1.132 local terms energy: -252.918013 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -54.361 Dist. restrs. and SS energy: -93.600 (S_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: 46 Temperature: 1.000000 Total energy: -874.104665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.104665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.504665 (E_RNA) where: Base-Base interactions energy: -522.654 where: short stacking energy: -238.230 Base-Backbone interact. energy: -0.693 local terms energy: -257.156980 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -63.022 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -871.282904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.282904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.482904 (E_RNA) where: Base-Base interactions energy: -549.818 where: short stacking energy: -233.306 Base-Backbone interact. energy: -0.117 local terms energy: -247.547896 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -72.026 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -713.399353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.399353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.599353 (E_RNA) where: Base-Base interactions energy: -391.300 where: short stacking energy: -186.413 Base-Backbone interact. energy: -0.086 local terms energy: -230.213794 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -665.491354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.491354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.891354 (E_RNA) where: Base-Base interactions energy: -356.799 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.011 local terms energy: -215.080938 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -608.967767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.967767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.367767 (E_RNA) where: Base-Base interactions energy: -343.568 where: short stacking energy: -164.815 Base-Backbone interact. energy: 0.959 local terms energy: -199.757968 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: -66.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -674.324717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.324717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.724717 (E_RNA) where: Base-Base interactions energy: -380.743 where: short stacking energy: -167.190 Base-Backbone interact. energy: 1.481 local terms energy: -201.462641 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: -93.600 (S_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: 46 Temperature: 1.300000 Total energy: -629.776545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.776545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.576545 (E_RNA) where: Base-Base interactions energy: -351.948 where: short stacking energy: -151.490 Base-Backbone interact. energy: 1.149 local terms energy: -190.777780 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -564.014511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.014511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.214511 (E_RNA) where: Base-Base interactions energy: -297.253 where: short stacking energy: -131.067 Base-Backbone interact. energy: -1.069 local terms energy: -182.891584 where: bonds (distance) C4'-P energy: -46.673 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -12.089 Dist. restrs. and SS energy: -82.800 (S_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: 47 Temperature: 0.900000 Total energy: -1000.308034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.308034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.308034 (E_RNA) where: Base-Base interactions energy: -595.454 where: short stacking energy: -268.474 Base-Backbone interact. energy: -0.460 local terms energy: -296.393977 where: bonds (distance) C4'-P energy: -55.317 bonds (distance) P-C4' energy: -59.855 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -81.326 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -920.325518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.325518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.725518 (E_RNA) where: Base-Base interactions energy: -567.097 where: short stacking energy: -241.660 Base-Backbone interact. energy: -0.699 local terms energy: -258.928925 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: -93.600 (S_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: 47 Temperature: 1.000000 Total energy: -889.692382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.692382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.092382 (E_RNA) where: Base-Base interactions energy: -536.639 where: short stacking energy: -249.493 Base-Backbone interact. energy: -0.151 local terms energy: -259.302764 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -57.942 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -65.366 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -875.781740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.781740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.781740 (E_RNA) where: Base-Base interactions energy: -549.966 where: short stacking energy: -245.621 Base-Backbone interact. energy: -0.886 local terms energy: -252.929808 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -57.201 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -66.249 Dist. restrs. and SS energy: -72.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -697.878809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.878809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.278809 (E_RNA) where: Base-Base interactions energy: -385.328 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.892 local terms energy: -218.058388 where: bonds (distance) C4'-P energy: -47.238 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: -93.600 (S_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: 47 Temperature: 1.150000 Total energy: -676.549918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.549918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949918 (E_RNA) where: Base-Base interactions energy: -361.161 where: short stacking energy: -165.642 Base-Backbone interact. energy: 0.066 local terms energy: -221.854998 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -47.374 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -624.855703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.855703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.455703 (E_RNA) where: Base-Base interactions energy: -357.251 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.450 local terms energy: -198.753971 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: -68.400 (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: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -663.568575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.568575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.568575 (E_RNA) where: Base-Base interactions energy: -370.245 where: short stacking energy: -150.323 Base-Backbone interact. energy: 0.021 local terms energy: -203.344146 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: -90.000 (S_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: 47 Temperature: 1.300000 Total energy: -630.827655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.827655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.027655 (E_RNA) where: Base-Base interactions energy: -365.137 where: short stacking energy: -161.341 Base-Backbone interact. energy: 2.554 local terms energy: -176.444705 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -551.634245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.634245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.434245 (E_RNA) where: Base-Base interactions energy: -291.479 where: short stacking energy: -117.515 Base-Backbone interact. energy: -0.600 local terms energy: -171.355197 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -990.904425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.904425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.504425 (E_RNA) where: Base-Base interactions energy: -606.596 where: short stacking energy: -272.579 Base-Backbone interact. energy: -1.254 local terms energy: -269.655161 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -54.332 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -78.117 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -937.307924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.307924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.707924 (E_RNA) where: Base-Base interactions energy: -567.991 where: short stacking energy: -257.132 Base-Backbone interact. energy: 2.838 local terms energy: -278.555759 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -61.462 flat angles C4'-P-C4' energy: -62.103 flat angles P-C4'-P energy: -38.846 tors. eta vs tors. theta energy: -66.573 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -871.224915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.224915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.424915 (E_RNA) where: Base-Base interactions energy: -516.395 where: short stacking energy: -221.396 Base-Backbone interact. energy: -1.542 local terms energy: -279.487593 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -60.009 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -68.044 Dist. restrs. and SS energy: -73.800 (S_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: 48 Temperature: 1.050000 Total energy: -835.527966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.527966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.527966 (E_RNA) where: Base-Base interactions energy: -494.725 where: short stacking energy: -192.513 Base-Backbone interact. energy: -1.255 local terms energy: -249.548103 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -65.399 flat angles P-C4'-P energy: -41.273 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -718.825837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.825837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.825837 (E_RNA) where: Base-Base interactions energy: -411.187 where: short stacking energy: -203.195 Base-Backbone interact. energy: 0.208 local terms energy: -217.846426 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: -90.000 (S_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: 48 Temperature: 1.150000 Total energy: -691.011497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.011497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.211497 (E_RNA) where: Base-Base interactions energy: -383.725 where: short stacking energy: -196.156 Base-Backbone interact. energy: 2.517 local terms energy: -218.003087 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -52.651 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -671.738078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.738078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.738078 (E_RNA) where: Base-Base interactions energy: -371.266 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.259 local terms energy: -210.213333 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -651.543389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.543389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.143389 (E_RNA) where: Base-Base interactions energy: -368.901 where: short stacking energy: -162.997 Base-Backbone interact. energy: 0.353 local terms energy: -214.595241 where: bonds (distance) C4'-P energy: -53.024 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: -68.400 (S_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: 48 Temperature: 1.300000 Total energy: -621.286986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.286986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.486986 (E_RNA) where: Base-Base interactions energy: -346.359 where: short stacking energy: -140.548 Base-Backbone interact. energy: -1.401 local terms energy: -181.726914 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -579.708261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.708261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.108261 (E_RNA) where: Base-Base interactions energy: -299.642 where: short stacking energy: -141.149 Base-Backbone interact. energy: -0.746 local terms energy: -194.719999 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1005.553272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.553272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.353272 (E_RNA) where: Base-Base interactions energy: -600.798 where: short stacking energy: -270.898 Base-Backbone interact. energy: -2.133 local terms energy: -296.422487 where: bonds (distance) C4'-P energy: -52.908 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -64.782 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -79.355 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -931.742255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.742255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.942255 (E_RNA) where: Base-Base interactions energy: -565.858 where: short stacking energy: -240.818 Base-Backbone interact. energy: 1.033 local terms energy: -275.117675 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -62.837 flat angles C4'-P-C4' energy: -65.391 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -61.495 Dist. restrs. and SS energy: -91.800 (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: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -872.747233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.747233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.147233 (E_RNA) where: Base-Base interactions energy: -535.339 where: short stacking energy: -251.226 Base-Backbone interact. energy: -0.646 local terms energy: -261.162023 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: -75.600 (S_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: 49 Temperature: 1.050000 Total energy: -865.708584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.708584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.908584 (E_RNA) where: Base-Base interactions energy: -506.476 where: short stacking energy: -246.619 Base-Backbone interact. energy: -0.113 local terms energy: -267.320296 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -68.368 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -695.119231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.119231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.319231 (E_RNA) where: Base-Base interactions energy: -372.764 where: short stacking energy: -179.776 Base-Backbone interact. energy: 0.354 local terms energy: -230.909056 where: bonds (distance) C4'-P energy: -56.485 bonds (distance) P-C4' energy: -63.751 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -726.730617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.730617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.130617 (E_RNA) where: Base-Base interactions energy: -398.909 where: short stacking energy: -167.162 Base-Backbone interact. energy: 0.123 local terms energy: -234.344571 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: -93.600 (S_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: 49 Temperature: 1.200000 Total energy: -654.539705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.539705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.939705 (E_RNA) where: Base-Base interactions energy: -347.536 where: short stacking energy: -172.137 Base-Backbone interact. energy: 0.357 local terms energy: -213.760918 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -645.145303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.145303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.345303 (E_RNA) where: Base-Base interactions energy: -371.810 where: short stacking energy: -145.516 Base-Backbone interact. energy: 4.461 local terms energy: -185.996320 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -667.006184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.006184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.806184 (E_RNA) where: Base-Base interactions energy: -389.090 where: short stacking energy: -178.745 Base-Backbone interact. energy: 1.208 local terms energy: -208.924377 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: -70.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -576.545275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.545275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.745275 (E_RNA) where: Base-Base interactions energy: -298.259 where: short stacking energy: -119.140 Base-Backbone interact. energy: -0.201 local terms energy: -186.285328 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: -91.800 (S_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: 50 Temperature: 0.900000 Total energy: -1014.092895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.092895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.492895 (E_RNA) where: Base-Base interactions energy: -605.926 where: short stacking energy: -275.042 Base-Backbone interact. energy: -0.607 local terms energy: -295.960040 where: bonds (distance) C4'-P energy: -60.204 bonds (distance) P-C4' energy: -62.249 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -76.244 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -936.311690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.311690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.311690 (E_RNA) where: Base-Base interactions energy: -574.904 where: short stacking energy: -254.876 Base-Backbone interact. energy: -1.460 local terms energy: -269.947574 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -54.445 flat angles C4'-P-C4' energy: -65.429 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -67.751 Dist. restrs. and SS energy: -90.000 (S_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: 50 Temperature: 1.000000 Total energy: -902.496998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.496998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.696998 (E_RNA) where: Base-Base interactions energy: -541.204 where: short stacking energy: -247.013 Base-Backbone interact. energy: -1.630 local terms energy: -267.862514 where: bonds (distance) C4'-P energy: -53.148 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -72.148 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -869.927799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.927799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.727799 (E_RNA) where: Base-Base interactions energy: -524.367 where: short stacking energy: -234.986 Base-Backbone interact. energy: 1.277 local terms energy: -267.637942 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -64.076 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -67.914 Dist. restrs. and SS energy: -79.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -763.765943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.765943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.165943 (E_RNA) where: Base-Base interactions energy: -433.070 where: short stacking energy: -185.493 Base-Backbone interact. energy: 0.097 local terms energy: -237.193483 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -674.151546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.151546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.351546 (E_RNA) where: Base-Base interactions energy: -357.068 where: short stacking energy: -167.376 Base-Backbone interact. energy: -3.712 local terms energy: -221.571222 where: bonds (distance) C4'-P energy: -50.060 bonds (distance) P-C4' energy: -55.540 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -664.485549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.485549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.885549 (E_RNA) where: Base-Base interactions energy: -380.258 where: short stacking energy: -154.058 Base-Backbone interact. energy: 2.055 local terms energy: -192.682750 where: bonds (distance) C4'-P energy: -48.691 bonds (distance) P-C4' energy: -51.431 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: -93.600 (S_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: 50 Temperature: 1.250000 Total energy: -636.839612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.839612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.039612 (E_RNA) where: Base-Base interactions energy: -349.879 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.851 local terms energy: -194.309367 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -624.631708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.631708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.031708 (E_RNA) where: Base-Base interactions energy: -321.820 where: short stacking energy: -146.662 Base-Backbone interact. energy: 0.187 local terms energy: -209.398557 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: -93.600 (S_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: 50 Temperature: 1.350000 Total energy: -608.582728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.582728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.382728 (E_RNA) where: Base-Base interactions energy: -341.930 where: short stacking energy: -175.693 Base-Backbone interact. energy: 0.590 local terms energy: -197.042592 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: -70.200 (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: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1008.028956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.028956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.628956 (E_RNA) where: Base-Base interactions energy: -606.019 where: short stacking energy: -267.282 Base-Backbone interact. energy: -0.796 local terms energy: -287.813892 where: bonds (distance) C4'-P energy: -55.736 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -58.866 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -71.616 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -933.464584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.464584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.064584 (E_RNA) where: Base-Base interactions energy: -559.238 where: short stacking energy: -245.523 Base-Backbone interact. energy: -0.669 local terms energy: -278.157339 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -66.079 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -70.198 Dist. restrs. and SS energy: -95.400 (S_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: 51 Temperature: 1.000000 Total energy: -908.158657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.158657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.358657 (E_RNA) where: Base-Base interactions energy: -547.726 where: short stacking energy: -236.089 Base-Backbone interact. energy: -1.663 local terms energy: -266.969553 where: bonds (distance) C4'-P energy: -51.299 bonds (distance) P-C4' energy: -54.179 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -68.626 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -833.330510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.330510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.330510 (E_RNA) where: Base-Base interactions energy: -502.114 where: short stacking energy: -223.776 Base-Backbone interact. energy: -2.121 local terms energy: -248.095389 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -60.211 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -773.630687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.630687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.630687 (E_RNA) where: Base-Base interactions energy: -454.388 where: short stacking energy: -202.642 Base-Backbone interact. energy: -0.336 local terms energy: -228.907377 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -52.784 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -677.051651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.051651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.451651 (E_RNA) where: Base-Base interactions energy: -375.110 where: short stacking energy: -180.975 Base-Backbone interact. energy: 1.871 local terms energy: -210.212628 where: bonds (distance) C4'-P energy: -49.770 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -680.247424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.247424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.447424 (E_RNA) where: Base-Base interactions energy: -387.650 where: short stacking energy: -160.357 Base-Backbone interact. energy: 0.721 local terms energy: -201.518051 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -645.649501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.649501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.649501 (E_RNA) where: Base-Base interactions energy: -350.647 where: short stacking energy: -168.801 Base-Backbone interact. energy: 0.441 local terms energy: -205.443841 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: -90.000 (S_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: 51 Temperature: 1.300000 Total energy: -644.707593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.707593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.907593 (E_RNA) where: Base-Base interactions energy: -362.122 where: short stacking energy: -172.693 Base-Backbone interact. energy: 0.385 local terms energy: -191.170558 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: -91.800 (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: 51 Temperature: 1.350000 Total energy: -539.882067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.882067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.482067 (E_RNA) where: Base-Base interactions energy: -293.995 where: short stacking energy: -132.330 Base-Backbone interact. energy: 0.697 local terms energy: -178.184324 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: -68.400 (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: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1027.788713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.788713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.388713 (E_RNA) where: Base-Base interactions energy: -617.072 where: short stacking energy: -263.591 Base-Backbone interact. energy: -1.449 local terms energy: -295.867268 where: bonds (distance) C4'-P energy: -55.198 bonds (distance) P-C4' energy: -58.297 flat angles C4'-P-C4' energy: -62.942 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -82.723 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -944.606463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.606463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.806463 (E_RNA) where: Base-Base interactions energy: -574.054 where: short stacking energy: -231.978 Base-Backbone interact. energy: -0.387 local terms energy: -278.365726 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -59.161 flat angles C4'-P-C4' energy: -60.643 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -62.919 Dist. restrs. and SS energy: -91.800 (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: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -924.932873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.932873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.332873 (E_RNA) where: Base-Base interactions energy: -564.008 where: short stacking energy: -255.304 Base-Backbone interact. energy: 2.307 local terms energy: -269.632557 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -75.533 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -841.922919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.922919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.322919 (E_RNA) where: Base-Base interactions energy: -495.142 where: short stacking energy: -195.068 Base-Backbone interact. energy: -1.581 local terms energy: -260.599333 where: bonds (distance) C4'-P energy: -55.453 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -59.099 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -53.573 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -763.760347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.760347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.160347 (E_RNA) where: Base-Base interactions energy: -452.127 where: short stacking energy: -183.963 Base-Backbone interact. energy: -1.240 local terms energy: -216.793326 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -679.341806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.341806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.341806 (E_RNA) where: Base-Base interactions energy: -375.509 where: short stacking energy: -172.641 Base-Backbone interact. energy: 0.303 local terms energy: -214.135454 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -690.760512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.760512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.160512 (E_RNA) where: Base-Base interactions energy: -398.764 where: short stacking energy: -175.353 Base-Backbone interact. energy: 0.518 local terms energy: -198.915073 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -622.706557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.706557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.106557 (E_RNA) where: Base-Base interactions energy: -319.966 where: short stacking energy: -151.315 Base-Backbone interact. energy: 1.157 local terms energy: -210.298068 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: -93.600 (S_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: 52 Temperature: 1.300000 Total energy: -619.839116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.839116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.039116 (E_RNA) where: Base-Base interactions energy: -332.777 where: short stacking energy: -137.176 Base-Backbone interact. energy: -1.493 local terms energy: -193.768887 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: -91.800 (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: 52 Temperature: 1.350000 Total energy: -606.952107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.952107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.352107 (E_RNA) where: Base-Base interactions energy: -320.076 where: short stacking energy: -137.729 Base-Backbone interact. energy: -1.108 local terms energy: -210.168088 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: -75.600 (S_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: 53 Temperature: 0.900000 Total energy: -1006.586082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.586082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.986082 (E_RNA) where: Base-Base interactions energy: -600.776 where: short stacking energy: -258.155 Base-Backbone interact. energy: -0.815 local terms energy: -293.394966 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -63.863 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -79.389 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -968.133937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.133937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.533937 (E_RNA) where: Base-Base interactions energy: -606.237 where: short stacking energy: -268.496 Base-Backbone interact. energy: -0.705 local terms energy: -267.592385 where: bonds (distance) C4'-P energy: -53.764 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -63.976 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -73.835 Dist. restrs. and SS energy: -93.600 (S_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: 53 Temperature: 1.000000 Total energy: -924.408081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.408081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.408081 (E_RNA) where: Base-Base interactions energy: -553.949 where: short stacking energy: -242.558 Base-Backbone interact. energy: -0.797 local terms energy: -279.661750 where: bonds (distance) C4'-P energy: -57.787 bonds (distance) P-C4' energy: -56.236 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -64.827 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -860.432856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.432856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.032856 (E_RNA) where: Base-Base interactions energy: -514.336 where: short stacking energy: -209.931 Base-Backbone interact. energy: -2.090 local terms energy: -257.606609 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -803.954317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.954317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.354317 (E_RNA) where: Base-Base interactions energy: -458.636 where: short stacking energy: -198.133 Base-Backbone interact. energy: -0.953 local terms energy: -250.765408 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -715.745305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.745305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.745305 (E_RNA) where: Base-Base interactions energy: -380.538 where: short stacking energy: -181.791 Base-Backbone interact. energy: -1.349 local terms energy: -243.857919 where: bonds (distance) C4'-P energy: -55.952 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: -90.000 (S_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: 53 Temperature: 1.200000 Total energy: -670.885521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.885521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.285521 (E_RNA) where: Base-Base interactions energy: -370.408 where: short stacking energy: -173.590 Base-Backbone interact. energy: -1.053 local terms energy: -205.824983 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -646.362227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.362227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.962227 (E_RNA) where: Base-Base interactions energy: -347.045 where: short stacking energy: -157.420 Base-Backbone interact. energy: 0.248 local terms energy: -213.165189 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -53.735 flat angles C4'-P-C4' energy: -61.620 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: -86.400 (S_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: 53 Temperature: 1.300000 Total energy: -614.197992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.197992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.997992 (E_RNA) where: Base-Base interactions energy: -333.900 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.968 local terms energy: -191.130500 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: -88.200 (S_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: 53 Temperature: 1.350000 Total energy: -608.860538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.860538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.460538 (E_RNA) where: Base-Base interactions energy: -322.072 where: short stacking energy: -144.587 Base-Backbone interact. energy: -0.600 local terms energy: -208.788736 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -55.305 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -31.122 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: -77.400 (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: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1013.633996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.633996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.833996 (E_RNA) where: Base-Base interactions energy: -610.398 where: short stacking energy: -275.006 Base-Backbone interact. energy: -1.323 local terms energy: -292.113401 where: bonds (distance) C4'-P energy: -58.704 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -60.646 flat angles P-C4'-P energy: -35.835 tors. eta vs tors. theta energy: -81.485 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -945.147627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.147627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.547627 (E_RNA) where: Base-Base interactions energy: -577.069 where: short stacking energy: -256.265 Base-Backbone interact. energy: 0.531 local terms energy: -275.009767 where: bonds (distance) C4'-P energy: -52.591 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -61.834 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -71.465 Dist. restrs. and SS energy: -93.600 (S_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: 54 Temperature: 1.000000 Total energy: -933.874610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.874610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.274610 (E_RNA) where: Base-Base interactions energy: -573.194 where: short stacking energy: -229.536 Base-Backbone interact. energy: -0.141 local terms energy: -266.939688 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -61.097 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -870.793703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.793703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.193703 (E_RNA) where: Base-Base interactions energy: -515.676 where: short stacking energy: -223.194 Base-Backbone interact. energy: -0.581 local terms energy: -269.936513 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -59.022 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -66.062 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -811.366651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.366651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.566651 (E_RNA) where: Base-Base interactions energy: -472.459 where: short stacking energy: -211.014 Base-Backbone interact. energy: -0.876 local terms energy: -246.231979 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -62.193 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -680.434541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.434541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.834541 (E_RNA) where: Base-Base interactions energy: -379.043 where: short stacking energy: -181.333 Base-Backbone interact. energy: -0.496 local terms energy: -207.295744 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -657.735805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.735805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.935805 (E_RNA) where: Base-Base interactions energy: -330.041 where: short stacking energy: -151.372 Base-Backbone interact. energy: -1.405 local terms energy: -234.489277 where: bonds (distance) C4'-P energy: -55.500 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -39.828 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -649.860669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.860669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.860669 (E_RNA) where: Base-Base interactions energy: -347.487 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.451 local terms energy: -211.922336 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -55.347 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: -90.000 (S_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: 54 Temperature: 1.300000 Total energy: -611.424072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.424072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.624072 (E_RNA) where: Base-Base interactions energy: -335.183 where: short stacking energy: -138.969 Base-Backbone interact. energy: -2.370 local terms energy: -182.071002 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: -91.800 (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: 54 Temperature: 1.350000 Total energy: -541.928718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.928718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.128718 (E_RNA) where: Base-Base interactions energy: -288.694 where: short stacking energy: -143.077 Base-Backbone interact. energy: -0.943 local terms energy: -178.491990 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: -73.800 (S_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: 55 Temperature: 0.900000 Total energy: -1010.727758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.727758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.127758 (E_RNA) where: Base-Base interactions energy: -610.438 where: short stacking energy: -267.647 Base-Backbone interact. energy: -0.711 local terms energy: -287.979050 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -76.521 Dist. restrs. and SS energy: -111.600 (S_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: 55 Temperature: 0.950000 Total energy: -940.969693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.969693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.369693 (E_RNA) where: Base-Base interactions energy: -584.017 where: short stacking energy: -244.724 Base-Backbone interact. energy: -0.154 local terms energy: -263.199130 where: bonds (distance) C4'-P energy: -62.159 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -41.369 tors. eta vs tors. theta energy: -62.161 Dist. restrs. and SS energy: -93.600 (S_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: 55 Temperature: 1.000000 Total energy: -955.740796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.740796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.140796 (E_RNA) where: Base-Base interactions energy: -587.841 where: short stacking energy: -259.996 Base-Backbone interact. energy: -0.571 local terms energy: -273.728398 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -60.791 flat angles P-C4'-P energy: -42.975 tors. eta vs tors. theta energy: -72.469 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -876.993245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.993245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.793245 (E_RNA) where: Base-Base interactions energy: -518.970 where: short stacking energy: -225.067 Base-Backbone interact. energy: -0.625 local terms energy: -269.198222 where: bonds (distance) C4'-P energy: -50.309 bonds (distance) P-C4' energy: -59.683 flat angles C4'-P-C4' energy: -58.441 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -69.249 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -796.044335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.044335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.244335 (E_RNA) where: Base-Base interactions energy: -465.685 where: short stacking energy: -212.486 Base-Backbone interact. energy: -1.543 local terms energy: -237.016475 where: bonds (distance) C4'-P energy: -53.896 bonds (distance) P-C4' energy: -41.226 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -63.964 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -696.742663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.742663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.942663 (E_RNA) where: Base-Base interactions energy: -379.435 where: short stacking energy: -165.555 Base-Backbone interact. energy: 0.399 local terms energy: -225.907288 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -62.129 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -668.145900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.145900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.545900 (E_RNA) where: Base-Base interactions energy: -369.799 where: short stacking energy: -167.986 Base-Backbone interact. energy: 0.150 local terms energy: -204.896246 where: bonds (distance) C4'-P energy: -53.617 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: -93.600 (S_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: 55 Temperature: 1.250000 Total energy: -624.317406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.317406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.317406 (E_RNA) where: Base-Base interactions energy: -336.431 where: short stacking energy: -140.024 Base-Backbone interact. energy: 1.682 local terms energy: -199.568754 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -658.227584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.227584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.427584 (E_RNA) where: Base-Base interactions energy: -359.499 where: short stacking energy: -155.989 Base-Backbone interact. energy: -0.478 local terms energy: -206.450527 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -59.409 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: -91.800 (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: 55 Temperature: 1.350000 Total energy: -533.387135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.387135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.187135 (E_RNA) where: Base-Base interactions energy: -287.924 where: short stacking energy: -131.890 Base-Backbone interact. energy: -1.998 local terms energy: -173.264933 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: -70.200 (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: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1017.878449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.878449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.478449 (E_RNA) where: Base-Base interactions energy: -614.398 where: short stacking energy: -248.636 Base-Backbone interact. energy: -0.589 local terms energy: -289.491780 where: bonds (distance) C4'-P energy: -55.959 bonds (distance) P-C4' energy: -64.421 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -73.110 Dist. restrs. and SS energy: -113.400 (S_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: 56 Temperature: 0.950000 Total energy: -951.911718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.911718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.111718 (E_RNA) where: Base-Base interactions energy: -580.016 where: short stacking energy: -249.988 Base-Backbone interact. energy: 0.439 local terms energy: -280.534902 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -71.829 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -929.187441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.187441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.587441 (E_RNA) where: Base-Base interactions energy: -570.792 where: short stacking energy: -245.562 Base-Backbone interact. energy: -0.829 local terms energy: -263.966227 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -861.745593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.745593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.545593 (E_RNA) where: Base-Base interactions energy: -518.384 where: short stacking energy: -216.331 Base-Backbone interact. energy: -1.400 local terms energy: -253.761281 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -60.393 flat angles P-C4'-P energy: -36.828 tors. eta vs tors. theta energy: -61.421 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -764.198890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.198890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.398890 (E_RNA) where: Base-Base interactions energy: -451.563 where: short stacking energy: -197.973 Base-Backbone interact. energy: 0.093 local terms energy: -220.929198 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -686.266800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.266800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.466800 (E_RNA) where: Base-Base interactions energy: -386.228 where: short stacking energy: -165.397 Base-Backbone interact. energy: 1.413 local terms energy: -209.651789 where: bonds (distance) C4'-P energy: -50.398 bonds (distance) P-C4' energy: -53.617 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -665.115558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.115558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.515558 (E_RNA) where: Base-Base interactions energy: -358.519 where: short stacking energy: -153.195 Base-Backbone interact. energy: 2.032 local terms energy: -215.028234 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -39.457 tors. eta vs tors. theta energy: -32.705 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -617.316148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.316148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.516148 (E_RNA) where: Base-Base interactions energy: -335.476 where: short stacking energy: -147.946 Base-Backbone interact. energy: 1.098 local terms energy: -191.137859 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -633.290777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.290777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.690777 (E_RNA) where: Base-Base interactions energy: -358.958 where: short stacking energy: -162.587 Base-Backbone interact. energy: -1.051 local terms energy: -179.681607 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -49.318 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -620.045880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.045880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.045880 (E_RNA) where: Base-Base interactions energy: -332.604 where: short stacking energy: -135.369 Base-Backbone interact. energy: -1.642 local terms energy: -186.800218 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: -99.000 (S_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: 57 Temperature: 0.900000 Total energy: -1015.216242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.216242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.616242 (E_RNA) where: Base-Base interactions energy: -597.967 where: short stacking energy: -278.138 Base-Backbone interact. energy: -0.961 local terms energy: -304.688619 where: bonds (distance) C4'-P energy: -59.645 bonds (distance) P-C4' energy: -60.943 flat angles C4'-P-C4' energy: -62.337 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -82.302 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -954.090492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.090492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.490492 (E_RNA) where: Base-Base interactions energy: -587.589 where: short stacking energy: -249.451 Base-Backbone interact. energy: -1.049 local terms energy: -271.852782 where: bonds (distance) C4'-P energy: -55.064 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -65.861 Dist. restrs. and SS energy: -93.600 (S_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: 57 Temperature: 1.000000 Total energy: -930.482634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.482634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.882634 (E_RNA) where: Base-Base interactions energy: -568.039 where: short stacking energy: -236.819 Base-Backbone interact. energy: -2.003 local terms energy: -266.840531 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -44.655 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -854.824461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.824461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.424461 (E_RNA) where: Base-Base interactions energy: -522.647 where: short stacking energy: -225.922 Base-Backbone interact. energy: 1.415 local terms energy: -247.193245 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -69.945 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -810.962208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.962208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.162208 (E_RNA) where: Base-Base interactions energy: -477.484 where: short stacking energy: -213.458 Base-Backbone interact. energy: -0.690 local terms energy: -240.988707 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -56.434 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -722.529929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.529929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.729929 (E_RNA) where: Base-Base interactions energy: -411.916 where: short stacking energy: -187.405 Base-Backbone interact. energy: -2.149 local terms energy: -216.664335 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -668.481135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.481135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.881135 (E_RNA) where: Base-Base interactions energy: -365.577 where: short stacking energy: -174.770 Base-Backbone interact. energy: 0.008 local terms energy: -209.312440 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -37.057 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: -93.600 (S_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: 57 Temperature: 1.250000 Total energy: -643.053060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.053060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.453060 (E_RNA) where: Base-Base interactions energy: -342.743 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.310 local terms energy: -215.400269 where: bonds (distance) C4'-P energy: -48.934 bonds (distance) P-C4' energy: -52.585 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -590.348467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.348467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.348467 (E_RNA) where: Base-Base interactions energy: -309.030 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.768 local terms energy: -190.549921 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -610.752031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.752031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.952031 (E_RNA) where: Base-Base interactions energy: -344.559 where: short stacking energy: -128.277 Base-Backbone interact. energy: 2.303 local terms energy: -167.696711 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: -100.800 (S_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: 58 Temperature: 0.900000 Total energy: -1025.953163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.953163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.153163 (E_RNA) where: Base-Base interactions energy: -619.948 where: short stacking energy: -272.725 Base-Backbone interact. energy: -1.251 local terms energy: -294.954355 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -81.631 Dist. restrs. and SS energy: -109.800 (S_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: 58 Temperature: 0.950000 Total energy: -964.869961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.869961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.269961 (E_RNA) where: Base-Base interactions energy: -597.788 where: short stacking energy: -258.864 Base-Backbone interact. energy: -0.894 local terms energy: -272.587853 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -55.463 flat angles C4'-P-C4' energy: -60.088 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -69.151 Dist. restrs. and SS energy: -93.600 (S_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: 58 Temperature: 1.000000 Total energy: -919.474163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.474163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.874163 (E_RNA) where: Base-Base interactions energy: -561.279 where: short stacking energy: -228.887 Base-Backbone interact. energy: 0.832 local terms energy: -265.427046 where: bonds (distance) C4'-P energy: -53.616 bonds (distance) P-C4' energy: -51.351 flat angles C4'-P-C4' energy: -61.504 flat angles P-C4'-P energy: -40.511 tors. eta vs tors. theta energy: -58.445 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -854.222422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.222422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.022422 (E_RNA) where: Base-Base interactions energy: -502.684 where: short stacking energy: -210.688 Base-Backbone interact. energy: -0.668 local terms energy: -262.669745 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -57.904 flat angles C4'-P-C4' energy: -60.370 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -61.506 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -809.251116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.251116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.651116 (E_RNA) where: Base-Base interactions energy: -461.794 where: short stacking energy: -210.564 Base-Backbone interact. energy: -0.496 local terms energy: -253.360403 where: bonds (distance) C4'-P energy: -56.868 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -58.143 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -715.471429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.471429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.871429 (E_RNA) where: Base-Base interactions energy: -401.715 where: short stacking energy: -179.478 Base-Backbone interact. energy: -0.394 local terms energy: -219.762450 where: bonds (distance) C4'-P energy: -44.057 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -661.746717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.746717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.546717 (E_RNA) where: Base-Base interactions energy: -363.519 where: short stacking energy: -145.346 Base-Backbone interact. energy: -1.180 local terms energy: -208.847909 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -622.040398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.040398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.240398 (E_RNA) where: Base-Base interactions energy: -309.356 where: short stacking energy: -136.956 Base-Backbone interact. energy: -0.634 local terms energy: -220.250131 where: bonds (distance) C4'-P energy: -54.249 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -601.596184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.596184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.596184 (E_RNA) where: Base-Base interactions energy: -326.690 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.650 local terms energy: -175.255869 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -593.290484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.290484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.690484 (E_RNA) where: Base-Base interactions energy: -318.403 where: short stacking energy: -136.249 Base-Backbone interact. energy: 2.140 local terms energy: -183.427552 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -37.633 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: -93.600 (S_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: 59 Temperature: 0.900000 Total energy: -1026.297949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.297949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.497949 (E_RNA) where: Base-Base interactions energy: -611.144 where: short stacking energy: -282.494 Base-Backbone interact. energy: -0.664 local terms energy: -304.690491 where: bonds (distance) C4'-P energy: -52.065 bonds (distance) P-C4' energy: -60.985 flat angles C4'-P-C4' energy: -67.492 flat angles P-C4'-P energy: -44.628 tors. eta vs tors. theta energy: -79.521 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -947.940274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.940274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.140274 (E_RNA) where: Base-Base interactions energy: -583.894 where: short stacking energy: -243.141 Base-Backbone interact. energy: -0.914 local terms energy: -271.332355 where: bonds (distance) C4'-P energy: -50.014 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -57.784 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -67.618 Dist. restrs. and SS energy: -91.800 (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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -942.783543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.783543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.783543 (E_RNA) where: Base-Base interactions energy: -585.940 where: short stacking energy: -240.284 Base-Backbone interact. energy: -1.293 local terms energy: -265.550609 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -59.869 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -69.625 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -864.262229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.262229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.262229 (E_RNA) where: Base-Base interactions energy: -511.855 where: short stacking energy: -194.759 Base-Backbone interact. energy: -1.239 local terms energy: -261.168785 where: bonds (distance) C4'-P energy: -52.724 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -792.133615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.133615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.133615 (E_RNA) where: Base-Base interactions energy: -460.812 where: short stacking energy: -193.661 Base-Backbone interact. energy: 2.044 local terms energy: -243.366237 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -48.651 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -54.994 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -714.692557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.692557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.092557 (E_RNA) where: Base-Base interactions energy: -400.408 where: short stacking energy: -191.317 Base-Backbone interact. energy: -0.748 local terms energy: -219.936595 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -689.638601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.638601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.438601 (E_RNA) where: Base-Base interactions energy: -386.682 where: short stacking energy: -172.641 Base-Backbone interact. energy: 0.020 local terms energy: -214.776279 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -38.462 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -648.753783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.753783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.353783 (E_RNA) where: Base-Base interactions energy: -372.242 where: short stacking energy: -153.951 Base-Backbone interact. energy: -1.266 local terms energy: -170.845632 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: -104.400 (S_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: 59 Temperature: 1.300000 Total energy: -584.633653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.633653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.633653 (E_RNA) where: Base-Base interactions energy: -309.124 where: short stacking energy: -133.201 Base-Backbone interact. energy: -0.111 local terms energy: -185.398587 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -597.304676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.304676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.504676 (E_RNA) where: Base-Base interactions energy: -316.891 where: short stacking energy: -145.239 Base-Backbone interact. energy: -0.108 local terms energy: -188.505608 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -23.975 Dist. restrs. and SS energy: -91.800 (S_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: 60 Temperature: 0.900000 Total energy: -1034.237717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.237717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.837717 (E_RNA) where: Base-Base interactions energy: -614.688 where: short stacking energy: -281.749 Base-Backbone interact. energy: -1.139 local terms energy: -305.010569 where: bonds (distance) C4'-P energy: -52.783 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -49.884 tors. eta vs tors. theta energy: -88.930 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -964.785748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.785748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.585748 (E_RNA) where: Base-Base interactions energy: -595.044 where: short stacking energy: -254.555 Base-Backbone interact. energy: -3.129 local terms energy: -278.412361 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -58.481 flat angles C4'-P-C4' energy: -53.993 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -72.426 Dist. restrs. and SS energy: -88.200 (S_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: 60 Temperature: 1.000000 Total energy: -944.926373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.926373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.926373 (E_RNA) where: Base-Base interactions energy: -590.089 where: short stacking energy: -248.415 Base-Backbone interact. energy: -1.010 local terms energy: -263.827515 where: bonds (distance) C4'-P energy: -55.687 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -59.976 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -73.626 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -870.335949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.335949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.735949 (E_RNA) where: Base-Base interactions energy: -513.158 where: short stacking energy: -238.311 Base-Backbone interact. energy: -1.201 local terms energy: -271.376526 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -71.513 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -796.390334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.390334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.590334 (E_RNA) where: Base-Base interactions energy: -473.901 where: short stacking energy: -212.437 Base-Backbone interact. energy: 1.735 local terms energy: -232.424325 where: bonds (distance) C4'-P energy: -50.033 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -55.486 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -680.616440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.616440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.016440 (E_RNA) where: Base-Base interactions energy: -386.010 where: short stacking energy: -165.868 Base-Backbone interact. energy: 3.396 local terms energy: -204.402773 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -719.224405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.224405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.024405 (E_RNA) where: Base-Base interactions energy: -389.392 where: short stacking energy: -184.434 Base-Backbone interact. energy: -1.497 local terms energy: -222.135409 where: bonds (distance) C4'-P energy: -47.037 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -617.414335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.414335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.814335 (E_RNA) where: Base-Base interactions energy: -320.139 where: short stacking energy: -140.237 Base-Backbone interact. energy: -0.468 local terms energy: -203.207373 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -38.457 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: -93.600 (S_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: 60 Temperature: 1.300000 Total energy: -583.396252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.396252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.796252 (E_RNA) where: Base-Base interactions energy: -312.690 where: short stacking energy: -141.703 Base-Backbone interact. energy: -1.217 local terms energy: -175.888481 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -566.727261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.727261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.727261 (E_RNA) where: Base-Base interactions energy: -292.581 where: short stacking energy: -123.901 Base-Backbone interact. energy: -0.415 local terms energy: -183.730918 where: bonds (distance) C4'-P energy: -48.981 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -24.124 Dist. restrs. and SS energy: -90.000 (S_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: 61 Temperature: 0.900000 Total energy: -1044.727329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.727329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.527329 (E_RNA) where: Base-Base interactions energy: -648.522 where: short stacking energy: -286.595 Base-Backbone interact. energy: -0.713 local terms energy: -289.292711 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -59.904 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -85.099 Dist. restrs. and SS energy: -106.200 (S_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: 61 Temperature: 0.950000 Total energy: -969.593669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.593669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.993669 (E_RNA) where: Base-Base interactions energy: -599.782 where: short stacking energy: -265.969 Base-Backbone interact. energy: -1.541 local terms energy: -274.670413 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -56.574 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -73.228 Dist. restrs. and SS energy: -93.600 (S_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: 61 Temperature: 1.000000 Total energy: -946.444386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.444386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.844386 (E_RNA) where: Base-Base interactions energy: -587.673 where: short stacking energy: -241.309 Base-Backbone interact. energy: -1.752 local terms energy: -263.419042 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -62.160 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -61.846 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -851.935690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.935690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.735690 (E_RNA) where: Base-Base interactions energy: -510.103 where: short stacking energy: -223.488 Base-Backbone interact. energy: -1.133 local terms energy: -252.498989 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -68.282 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -786.035216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.035216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.635216 (E_RNA) where: Base-Base interactions energy: -455.441 where: short stacking energy: -198.518 Base-Backbone interact. energy: 1.145 local terms energy: -245.339550 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -46.285 flat angles C4'-P-C4' energy: -53.113 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -56.200 Dist. restrs. and SS energy: -86.400 (S_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: 61 Temperature: 1.150000 Total energy: -711.965133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.965133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.765133 (E_RNA) where: Base-Base interactions energy: -392.319 where: short stacking energy: -169.095 Base-Backbone interact. energy: 1.046 local terms energy: -214.492930 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -699.992218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.992218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.992218 (E_RNA) where: Base-Base interactions energy: -402.974 where: short stacking energy: -174.225 Base-Backbone interact. energy: -1.392 local terms energy: -205.626213 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -664.373843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.373843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.173843 (E_RNA) where: Base-Base interactions energy: -353.125 where: short stacking energy: -167.075 Base-Backbone interact. energy: 0.388 local terms energy: -223.436752 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: -88.200 (S_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: 61 Temperature: 1.300000 Total energy: -620.650781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.650781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.850781 (E_RNA) where: Base-Base interactions energy: -319.593 where: short stacking energy: -138.499 Base-Backbone interact. energy: 1.934 local terms energy: -211.191758 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -56.047 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -589.543566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.543566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.743566 (E_RNA) where: Base-Base interactions energy: -308.358 where: short stacking energy: -131.155 Base-Backbone interact. energy: 2.899 local terms energy: -183.284757 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -55.197 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1052.944668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.944668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.544668 (E_RNA) where: Base-Base interactions energy: -634.259 where: short stacking energy: -288.493 Base-Backbone interact. energy: -0.917 local terms energy: -304.368291 where: bonds (distance) C4'-P energy: -54.553 bonds (distance) P-C4' energy: -57.929 flat angles C4'-P-C4' energy: -64.727 flat angles P-C4'-P energy: -42.891 tors. eta vs tors. theta energy: -84.268 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -981.027280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.027280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.227280 (E_RNA) where: Base-Base interactions energy: -611.824 where: short stacking energy: -263.374 Base-Backbone interact. energy: -0.869 local terms energy: -276.533897 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -41.402 tors. eta vs tors. theta energy: -73.275 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -958.023144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.023144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.423144 (E_RNA) where: Base-Base interactions energy: -586.487 where: short stacking energy: -261.076 Base-Backbone interact. energy: -2.194 local terms energy: -275.742654 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -56.842 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -74.972 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -858.458598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.458598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.658598 (E_RNA) where: Base-Base interactions energy: -510.565 where: short stacking energy: -217.945 Base-Backbone interact. energy: -1.600 local terms energy: -263.493658 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -53.241 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -40.367 tors. eta vs tors. theta energy: -64.328 Dist. restrs. and SS energy: -82.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -820.558183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.558183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.758183 (E_RNA) where: Base-Base interactions energy: -492.159 where: short stacking energy: -229.397 Base-Backbone interact. energy: -0.821 local terms energy: -235.777699 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -63.980 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -735.678825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.678825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.678825 (E_RNA) where: Base-Base interactions energy: -407.666 where: short stacking energy: -187.896 Base-Backbone interact. energy: -1.425 local terms energy: -218.587255 where: bonds (distance) C4'-P energy: -55.249 bonds (distance) P-C4' energy: -42.323 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -677.985790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.985790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.185790 (E_RNA) where: Base-Base interactions energy: -389.578 where: short stacking energy: -176.753 Base-Backbone interact. energy: -0.931 local terms energy: -195.676628 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -630.964406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.964406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.364406 (E_RNA) where: Base-Base interactions energy: -331.428 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.165 local terms energy: -205.771831 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: -93.600 (S_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: 62 Temperature: 1.300000 Total energy: -621.117241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.117241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.317241 (E_RNA) where: Base-Base interactions energy: -326.503 where: short stacking energy: -138.598 Base-Backbone interact. energy: -0.528 local terms energy: -202.286383 where: bonds (distance) C4'-P energy: -55.189 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -617.313508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.313508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.513508 (E_RNA) where: Base-Base interactions energy: -344.722 where: short stacking energy: -155.394 Base-Backbone interact. energy: -1.333 local terms energy: -170.458100 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1046.300926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.300926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.900926 (E_RNA) where: Base-Base interactions energy: -619.976 where: short stacking energy: -290.615 Base-Backbone interact. energy: -0.312 local terms energy: -312.613096 where: bonds (distance) C4'-P energy: -59.424 bonds (distance) P-C4' energy: -63.244 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -45.222 tors. eta vs tors. theta energy: -86.181 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -987.108114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.108114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.308114 (E_RNA) where: Base-Base interactions energy: -620.112 where: short stacking energy: -262.628 Base-Backbone interact. energy: 0.185 local terms energy: -275.381440 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -74.836 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -947.985230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.985230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.185230 (E_RNA) where: Base-Base interactions energy: -591.792 where: short stacking energy: -252.174 Base-Backbone interact. energy: 1.923 local terms energy: -266.316704 where: bonds (distance) C4'-P energy: -59.802 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -61.180 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -58.792 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -870.868261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.868261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.268261 (E_RNA) where: Base-Base interactions energy: -505.621 where: short stacking energy: -230.837 Base-Backbone interact. energy: -1.404 local terms energy: -279.243040 where: bonds (distance) C4'-P energy: -55.409 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -62.498 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -73.893 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -781.624537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.624537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.024537 (E_RNA) where: Base-Base interactions energy: -444.350 where: short stacking energy: -201.538 Base-Backbone interact. energy: 1.326 local terms energy: -245.000442 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -57.122 Dist. restrs. and SS energy: -93.600 (S_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: 63 Temperature: 1.150000 Total energy: -718.115794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.115794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.715794 (E_RNA) where: Base-Base interactions energy: -375.954 where: short stacking energy: -179.969 Base-Backbone interact. energy: -0.647 local terms energy: -237.114789 where: bonds (distance) C4'-P energy: -55.282 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -671.042261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.042261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.242261 (E_RNA) where: Base-Base interactions energy: -382.022 where: short stacking energy: -172.939 Base-Backbone interact. energy: 0.626 local terms energy: -197.846371 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -622.893497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.893497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.293497 (E_RNA) where: Base-Base interactions energy: -346.794 where: short stacking energy: -169.885 Base-Backbone interact. energy: -0.083 local terms energy: -182.416889 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -21.811 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -618.452243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.452243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.652243 (E_RNA) where: Base-Base interactions energy: -330.125 where: short stacking energy: -150.383 Base-Backbone interact. energy: 2.498 local terms energy: -199.024734 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -649.900813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.900813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.100813 (E_RNA) where: Base-Base interactions energy: -360.920 where: short stacking energy: -145.113 Base-Backbone interact. energy: -0.939 local terms energy: -169.242120 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1045.698397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.698397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.298397 (E_RNA) where: Base-Base interactions energy: -637.365 where: short stacking energy: -269.808 Base-Backbone interact. energy: -0.346 local terms energy: -294.587132 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -58.368 flat angles C4'-P-C4' energy: -63.377 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -78.970 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -979.062544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.062544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.662544 (E_RNA) where: Base-Base interactions energy: -594.999 where: short stacking energy: -256.313 Base-Backbone interact. energy: -0.738 local terms energy: -287.925842 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -63.856 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -74.166 Dist. restrs. and SS energy: -95.400 (S_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: 64 Temperature: 1.000000 Total energy: -954.943417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.943417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.143417 (E_RNA) where: Base-Base interactions energy: -590.245 where: short stacking energy: -243.502 Base-Backbone interact. energy: -1.904 local terms energy: -270.994579 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -65.282 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -866.817415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.817415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.217415 (E_RNA) where: Base-Base interactions energy: -529.806 where: short stacking energy: -219.336 Base-Backbone interact. energy: -0.371 local terms energy: -252.040197 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -60.970 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -787.057508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.057508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.257508 (E_RNA) where: Base-Base interactions energy: -449.962 where: short stacking energy: -197.909 Base-Backbone interact. energy: 0.446 local terms energy: -245.741807 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -53.396 Dist. restrs. and SS energy: -91.800 (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: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -736.032821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.032821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.632821 (E_RNA) where: Base-Base interactions energy: -394.452 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.583 local terms energy: -236.597807 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -57.096 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -670.874898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.874898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.874898 (E_RNA) where: Base-Base interactions energy: -380.686 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.545 local terms energy: -199.643814 where: bonds (distance) C4'-P energy: -52.001 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -620.583395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.583395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.783395 (E_RNA) where: Base-Base interactions energy: -332.977 where: short stacking energy: -142.687 Base-Backbone interact. energy: -0.751 local terms energy: -195.055294 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -46.550 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -718.730517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.730517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.330517 (E_RNA) where: Base-Base interactions energy: -403.344 where: short stacking energy: -172.501 Base-Backbone interact. energy: 4.798 local terms energy: -197.783691 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: -122.400 (S_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: 64 Temperature: 1.350000 Total energy: -569.555475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.555475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.755475 (E_RNA) where: Base-Base interactions energy: -299.153 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.585 local terms energy: -178.017513 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -50.319 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1045.689169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.689169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.089169 (E_RNA) where: Base-Base interactions energy: -643.582 where: short stacking energy: -282.263 Base-Backbone interact. energy: -0.533 local terms energy: -289.973838 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -57.192 flat angles C4'-P-C4' energy: -63.280 flat angles P-C4'-P energy: -39.550 tors. eta vs tors. theta energy: -83.900 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -956.214405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.214405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.614405 (E_RNA) where: Base-Base interactions energy: -583.201 where: short stacking energy: -252.353 Base-Backbone interact. energy: -0.653 local terms energy: -278.760155 where: bonds (distance) C4'-P energy: -54.581 bonds (distance) P-C4' energy: -58.964 flat angles C4'-P-C4' energy: -57.872 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -71.844 Dist. restrs. and SS energy: -93.600 (S_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: 65 Temperature: 1.000000 Total energy: -937.826283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.826283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.226283 (E_RNA) where: Base-Base interactions energy: -579.366 where: short stacking energy: -239.772 Base-Backbone interact. energy: -1.518 local terms energy: -263.342571 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -57.305 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -66.546 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -864.687853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.687853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.287853 (E_RNA) where: Base-Base interactions energy: -523.446 where: short stacking energy: -221.033 Base-Backbone interact. energy: -1.353 local terms energy: -253.488435 where: bonds (distance) C4'-P energy: -53.259 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -64.762 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. 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: -759.564384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.564384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.164384 (E_RNA) where: Base-Base interactions energy: -438.469 where: short stacking energy: -181.738 Base-Backbone interact. energy: -2.078 local terms energy: -232.617465 where: bonds (distance) C4'-P energy: -54.211 bonds (distance) P-C4' energy: -59.572 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: -86.400 (S_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: 65 Temperature: 1.150000 Total energy: -764.696116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.696116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.296116 (E_RNA) where: Base-Base interactions energy: -427.926 where: short stacking energy: -190.272 Base-Backbone interact. energy: -0.522 local terms energy: -231.847843 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -60.479 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -667.135960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.135960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.535960 (E_RNA) where: Base-Base interactions energy: -396.480 where: short stacking energy: -175.052 Base-Backbone interact. energy: -1.126 local terms energy: -175.929416 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: -93.600 (S_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: 65 Temperature: 1.250000 Total energy: -741.220367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.220367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.420367 (E_RNA) where: Base-Base interactions energy: -424.231 where: short stacking energy: -186.409 Base-Backbone interact. energy: 1.023 local terms energy: -190.212417 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -30.895 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -579.151020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.151020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.751020 (E_RNA) where: Base-Base interactions energy: -307.999 where: short stacking energy: -138.167 Base-Backbone interact. energy: -0.614 local terms energy: -184.138398 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: -86.400 (S_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: 65 Temperature: 1.350000 Total energy: -572.682657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.682657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.082657 (E_RNA) where: Base-Base interactions energy: -291.776 where: short stacking energy: -135.196 Base-Backbone interact. energy: -2.127 local terms energy: -185.179799 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -11.302 Dist. restrs. and SS energy: -93.600 (S_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: 66 Temperature: 0.900000 Total energy: -1047.738191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.738191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.138191 (E_RNA) where: Base-Base interactions energy: -636.832 where: short stacking energy: -283.115 Base-Backbone interact. energy: -1.195 local terms energy: -298.111093 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -60.321 flat angles P-C4'-P energy: -45.271 tors. eta vs tors. theta energy: -76.367 Dist. restrs. and SS energy: -111.600 (S_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: 66 Temperature: 0.950000 Total energy: -968.490502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.490502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.290502 (E_RNA) where: Base-Base interactions energy: -592.886 where: short stacking energy: -253.191 Base-Backbone interact. energy: 0.124 local terms energy: -278.528678 where: bonds (distance) C4'-P energy: -53.613 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -42.493 tors. eta vs tors. theta energy: -76.209 Dist. restrs. and SS energy: -97.200 (S_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: 66 Temperature: 1.000000 Total energy: -949.594569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.594569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.994569 (E_RNA) where: Base-Base interactions energy: -592.650 where: short stacking energy: -246.857 Base-Backbone interact. energy: -1.132 local terms energy: -262.213129 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -50.887 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -63.787 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -877.380928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.380928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.180928 (E_RNA) where: Base-Base interactions energy: -521.869 where: short stacking energy: -235.024 Base-Backbone interact. energy: 0.868 local terms energy: -268.179698 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -56.622 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -70.111 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -828.110352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.110352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.110352 (E_RNA) where: Base-Base interactions energy: -472.244 where: short stacking energy: -218.005 Base-Backbone interact. energy: -0.379 local terms energy: -247.487271 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -60.558 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -728.571190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.571190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.771190 (E_RNA) where: Base-Base interactions energy: -408.452 where: short stacking energy: -188.089 Base-Backbone interact. energy: -1.306 local terms energy: -227.012386 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -50.612 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -771.776470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.776470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.776470 (E_RNA) where: Base-Base interactions energy: -427.728 where: short stacking energy: -172.119 Base-Backbone interact. energy: 1.318 local terms energy: -219.367050 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: -126.000 (S_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: -646.904963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.904963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.904963 (E_RNA) where: Base-Base interactions energy: -350.261 where: short stacking energy: -147.842 Base-Backbone interact. energy: 2.025 local terms energy: -208.668321 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: -90.000 (S_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: 66 Temperature: 1.300000 Total energy: -604.437259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.437259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.837259 (E_RNA) where: Base-Base interactions energy: -317.200 where: short stacking energy: -138.299 Base-Backbone interact. energy: -0.653 local terms energy: -192.983609 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -593.292117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.292117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.292117 (E_RNA) where: Base-Base interactions energy: -325.595 where: short stacking energy: -136.214 Base-Backbone interact. energy: -1.018 local terms energy: -176.679073 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -50.927 flat angles C4'-P-C4' energy: -39.271 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -21.030 Dist. restrs. and SS energy: -90.000 (S_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: 67 Temperature: 0.900000 Total energy: -1033.727929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.727929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.127929 (E_RNA) where: Base-Base interactions energy: -633.143 where: short stacking energy: -273.391 Base-Backbone interact. energy: -0.086 local terms energy: -288.898523 where: bonds (distance) C4'-P energy: -58.049 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -62.013 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -78.379 Dist. restrs. and SS energy: -111.600 (S_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: 67 Temperature: 0.950000 Total energy: -966.875725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.875725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.475725 (E_RNA) where: Base-Base interactions energy: -597.092 where: short stacking energy: -260.435 Base-Backbone interact. energy: 2.085 local terms energy: -276.468666 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -69.977 Dist. restrs. and SS energy: -95.400 (S_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: 67 Temperature: 1.000000 Total energy: -949.619381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.619381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.019381 (E_RNA) where: Base-Base interactions energy: -586.100 where: short stacking energy: -266.618 Base-Backbone interact. energy: -2.139 local terms energy: -267.780106 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -65.598 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -878.125004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.125004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.125004 (E_RNA) where: Base-Base interactions energy: -525.393 where: short stacking energy: -229.117 Base-Backbone interact. energy: -1.089 local terms energy: -243.642313 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -65.633 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -796.867224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.867224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.667224 (E_RNA) where: Base-Base interactions energy: -479.272 where: short stacking energy: -212.668 Base-Backbone interact. energy: -0.922 local terms energy: -237.473392 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -57.217 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -59.167 Dist. restrs. and SS energy: -79.200 (S_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: 67 Temperature: 1.150000 Total energy: -764.336108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.336108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.536108 (E_RNA) where: Base-Base interactions energy: -412.755 where: short stacking energy: -182.250 Base-Backbone interact. energy: 0.595 local terms energy: -224.376370 where: bonds (distance) C4'-P energy: -51.626 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -692.722957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.722957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.122957 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.204 local terms energy: -204.246178 where: bonds (distance) C4'-P energy: -44.603 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -30.571 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: -93.600 (S_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: -641.852841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.852841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.252841 (E_RNA) where: Base-Base interactions energy: -345.419 where: short stacking energy: -156.344 Base-Backbone interact. energy: 0.689 local terms energy: -203.522953 where: bonds (distance) C4'-P energy: -46.455 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: -93.600 (S_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: 67 Temperature: 1.300000 Total energy: -588.467640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.467640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.267640 (E_RNA) where: Base-Base interactions energy: -311.699 where: short stacking energy: -141.817 Base-Backbone interact. energy: 2.112 local terms energy: -190.680467 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -23.842 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -577.461065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.461065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.061065 (E_RNA) where: Base-Base interactions energy: -320.857 where: short stacking energy: -133.988 Base-Backbone interact. energy: 0.345 local terms energy: -170.549617 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1061.704108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.704108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.304108 (E_RNA) where: Base-Base interactions energy: -642.932 where: short stacking energy: -286.055 Base-Backbone interact. energy: -1.748 local terms energy: -303.623599 where: bonds (distance) C4'-P energy: -60.719 bonds (distance) P-C4' energy: -50.701 flat angles C4'-P-C4' energy: -65.628 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -87.915 Dist. restrs. and SS energy: -113.400 (S_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: 68 Temperature: 0.950000 Total energy: -977.288155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.288155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.088155 (E_RNA) where: Base-Base interactions energy: -597.488 where: short stacking energy: -257.247 Base-Backbone interact. energy: -0.183 local terms energy: -282.417236 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -60.128 flat angles C4'-P-C4' energy: -61.957 flat angles P-C4'-P energy: -39.131 tors. eta vs tors. theta energy: -73.799 Dist. restrs. and SS energy: -97.200 (S_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: 68 Temperature: 1.000000 Total energy: -931.493705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.493705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.893705 (E_RNA) where: Base-Base interactions energy: -578.584 where: short stacking energy: -239.204 Base-Backbone interact. energy: -0.844 local terms energy: -258.466515 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -56.519 flat angles C4'-P-C4' energy: -52.482 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -67.713 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -861.734890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.734890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.734890 (E_RNA) where: Base-Base interactions energy: -490.477 where: short stacking energy: -229.671 Base-Backbone interact. energy: 0.132 local terms energy: -263.390599 where: bonds (distance) C4'-P energy: -57.500 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -56.486 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -788.524678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.524678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.124678 (E_RNA) where: Base-Base interactions energy: -455.180 where: short stacking energy: -203.692 Base-Backbone interact. energy: -1.280 local terms energy: -245.665095 where: bonds (distance) C4'-P energy: -53.813 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -53.217 Dist. restrs. and SS energy: -86.400 (S_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: -800.776658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.776658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.576658 (E_RNA) where: Base-Base interactions energy: -441.602 where: short stacking energy: -197.690 Base-Backbone interact. energy: -1.576 local terms energy: -233.398873 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -58.411 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -703.765602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.765602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.965602 (E_RNA) where: Base-Base interactions energy: -406.588 where: short stacking energy: -190.948 Base-Backbone interact. energy: -1.719 local terms energy: -203.659118 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -603.477656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.477656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.677656 (E_RNA) where: Base-Base interactions energy: -308.945 where: short stacking energy: -148.871 Base-Backbone interact. energy: 0.381 local terms energy: -203.113349 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -599.451357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.451357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.851357 (E_RNA) where: Base-Base interactions energy: -317.708 where: short stacking energy: -143.439 Base-Backbone interact. energy: 0.968 local terms energy: -189.112003 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: -93.600 (S_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: 68 Temperature: 1.350000 Total energy: -568.335789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.335789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.535789 (E_RNA) where: Base-Base interactions energy: -289.480 where: short stacking energy: -121.424 Base-Backbone interact. energy: -1.228 local terms energy: -185.827804 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -57.325 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: -91.800 (S_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: 69 Temperature: 0.900000 Total energy: -1068.138104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.138104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.538104 (E_RNA) where: Base-Base interactions energy: -649.474 where: short stacking energy: -305.771 Base-Backbone interact. energy: -0.333 local terms energy: -306.731341 where: bonds (distance) C4'-P energy: -58.791 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -63.647 flat angles P-C4'-P energy: -44.376 tors. eta vs tors. theta energy: -85.432 Dist. restrs. and SS energy: -111.600 (S_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: 69 Temperature: 0.950000 Total energy: -975.881693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.881693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.081693 (E_RNA) where: Base-Base interactions energy: -588.342 where: short stacking energy: -262.764 Base-Backbone interact. energy: -1.025 local terms energy: -294.715023 where: bonds (distance) C4'-P energy: -59.004 bonds (distance) P-C4' energy: -56.707 flat angles C4'-P-C4' energy: -65.156 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -73.272 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -923.653124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.653124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.853124 (E_RNA) where: Base-Base interactions energy: -559.631 where: short stacking energy: -244.111 Base-Backbone interact. energy: -1.337 local terms energy: -270.885200 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -52.983 flat angles C4'-P-C4' energy: -62.452 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -65.402 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. 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: -846.208801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.208801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.208801 (E_RNA) where: Base-Base interactions energy: -490.631 where: short stacking energy: -248.755 Base-Backbone interact. energy: -1.137 local terms energy: -246.441321 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -58.613 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -65.112 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -796.437560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.437560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.437560 (E_RNA) where: Base-Base interactions energy: -484.519 where: short stacking energy: -225.867 Base-Backbone interact. energy: -0.667 local terms energy: -212.251301 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -793.790938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.790938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.190938 (E_RNA) where: Base-Base interactions energy: -419.704 where: short stacking energy: -167.721 Base-Backbone interact. energy: -0.460 local terms energy: -244.027794 where: bonds (distance) C4'-P energy: -48.786 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -723.282491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.282491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.482491 (E_RNA) where: Base-Base interactions energy: -405.881 where: short stacking energy: -197.664 Base-Backbone interact. energy: -0.323 local terms energy: -225.278805 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -598.518916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.518916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.518916 (E_RNA) where: Base-Base interactions energy: -316.455 where: short stacking energy: -136.457 Base-Backbone interact. energy: -0.128 local terms energy: -191.935981 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: -90.000 (S_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: -590.202755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.202755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.602755 (E_RNA) where: Base-Base interactions energy: -305.741 where: short stacking energy: -139.073 Base-Backbone interact. energy: 0.532 local terms energy: -191.393896 where: bonds (distance) C4'-P energy: -54.231 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: -93.600 (S_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: 69 Temperature: 1.350000 Total energy: -550.855643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.855643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.855643 (E_RNA) where: Base-Base interactions energy: -293.549 where: short stacking energy: -126.640 Base-Backbone interact. energy: 0.130 local terms energy: -167.436362 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -10.215 Dist. restrs. and SS energy: -90.000 (S_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: 70 Temperature: 0.900000 Total energy: -1046.406508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.406508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.006508 (E_RNA) where: Base-Base interactions energy: -635.785 where: short stacking energy: -280.936 Base-Backbone interact. energy: -0.670 local terms energy: -296.550726 where: bonds (distance) C4'-P energy: -58.315 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -86.664 Dist. restrs. and SS energy: -113.400 (S_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: 70 Temperature: 0.950000 Total energy: -959.798019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.798019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.598019 (E_RNA) where: Base-Base interactions energy: -596.683 where: short stacking energy: -264.618 Base-Backbone interact. energy: 2.196 local terms energy: -268.111152 where: bonds (distance) C4'-P energy: -55.801 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -67.336 Dist. restrs. and SS energy: -97.200 (S_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: 70 Temperature: 1.000000 Total energy: -924.140618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.140618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.540618 (E_RNA) where: Base-Base interactions energy: -562.073 where: short stacking energy: -248.223 Base-Backbone interact. energy: -1.435 local terms energy: -267.032950 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -55.736 flat angles C4'-P-C4' energy: -61.326 flat angles P-C4'-P energy: -37.643 tors. eta vs tors. theta energy: -65.205 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -846.221756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.221756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.221756 (E_RNA) where: Base-Base interactions energy: -466.964 where: short stacking energy: -216.492 Base-Backbone interact. energy: -1.512 local terms energy: -269.745445 where: bonds (distance) C4'-P energy: -58.300 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -66.220 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -868.959844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.959844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.159844 (E_RNA) where: Base-Base interactions energy: -495.876 where: short stacking energy: -220.855 Base-Backbone interact. energy: -2.352 local terms energy: -242.931253 where: bonds (distance) C4'-P energy: -54.032 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -53.118 Dist. restrs. and SS energy: -127.800 (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: 70 Temperature: 1.150000 Total energy: -828.193755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.193755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.193755 (E_RNA) where: Base-Base interactions energy: -504.154 where: short stacking energy: -221.484 Base-Backbone interact. energy: 0.237 local terms energy: -225.276024 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -61.489 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -707.315535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.315535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.515535 (E_RNA) where: Base-Base interactions energy: -416.700 where: short stacking energy: -165.126 Base-Backbone interact. energy: 1.110 local terms energy: -199.925845 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -63.460 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -617.618152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.618152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.618152 (E_RNA) where: Base-Base interactions energy: -334.292 where: short stacking energy: -145.286 Base-Backbone interact. energy: -1.026 local terms energy: -192.300023 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -572.111574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.111574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.511574 (E_RNA) where: Base-Base interactions energy: -299.911 where: short stacking energy: -129.379 Base-Backbone interact. energy: -2.123 local terms energy: -176.477660 where: bonds (distance) C4'-P energy: -40.938 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: -93.600 (S_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: 70 Temperature: 1.350000 Total energy: -571.296539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.296539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.496539 (E_RNA) where: Base-Base interactions energy: -315.190 where: short stacking energy: -136.849 Base-Backbone interact. energy: 4.085 local terms energy: -168.391480 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: -91.800 (S_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: 71 Temperature: 0.900000 Total energy: -1063.393924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.393924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.793924 (E_RNA) where: Base-Base interactions energy: -637.012 where: short stacking energy: -282.027 Base-Backbone interact. energy: -1.294 local terms energy: -313.487519 where: bonds (distance) C4'-P energy: -58.814 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -66.779 flat angles P-C4'-P energy: -44.288 tors. eta vs tors. theta energy: -84.036 Dist. restrs. and SS energy: -111.600 (S_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: 71 Temperature: 0.950000 Total energy: -953.390352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.390352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.190352 (E_RNA) where: Base-Base interactions energy: -577.582 where: short stacking energy: -255.975 Base-Backbone interact. energy: -0.464 local terms energy: -278.144440 where: bonds (distance) C4'-P energy: -62.380 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -61.865 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -69.590 Dist. restrs. and SS energy: -97.200 (S_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: -911.905674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.905674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.305674 (E_RNA) where: Base-Base interactions energy: -561.193 where: short stacking energy: -240.351 Base-Backbone interact. energy: -0.836 local terms energy: -256.277420 where: bonds (distance) C4'-P energy: -50.936 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -62.511 Dist. restrs. and SS energy: -93.600 (S_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: 71 Temperature: 1.050000 Total energy: -885.873897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.873897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.873897 (E_RNA) where: Base-Base interactions energy: -503.572 where: short stacking energy: -212.699 Base-Backbone interact. energy: -0.844 local terms energy: -255.457790 where: bonds (distance) C4'-P energy: -56.861 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -58.075 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -825.614267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.614267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.414267 (E_RNA) where: Base-Base interactions energy: -468.421 where: short stacking energy: -231.661 Base-Backbone interact. energy: -0.898 local terms energy: -250.095426 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -42.317 tors. eta vs tors. theta energy: -62.882 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -813.429663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.429663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.029663 (E_RNA) where: Base-Base interactions energy: -484.679 where: short stacking energy: -189.433 Base-Backbone interact. energy: -0.862 local terms energy: -223.489144 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -722.013222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.013222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.213222 (E_RNA) where: Base-Base interactions energy: -408.368 where: short stacking energy: -164.573 Base-Backbone interact. energy: 0.494 local terms energy: -222.338557 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -48.316 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -596.011906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.011906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.611906 (E_RNA) where: Base-Base interactions energy: -324.397 where: short stacking energy: -155.650 Base-Backbone interact. energy: 0.731 local terms energy: -185.945526 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -569.287824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.287824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.687824 (E_RNA) where: Base-Base interactions energy: -289.138 where: short stacking energy: -134.163 Base-Backbone interact. energy: -1.381 local terms energy: -185.168753 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: -93.600 (S_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: 71 Temperature: 1.350000 Total energy: -553.760977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.760977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.760977 (E_RNA) where: Base-Base interactions energy: -305.637 where: short stacking energy: -138.968 Base-Backbone interact. energy: -0.376 local terms energy: -157.748370 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: -90.000 (S_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: 72 Temperature: 0.900000 Total energy: -1061.391784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.391784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.791784 (E_RNA) where: Base-Base interactions energy: -655.299 where: short stacking energy: -285.784 Base-Backbone interact. energy: -0.671 local terms energy: -293.821810 where: bonds (distance) C4'-P energy: -54.818 bonds (distance) P-C4' energy: -53.812 flat angles C4'-P-C4' energy: -68.148 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -83.836 Dist. restrs. and SS energy: -111.600 (S_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: 72 Temperature: 0.950000 Total energy: -981.946248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.946248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.346248 (E_RNA) where: Base-Base interactions energy: -592.560 where: short stacking energy: -275.277 Base-Backbone interact. energy: 0.436 local terms energy: -296.222355 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -62.937 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -83.908 Dist. restrs. and SS energy: -93.600 (S_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: -935.110950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.110950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.910950 (E_RNA) where: Base-Base interactions energy: -569.852 where: short stacking energy: -238.697 Base-Backbone interact. energy: 1.480 local terms energy: -269.539367 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -74.506 Dist. restrs. and SS energy: -97.200 (S_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: 72 Temperature: 1.050000 Total energy: -873.225346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.225346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.625346 (E_RNA) where: Base-Base interactions energy: -485.567 where: short stacking energy: -209.330 Base-Backbone interact. energy: -2.665 local terms energy: -255.393588 where: bonds (distance) C4'-P energy: -58.239 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -58.340 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -56.899 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -832.996849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.996849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.796849 (E_RNA) where: Base-Base interactions energy: -484.278 where: short stacking energy: -192.162 Base-Backbone interact. energy: -0.878 local terms energy: -232.640919 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -50.369 flat angles C4'-P-C4' energy: -52.001 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: -115.200 (S_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: 72 Temperature: 1.150000 Total energy: -816.007020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.007020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.607020 (E_RNA) where: Base-Base interactions energy: -464.204 where: short stacking energy: -201.548 Base-Backbone interact. energy: -0.144 local terms energy: -247.258059 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -56.332 flat angles P-C4'-P energy: -40.660 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -719.672948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.672948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.472948 (E_RNA) where: Base-Base interactions energy: -426.718 where: short stacking energy: -194.834 Base-Backbone interact. energy: -0.527 local terms energy: -204.227794 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -619.760122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.760122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.760122 (E_RNA) where: Base-Base interactions energy: -322.901 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.824 local terms energy: -206.035198 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -57.201 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: -90.000 (S_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: 72 Temperature: 1.300000 Total energy: -587.593957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.593957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.993957 (E_RNA) where: Base-Base interactions energy: -311.641 where: short stacking energy: -135.725 Base-Backbone interact. energy: -0.945 local terms energy: -190.408743 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -574.334460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.334460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.334460 (E_RNA) where: Base-Base interactions energy: -305.562 where: short stacking energy: -126.038 Base-Backbone interact. energy: -2.121 local terms energy: -176.651297 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -20.959 Dist. restrs. and SS energy: -90.000 (S_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: 73 Temperature: 0.900000 Total energy: -1053.350546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.350546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.550546 (E_RNA) where: Base-Base interactions energy: -642.945 where: short stacking energy: -295.193 Base-Backbone interact. energy: -0.296 local terms energy: -300.309345 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -69.073 flat angles P-C4'-P energy: -44.800 tors. eta vs tors. theta energy: -87.785 Dist. restrs. and SS energy: -109.800 (S_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: 73 Temperature: 0.950000 Total energy: -974.942519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.942519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.142519 (E_RNA) where: Base-Base interactions energy: -597.610 where: short stacking energy: -277.638 Base-Backbone interact. energy: 0.034 local terms energy: -285.565728 where: bonds (distance) C4'-P energy: -54.669 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -56.948 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -80.373 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -891.825665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.825665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.425665 (E_RNA) where: Base-Base interactions energy: -558.195 where: short stacking energy: -214.062 Base-Backbone interact. energy: -0.850 local terms energy: -237.380799 where: bonds (distance) C4'-P energy: -50.143 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -865.934855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.934855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.134855 (E_RNA) where: Base-Base interactions energy: -502.139 where: short stacking energy: -229.454 Base-Backbone interact. energy: 0.847 local terms energy: -236.842766 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -57.891 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -55.628 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -804.559679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.559679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.359679 (E_RNA) where: Base-Base interactions energy: -453.084 where: short stacking energy: -216.574 Base-Backbone interact. energy: -0.419 local terms energy: -244.856904 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -41.893 tors. eta vs tors. theta energy: -54.474 Dist. restrs. and SS energy: -106.200 (S_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: 73 Temperature: 1.150000 Total energy: -799.749106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.749106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.549106 (E_RNA) where: Base-Base interactions energy: -460.334 where: short stacking energy: -209.396 Base-Backbone interact. energy: 0.209 local terms energy: -233.423899 where: bonds (distance) C4'-P energy: -47.731 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -697.569979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.569979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.769979 (E_RNA) where: Base-Base interactions energy: -390.742 where: short stacking energy: -181.059 Base-Backbone interact. energy: -0.223 local terms energy: -214.805162 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -591.358022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.358022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.358022 (E_RNA) where: Base-Base interactions energy: -313.800 where: short stacking energy: -127.188 Base-Backbone interact. energy: 0.541 local terms energy: -188.099172 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: -90.000 (S_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: 73 Temperature: 1.300000 Total energy: -593.777681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.777681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.977681 (E_RNA) where: Base-Base interactions energy: -305.834 where: short stacking energy: -145.491 Base-Backbone interact. energy: -0.687 local terms energy: -195.456113 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -34.382 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -569.997087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.997087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.197087 (E_RNA) where: Base-Base interactions energy: -295.848 where: short stacking energy: -134.183 Base-Backbone interact. energy: -1.470 local terms energy: -180.879468 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: -91.800 (S_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: 74 Temperature: 0.900000 Total energy: -1050.962338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.962338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.362338 (E_RNA) where: Base-Base interactions energy: -645.396 where: short stacking energy: -295.875 Base-Backbone interact. energy: -0.448 local terms energy: -293.518191 where: bonds (distance) C4'-P energy: -51.832 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -64.381 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -84.794 Dist. restrs. and SS energy: -111.600 (S_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: 74 Temperature: 0.950000 Total energy: -972.842775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.842775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.242775 (E_RNA) where: Base-Base interactions energy: -603.834 where: short stacking energy: -283.439 Base-Backbone interact. energy: 0.313 local terms energy: -275.722019 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -77.852 Dist. restrs. and SS energy: -93.600 (S_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: 74 Temperature: 1.000000 Total energy: -886.738557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.738557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.538557 (E_RNA) where: Base-Base interactions energy: -537.446 where: short stacking energy: -216.973 Base-Backbone interact. energy: -2.078 local terms energy: -250.015098 where: bonds (distance) C4'-P energy: -56.107 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -55.040 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -856.684790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.684790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.484790 (E_RNA) where: Base-Base interactions energy: -465.034 where: short stacking energy: -219.470 Base-Backbone interact. energy: -0.796 local terms energy: -266.654340 where: bonds (distance) C4'-P energy: -55.097 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -60.348 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -66.367 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -814.651696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.651696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.451696 (E_RNA) where: Base-Base interactions energy: -477.753 where: short stacking energy: -207.395 Base-Backbone interact. energy: 0.034 local terms energy: -230.733017 where: bonds (distance) C4'-P energy: -52.924 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -845.704558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.704558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.504558 (E_RNA) where: Base-Base interactions energy: -497.739 where: short stacking energy: -218.766 Base-Backbone interact. energy: -0.471 local terms energy: -241.294391 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -58.656 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -680.369223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.369223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.369223 (E_RNA) where: Base-Base interactions energy: -392.020 where: short stacking energy: -174.349 Base-Backbone interact. energy: -0.427 local terms energy: -197.921607 where: bonds (distance) C4'-P energy: -50.431 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: -90.000 (S_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: -600.858511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.858511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.658511 (E_RNA) where: Base-Base interactions energy: -314.193 where: short stacking energy: -146.573 Base-Backbone interact. energy: -0.538 local terms energy: -197.926877 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -607.613711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.613711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.413711 (E_RNA) where: Base-Base interactions energy: -329.446 where: short stacking energy: -135.179 Base-Backbone interact. energy: -1.440 local terms energy: -188.526936 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -23.679 Dist. restrs. and SS energy: -88.200 (S_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: 74 Temperature: 1.350000 Total energy: -564.390326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.390326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.790326 (E_RNA) where: Base-Base interactions energy: -288.418 where: short stacking energy: -131.521 Base-Backbone interact. energy: -1.673 local terms energy: -180.698859 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: -93.600 (S_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: 75 Temperature: 0.900000 Total energy: -1052.204442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.204442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.604442 (E_RNA) where: Base-Base interactions energy: -625.190 where: short stacking energy: -292.597 Base-Backbone interact. energy: -0.251 local terms energy: -315.162919 where: bonds (distance) C4'-P energy: -60.413 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -70.674 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -87.662 Dist. restrs. and SS energy: -111.600 (S_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: 75 Temperature: 0.950000 Total energy: -979.889165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.889165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.089165 (E_RNA) where: Base-Base interactions energy: -592.137 where: short stacking energy: -277.050 Base-Backbone interact. energy: -0.984 local terms energy: -294.968590 where: bonds (distance) C4'-P energy: -52.989 bonds (distance) P-C4' energy: -60.561 flat angles C4'-P-C4' energy: -60.872 flat angles P-C4'-P energy: -37.386 tors. eta vs tors. theta energy: -83.161 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -893.282631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.282631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.082631 (E_RNA) where: Base-Base interactions energy: -560.243 where: short stacking energy: -221.980 Base-Backbone interact. energy: 0.197 local terms energy: -236.035845 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: -97.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -886.040027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.040027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.040027 (E_RNA) where: Base-Base interactions energy: -506.651 where: short stacking energy: -218.881 Base-Backbone interact. energy: -1.156 local terms energy: -252.233632 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -58.936 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -65.476 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -809.632200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.632200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.632200 (E_RNA) where: Base-Base interactions energy: -469.028 where: short stacking energy: -222.457 Base-Backbone interact. energy: 0.332 local terms energy: -232.936749 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -56.674 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -831.755354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.755354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.755354 (E_RNA) where: Base-Base interactions energy: -478.589 where: short stacking energy: -222.732 Base-Backbone interact. energy: -0.801 local terms energy: -244.365279 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -46.890 flat angles C4'-P-C4' energy: -52.344 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -61.447 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -663.582146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.582146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.782146 (E_RNA) where: Base-Base interactions energy: -377.399 where: short stacking energy: -150.398 Base-Backbone interact. energy: -0.258 local terms energy: -194.124646 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -54.071 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -31.846 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -610.466824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.466824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.466824 (E_RNA) where: Base-Base interactions energy: -326.932 where: short stacking energy: -126.189 Base-Backbone interact. energy: -0.644 local terms energy: -192.890519 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -19.013 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -572.314502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.314502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.714502 (E_RNA) where: Base-Base interactions energy: -293.786 where: short stacking energy: -124.761 Base-Backbone interact. energy: -0.753 local terms energy: -184.176087 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -18.813 Dist. restrs. and SS energy: -93.600 (S_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: 75 Temperature: 1.350000 Total energy: -592.610233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.610233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.610233 (E_RNA) where: Base-Base interactions energy: -309.142 where: short stacking energy: -143.593 Base-Backbone interact. energy: 5.349 local terms energy: -198.817682 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: -90.000 (S_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: 76 Temperature: 0.900000 Total energy: -1058.811617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.811617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.211617 (E_RNA) where: Base-Base interactions energy: -649.768 where: short stacking energy: -294.727 Base-Backbone interact. energy: 0.061 local terms energy: -297.504577 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -55.662 flat angles C4'-P-C4' energy: -64.371 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -88.429 Dist. restrs. and SS energy: -111.600 (S_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: 76 Temperature: 0.950000 Total energy: -972.199597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.199597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.399597 (E_RNA) where: Base-Base interactions energy: -595.350 where: short stacking energy: -259.459 Base-Backbone interact. energy: 1.156 local terms energy: -286.205296 where: bonds (distance) C4'-P energy: -57.823 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -65.292 flat angles P-C4'-P energy: -43.324 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: -91.800 (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: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -901.562437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.562437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.962437 (E_RNA) where: Base-Base interactions energy: -544.359 where: short stacking energy: -244.258 Base-Backbone interact. energy: 0.291 local terms energy: -263.894189 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -55.118 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -62.196 Dist. restrs. and SS energy: -93.600 (S_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: 76 Temperature: 1.050000 Total energy: -860.255992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.255992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.655992 (E_RNA) where: Base-Base interactions energy: -485.438 where: short stacking energy: -211.593 Base-Backbone interact. energy: -0.768 local terms energy: -244.449609 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -63.259 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -890.378465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.378465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.178465 (E_RNA) where: Base-Base interactions energy: -526.638 where: short stacking energy: -228.821 Base-Backbone interact. energy: 0.369 local terms energy: -257.909104 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -66.232 Dist. restrs. and SS energy: -106.200 (S_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: -791.186507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.186507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.786507 (E_RNA) where: Base-Base interactions energy: -444.456 where: short stacking energy: -198.569 Base-Backbone interact. energy: -0.763 local terms energy: -241.567008 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -61.323 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -658.617934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.617934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.617934 (E_RNA) where: Base-Base interactions energy: -369.631 where: short stacking energy: -176.872 Base-Backbone interact. energy: -0.418 local terms energy: -198.568216 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -663.845416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.845416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.245416 (E_RNA) where: Base-Base interactions energy: -355.955 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.437 local terms energy: -213.853278 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -558.835288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.835288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.035288 (E_RNA) where: Base-Base interactions energy: -294.021 where: short stacking energy: -130.745 Base-Backbone interact. energy: 1.000 local terms energy: -174.014108 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -19.517 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -601.766499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.766499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.766499 (E_RNA) where: Base-Base interactions energy: -322.890 where: short stacking energy: -141.311 Base-Backbone interact. energy: -1.211 local terms energy: -187.666083 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: -90.000 (S_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: 77 Temperature: 0.900000 Total energy: -1039.505337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.505337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.105337 (E_RNA) where: Base-Base interactions energy: -629.022 where: short stacking energy: -289.127 Base-Backbone interact. energy: 1.348 local terms energy: -298.431092 where: bonds (distance) C4'-P energy: -52.909 bonds (distance) P-C4' energy: -60.374 flat angles C4'-P-C4' energy: -61.712 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -82.477 Dist. restrs. and SS energy: -113.400 (S_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: -971.325326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.325326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.725326 (E_RNA) where: Base-Base interactions energy: -586.486 where: short stacking energy: -269.067 Base-Backbone interact. energy: 0.304 local terms energy: -291.543195 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -66.015 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -46.027 tors. eta vs tors. theta energy: -70.606 Dist. restrs. and SS energy: -93.600 (S_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: 77 Temperature: 1.000000 Total energy: -907.361002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.361002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.961002 (E_RNA) where: Base-Base interactions energy: -540.392 where: short stacking energy: -222.852 Base-Backbone interact. energy: 1.269 local terms energy: -272.837558 where: bonds (distance) C4'-P energy: -60.039 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -59.838 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -59.177 Dist. restrs. and SS energy: -95.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -909.830382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.830382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.830382 (E_RNA) where: Base-Base interactions energy: -554.175 where: short stacking energy: -249.486 Base-Backbone interact. energy: -1.790 local terms energy: -245.865131 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -49.468 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -66.341 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -836.655592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.655592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.855592 (E_RNA) where: Base-Base interactions energy: -469.009 where: short stacking energy: -197.490 Base-Backbone interact. energy: -0.558 local terms energy: -239.287931 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -55.794 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -756.921550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.921550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.921550 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -191.961 Base-Backbone interact. energy: -0.833 local terms energy: -218.071589 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -627.237379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.237379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.037379 (E_RNA) where: Base-Base interactions energy: -327.946 where: short stacking energy: -151.794 Base-Backbone interact. energy: -1.210 local terms energy: -209.881895 where: bonds (distance) C4'-P energy: -57.399 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -659.019930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.019930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.419930 (E_RNA) where: Base-Base interactions energy: -367.915 where: short stacking energy: -147.519 Base-Backbone interact. energy: 1.762 local terms energy: -199.266487 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -563.731814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.731814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.731814 (E_RNA) where: Base-Base interactions energy: -295.422 where: short stacking energy: -136.416 Base-Backbone interact. energy: 2.212 local terms energy: -180.522474 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -33.294 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: -90.000 (S_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: 77 Temperature: 1.350000 Total energy: -613.097613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.097613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.497613 (E_RNA) where: Base-Base interactions energy: -327.843 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.656 local terms energy: -190.998102 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: -93.600 (S_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: 78 Temperature: 0.900000 Total energy: -1039.025239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.025239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.425239 (E_RNA) where: Base-Base interactions energy: -647.061 where: short stacking energy: -289.455 Base-Backbone interact. energy: 1.220 local terms energy: -281.583868 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -62.862 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -84.136 Dist. restrs. and SS energy: -111.600 (S_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: 78 Temperature: 0.950000 Total energy: -988.140166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.140166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.540166 (E_RNA) where: Base-Base interactions energy: -605.019 where: short stacking energy: -265.580 Base-Backbone interact. energy: -0.788 local terms energy: -288.733319 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -42.395 tors. eta vs tors. theta energy: -74.274 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -935.486804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.486804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.486804 (E_RNA) where: Base-Base interactions energy: -552.084 where: short stacking energy: -245.226 Base-Backbone interact. energy: 0.905 local terms energy: -276.308423 where: bonds (distance) C4'-P energy: -57.637 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -74.270 Dist. restrs. and SS energy: -108.000 (S_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: 78 Temperature: 1.050000 Total energy: -872.273905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.273905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.473905 (E_RNA) where: Base-Base interactions energy: -537.633 where: short stacking energy: -219.516 Base-Backbone interact. energy: -0.363 local terms energy: -242.478208 where: bonds (distance) C4'-P energy: -52.290 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -53.711 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -844.904169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.904169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.504169 (E_RNA) where: Base-Base interactions energy: -479.336 where: short stacking energy: -212.227 Base-Backbone interact. energy: -1.618 local terms energy: -241.550476 where: bonds (distance) C4'-P energy: -55.626 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: -122.400 (S_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: 78 Temperature: 1.150000 Total energy: -799.340058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.340058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.340058 (E_RNA) where: Base-Base interactions energy: -463.728 where: short stacking energy: -194.557 Base-Backbone interact. energy: -0.972 local terms energy: -226.639942 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -698.153625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.153625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.953625 (E_RNA) where: Base-Base interactions energy: -398.464 where: short stacking energy: -160.851 Base-Backbone interact. energy: -1.311 local terms energy: -210.178588 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -618.812798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.812798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.212798 (E_RNA) where: Base-Base interactions energy: -332.180 where: short stacking energy: -147.543 Base-Backbone interact. energy: -1.631 local terms energy: -191.401605 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -28.462 Dist. restrs. and SS energy: -93.600 (S_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: 78 Temperature: 1.300000 Total energy: -602.637507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.637507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.837507 (E_RNA) where: Base-Base interactions energy: -320.003 where: short stacking energy: -147.226 Base-Backbone interact. energy: -0.559 local terms energy: -190.275728 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -569.736752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.736752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.736752 (E_RNA) where: Base-Base interactions energy: -302.591 where: short stacking energy: -144.885 Base-Backbone interact. energy: 3.555 local terms energy: -180.700209 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -20.480 Dist. restrs. and SS energy: -90.000 (S_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: 79 Temperature: 0.900000 Total energy: -1051.476771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.476771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.876771 (E_RNA) where: Base-Base interactions energy: -643.672 where: short stacking energy: -290.262 Base-Backbone interact. energy: 2.161 local terms energy: -298.365519 where: bonds (distance) C4'-P energy: -58.218 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -84.504 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -962.525467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.525467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.525467 (E_RNA) where: Base-Base interactions energy: -589.250 where: short stacking energy: -267.537 Base-Backbone interact. energy: 0.893 local terms energy: -266.168521 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -69.621 Dist. restrs. and SS energy: -108.000 (S_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: 79 Temperature: 1.000000 Total energy: -936.281015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.281015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.681015 (E_RNA) where: Base-Base interactions energy: -568.258 where: short stacking energy: -239.286 Base-Backbone interact. energy: -0.424 local terms energy: -273.999513 where: bonds (distance) C4'-P energy: -55.951 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -39.518 tors. eta vs tors. theta energy: -70.811 Dist. restrs. and SS energy: -93.600 (S_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: 79 Temperature: 1.050000 Total energy: -908.113280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.113280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.513280 (E_RNA) where: Base-Base interactions energy: -554.769 where: short stacking energy: -224.941 Base-Backbone interact. energy: 1.124 local terms energy: -251.868365 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -61.104 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -65.644 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -856.897935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.897935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.097935 (E_RNA) where: Base-Base interactions energy: -485.400 where: short stacking energy: -226.684 Base-Backbone interact. energy: -0.769 local terms energy: -242.928986 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -61.539 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -799.356539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.356539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.156539 (E_RNA) where: Base-Base interactions energy: -453.482 where: short stacking energy: -196.299 Base-Backbone interact. energy: -1.039 local terms energy: -238.635547 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -38.286 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -719.736473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.736473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.736473 (E_RNA) where: Base-Base interactions energy: -397.662 where: short stacking energy: -173.116 Base-Backbone interact. energy: -1.021 local terms energy: -231.053264 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -620.914918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.914918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.314918 (E_RNA) where: Base-Base interactions energy: -336.269 where: short stacking energy: -144.710 Base-Backbone interact. energy: -0.649 local terms energy: -190.396892 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -598.448154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.448154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.848154 (E_RNA) where: Base-Base interactions energy: -333.038 where: short stacking energy: -140.793 Base-Backbone interact. energy: -0.110 local terms energy: -171.699409 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -546.382458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.382458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.382458 (E_RNA) where: Base-Base interactions energy: -267.337 where: short stacking energy: -111.764 Base-Backbone interact. energy: -1.503 local terms energy: -187.542839 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: -90.000 (S_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: 80 Temperature: 0.900000 Total energy: -1048.240609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.240609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.840609 (E_RNA) where: Base-Base interactions energy: -639.806 where: short stacking energy: -289.434 Base-Backbone interact. energy: 3.680 local terms energy: -298.714628 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -58.097 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -49.962 tors. eta vs tors. theta energy: -76.781 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -946.622289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.622289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.422289 (E_RNA) where: Base-Base interactions energy: -584.534 where: short stacking energy: -261.225 Base-Backbone interact. energy: -0.752 local terms energy: -255.135377 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -49.718 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -67.569 Dist. restrs. and SS energy: -106.200 (S_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: 80 Temperature: 1.000000 Total energy: -965.736895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.736895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.136895 (E_RNA) where: Base-Base interactions energy: -597.013 where: short stacking energy: -238.894 Base-Backbone interact. energy: -0.419 local terms energy: -265.705082 where: bonds (distance) C4'-P energy: -54.752 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -68.677 Dist. restrs. and SS energy: -102.600 (S_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: 80 Temperature: 1.050000 Total energy: -938.924872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.924872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.324872 (E_RNA) where: Base-Base interactions energy: -565.188 where: short stacking energy: -263.738 Base-Backbone interact. energy: 0.645 local terms energy: -280.781718 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -62.270 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -75.343 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -860.612088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.612088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.012088 (E_RNA) where: Base-Base interactions energy: -497.720 where: short stacking energy: -199.834 Base-Backbone interact. energy: 1.099 local terms energy: -234.391566 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: -129.600 (S_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: 80 Temperature: 1.150000 Total energy: -860.140158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.140158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.940158 (E_RNA) where: Base-Base interactions energy: -489.726 where: short stacking energy: -208.408 Base-Backbone interact. energy: -0.516 local terms energy: -263.698811 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -69.461 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -713.103951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.103951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.503951 (E_RNA) where: Base-Base interactions energy: -401.351 where: short stacking energy: -177.436 Base-Backbone interact. energy: -0.211 local terms energy: -217.942681 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -605.103770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.103770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503770 (E_RNA) where: Base-Base interactions energy: -334.361 where: short stacking energy: -164.927 Base-Backbone interact. energy: -1.349 local terms energy: -175.793498 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -48.613 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -602.078454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.078454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.478454 (E_RNA) where: Base-Base interactions energy: -307.549 where: short stacking energy: -146.983 Base-Backbone interact. energy: -1.280 local terms energy: -199.650021 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -562.954126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.954126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.154126 (E_RNA) where: Base-Base interactions energy: -296.913 where: short stacking energy: -134.937 Base-Backbone interact. energy: -0.542 local terms energy: -173.699324 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: -91.800 (S_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: 81 Temperature: 0.900000 Total energy: -1048.103849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.103849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.503849 (E_RNA) where: Base-Base interactions energy: -629.987 where: short stacking energy: -281.659 Base-Backbone interact. energy: -0.332 local terms energy: -306.185005 where: bonds (distance) C4'-P energy: -59.459 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -64.079 flat angles P-C4'-P energy: -42.177 tors. eta vs tors. theta energy: -87.009 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -955.376790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.376790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.176790 (E_RNA) where: Base-Base interactions energy: -574.661 where: short stacking energy: -260.793 Base-Backbone interact. energy: -0.239 local terms energy: -274.276487 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -58.889 flat angles C4'-P-C4' energy: -57.965 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -73.516 Dist. restrs. and SS energy: -106.200 (S_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: 81 Temperature: 1.000000 Total energy: -947.287881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.287881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.087881 (E_RNA) where: Base-Base interactions energy: -569.051 where: short stacking energy: -238.788 Base-Backbone interact. energy: -0.945 local terms energy: -271.091096 where: bonds (distance) C4'-P energy: -57.462 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: -106.200 (S_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: 81 Temperature: 1.050000 Total energy: -941.434450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.434450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.834450 (E_RNA) where: Base-Base interactions energy: -573.090 where: short stacking energy: -246.475 Base-Backbone interact. energy: -0.994 local terms energy: -273.750965 where: bonds (distance) C4'-P energy: -55.886 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -71.416 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -861.005797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.005797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.005797 (E_RNA) where: Base-Base interactions energy: -488.244 where: short stacking energy: -219.526 Base-Backbone interact. energy: -0.501 local terms energy: -246.261500 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -49.649 flat angles P-C4'-P energy: -39.928 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: -126.000 (S_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: 81 Temperature: 1.150000 Total energy: -817.405305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.405305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.205305 (E_RNA) where: Base-Base interactions energy: -469.537 where: short stacking energy: -218.781 Base-Backbone interact. energy: 0.354 local terms energy: -242.022139 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -706.048476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.048476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.248476 (E_RNA) where: Base-Base interactions energy: -403.595 where: short stacking energy: -183.846 Base-Backbone interact. energy: -0.482 local terms energy: -210.171096 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -631.708929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.708929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.908929 (E_RNA) where: Base-Base interactions energy: -351.353 where: short stacking energy: -150.141 Base-Backbone interact. energy: -1.111 local terms energy: -187.445476 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -25.305 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -600.550987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.550987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.750987 (E_RNA) where: Base-Base interactions energy: -337.584 where: short stacking energy: -143.283 Base-Backbone interact. energy: 3.574 local terms energy: -174.741119 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -551.357557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.357557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.757557 (E_RNA) where: Base-Base interactions energy: -287.433 where: short stacking energy: -126.094 Base-Backbone interact. energy: -1.907 local terms energy: -168.417282 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: -93.600 (S_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: 82 Temperature: 0.900000 Total energy: -1063.304265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.304265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.704265 (E_RNA) where: Base-Base interactions energy: -653.954 where: short stacking energy: -287.724 Base-Backbone interact. energy: 0.892 local terms energy: -298.641877 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -55.733 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -42.244 tors. eta vs tors. theta energy: -88.336 Dist. restrs. and SS energy: -111.600 (S_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: 82 Temperature: 0.950000 Total energy: -973.039444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.039444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.039444 (E_RNA) where: Base-Base interactions energy: -580.438 where: short stacking energy: -257.254 Base-Backbone interact. energy: -0.452 local terms energy: -284.149664 where: bonds (distance) C4'-P energy: -58.183 bonds (distance) P-C4' energy: -56.481 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -74.282 Dist. restrs. and SS energy: -108.000 (S_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: 82 Temperature: 1.000000 Total energy: -935.241711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.241711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.241711 (E_RNA) where: Base-Base interactions energy: -581.902 where: short stacking energy: -242.711 Base-Backbone interact. energy: -0.427 local terms energy: -262.912094 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -55.693 flat angles C4'-P-C4' energy: -59.276 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -67.391 Dist. restrs. and SS energy: -90.000 (S_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: 82 Temperature: 1.050000 Total energy: -917.811917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.811917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.011917 (E_RNA) where: Base-Base interactions energy: -567.922 where: short stacking energy: -237.862 Base-Backbone interact. energy: -0.911 local terms energy: -248.178598 where: bonds (distance) C4'-P energy: -48.318 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -58.233 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -864.300220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.300220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.100220 (E_RNA) where: Base-Base interactions energy: -515.120 where: short stacking energy: -239.799 Base-Backbone interact. energy: -0.684 local terms energy: -242.296679 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -64.505 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -832.946108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.946108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.346108 (E_RNA) where: Base-Base interactions energy: -452.484 where: short stacking energy: -204.085 Base-Backbone interact. energy: -0.532 local terms energy: -250.330129 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -45.028 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -682.490709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.490709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.490709 (E_RNA) where: Base-Base interactions energy: -387.616 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.968 local terms energy: -203.906649 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -57.263 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. 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: -674.891797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.891797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.091797 (E_RNA) where: Base-Base interactions energy: -379.608 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.048 local terms energy: -203.435093 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -51.244 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -584.228044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.228044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.428044 (E_RNA) where: Base-Base interactions energy: -307.197 where: short stacking energy: -136.214 Base-Backbone interact. energy: -0.163 local terms energy: -185.068807 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -551.323500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.923500 (E_RNA) where: Base-Base interactions energy: -301.348 where: short stacking energy: -128.361 Base-Backbone interact. energy: 0.577 local terms energy: -164.152558 where: bonds (distance) C4'-P energy: -42.191 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -16.060 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1057.982315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.982315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.382315 (E_RNA) where: Base-Base interactions energy: -645.480 where: short stacking energy: -283.926 Base-Backbone interact. energy: -0.633 local terms energy: -300.268854 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -63.825 flat angles P-C4'-P energy: -46.171 tors. eta vs tors. theta energy: -84.794 Dist. restrs. and SS energy: -111.600 (S_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: 83 Temperature: 0.950000 Total energy: -974.806340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.806340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.806340 (E_RNA) where: Base-Base interactions energy: -581.587 where: short stacking energy: -263.372 Base-Backbone interact. energy: -0.077 local terms energy: -285.142173 where: bonds (distance) C4'-P energy: -57.337 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -47.404 tors. eta vs tors. theta energy: -74.771 Dist. restrs. and SS energy: -108.000 (S_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: 83 Temperature: 1.000000 Total energy: -930.694172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.694172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.694172 (E_RNA) where: Base-Base interactions energy: -568.066 where: short stacking energy: -242.391 Base-Backbone interact. energy: -0.490 local terms energy: -272.137881 where: bonds (distance) C4'-P energy: -57.484 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -38.621 tors. eta vs tors. theta energy: -69.583 Dist. restrs. and SS energy: -90.000 (S_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: 83 Temperature: 1.050000 Total energy: -934.007390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.007390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.807390 (E_RNA) where: Base-Base interactions energy: -583.974 where: short stacking energy: -229.102 Base-Backbone interact. energy: 2.112 local terms energy: -245.944915 where: bonds (distance) C4'-P energy: -46.935 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -56.174 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -861.052838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.052838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.852838 (E_RNA) where: Base-Base interactions energy: -500.375 where: short stacking energy: -214.157 Base-Backbone interact. energy: 0.010 local terms energy: -254.487418 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -58.863 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -801.465283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.465283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.265283 (E_RNA) where: Base-Base interactions energy: -439.252 where: short stacking energy: -189.286 Base-Backbone interact. energy: -1.642 local terms energy: -236.371672 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -52.800 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -688.055386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.055386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.455386 (E_RNA) where: Base-Base interactions energy: -386.659 where: short stacking energy: -177.276 Base-Backbone interact. energy: -1.478 local terms energy: -206.318603 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -41.622 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -656.423649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.423649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.423649 (E_RNA) where: Base-Base interactions energy: -359.308 where: short stacking energy: -145.884 Base-Backbone interact. energy: 1.156 local terms energy: -208.272157 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: -90.000 (S_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: 83 Temperature: 1.300000 Total energy: -577.406970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.406970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.806970 (E_RNA) where: Base-Base interactions energy: -302.424 where: short stacking energy: -132.577 Base-Backbone interact. energy: 2.433 local terms energy: -183.816243 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: -93.600 (S_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: 83 Temperature: 1.350000 Total energy: -551.646802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.646802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.646802 (E_RNA) where: Base-Base interactions energy: -298.771 where: short stacking energy: -131.904 Base-Backbone interact. energy: -2.024 local terms energy: -160.852287 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -37.912 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: -90.000 (S_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: -1063.999010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.999010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.399010 (E_RNA) where: Base-Base interactions energy: -661.262 where: short stacking energy: -301.392 Base-Backbone interact. energy: -1.360 local terms energy: -289.777021 where: bonds (distance) C4'-P energy: -57.438 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -84.859 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -956.550504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.550504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.350504 (E_RNA) where: Base-Base interactions energy: -575.612 where: short stacking energy: -253.640 Base-Backbone interact. energy: 1.370 local terms energy: -276.108565 where: bonds (distance) C4'-P energy: -59.027 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -60.207 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -71.279 Dist. restrs. and SS energy: -106.200 (S_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: 84 Temperature: 1.000000 Total energy: -953.273147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.273147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.473147 (E_RNA) where: Base-Base interactions energy: -571.555 where: short stacking energy: -236.724 Base-Backbone interact. energy: -0.225 local terms energy: -271.692781 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -64.400 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -61.640 Dist. restrs. and SS energy: -109.800 (S_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: 84 Temperature: 1.050000 Total energy: -905.759010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.759010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.959010 (E_RNA) where: Base-Base interactions energy: -561.242 where: short stacking energy: -250.484 Base-Backbone interact. energy: 0.035 local terms energy: -252.751900 where: bonds (distance) C4'-P energy: -54.165 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -66.412 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -873.080523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.080523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.080523 (E_RNA) where: Base-Base interactions energy: -497.845 where: short stacking energy: -238.410 Base-Backbone interact. energy: -0.247 local terms energy: -266.988481 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -62.019 flat angles P-C4'-P energy: -44.637 tors. eta vs tors. theta energy: -63.600 Dist. restrs. and SS energy: -108.000 (S_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: 84 Temperature: 1.150000 Total energy: -835.180507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.180507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.380507 (E_RNA) where: Base-Base interactions energy: -467.501 where: short stacking energy: -203.648 Base-Backbone interact. energy: -0.449 local terms energy: -239.430453 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -56.143 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -714.161694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.161694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.961694 (E_RNA) where: Base-Base interactions energy: -385.592 where: short stacking energy: -169.602 Base-Backbone interact. energy: -0.890 local terms energy: -239.479602 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -606.960630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.960630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.160630 (E_RNA) where: Base-Base interactions energy: -324.233 where: short stacking energy: -151.170 Base-Backbone interact. energy: 0.189 local terms energy: -191.117339 where: bonds (distance) C4'-P energy: -53.052 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -583.965440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.965440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.365440 (E_RNA) where: Base-Base interactions energy: -325.597 where: short stacking energy: -140.145 Base-Backbone interact. energy: 0.665 local terms energy: -174.433616 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: -84.600 (S_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: 84 Temperature: 1.350000 Total energy: -571.568201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.568201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.568201 (E_RNA) where: Base-Base interactions energy: -312.772 where: short stacking energy: -127.327 Base-Backbone interact. energy: 3.294 local terms energy: -172.089438 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: -90.000 (S_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: -1051.604292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.604292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.004292 (E_RNA) where: Base-Base interactions energy: -632.699 where: short stacking energy: -291.858 Base-Backbone interact. energy: -0.088 local terms energy: -307.217566 where: bonds (distance) C4'-P energy: -64.069 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -60.993 flat angles P-C4'-P energy: -45.567 tors. eta vs tors. theta energy: -86.805 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -973.996640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.996640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.196640 (E_RNA) where: Base-Base interactions energy: -599.660 where: short stacking energy: -258.203 Base-Backbone interact. energy: 0.138 local terms energy: -264.674254 where: bonds (distance) C4'-P energy: -57.320 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -62.970 Dist. restrs. and SS energy: -109.800 (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: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -939.143970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.143970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.943970 (E_RNA) where: Base-Base interactions energy: -573.008 where: short stacking energy: -245.560 Base-Backbone interact. energy: -1.490 local terms energy: -258.445825 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -74.427 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -876.569550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.569550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.569550 (E_RNA) where: Base-Base interactions energy: -519.758 where: short stacking energy: -242.657 Base-Backbone interact. energy: -0.022 local terms energy: -248.789741 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -55.656 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -72.942 Dist. restrs. and SS energy: -108.000 (S_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: 85 Temperature: 1.100000 Total energy: -882.426514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.426514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.426514 (E_RNA) where: Base-Base interactions energy: -538.788 where: short stacking energy: -233.074 Base-Backbone interact. energy: -1.046 local terms energy: -252.592846 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -56.909 flat angles P-C4'-P energy: -39.313 tors. eta vs tors. theta energy: -68.612 Dist. restrs. and SS energy: -90.000 (S_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: 85 Temperature: 1.150000 Total energy: -799.083883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.083883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.483883 (E_RNA) where: Base-Base interactions energy: -457.909 where: short stacking energy: -198.341 Base-Backbone interact. energy: 0.191 local terms energy: -211.766135 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -685.017144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.017144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.417144 (E_RNA) where: Base-Base interactions energy: -393.107 where: short stacking energy: -167.774 Base-Backbone interact. energy: 0.815 local terms energy: -199.125206 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: -93.600 (S_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: 85 Temperature: 1.250000 Total energy: -640.817258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.817258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.817258 (E_RNA) where: Base-Base interactions energy: -332.102 where: short stacking energy: -149.524 Base-Backbone interact. energy: 2.582 local terms energy: -221.297493 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -57.201 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -598.632837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.632837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.832837 (E_RNA) where: Base-Base interactions energy: -308.857 where: short stacking energy: -141.509 Base-Backbone interact. energy: 1.048 local terms energy: -199.024675 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -55.053 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -572.495019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.495019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.695019 (E_RNA) where: Base-Base interactions energy: -295.790 where: short stacking energy: -131.935 Base-Backbone interact. energy: -1.089 local terms energy: -183.816369 where: bonds (distance) C4'-P energy: -50.266 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1040.915228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.915228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.115228 (E_RNA) where: Base-Base interactions energy: -634.451 where: short stacking energy: -289.865 Base-Backbone interact. energy: -0.278 local terms energy: -296.386275 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -60.043 flat angles P-C4'-P energy: -46.875 tors. eta vs tors. theta energy: -84.560 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -969.614870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.614870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.414870 (E_RNA) where: Base-Base interactions energy: -591.050 where: short stacking energy: -268.689 Base-Backbone interact. energy: 1.989 local terms energy: -274.353418 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -76.684 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -958.859648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.859648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.859648 (E_RNA) where: Base-Base interactions energy: -582.952 where: short stacking energy: -255.981 Base-Backbone interact. energy: 1.645 local terms energy: -269.552704 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -74.893 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -936.132928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.132928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.332928 (E_RNA) where: Base-Base interactions energy: -551.011 where: short stacking energy: -248.955 Base-Backbone interact. energy: -0.318 local terms energy: -275.004113 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -76.566 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -822.718890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.718890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.718890 (E_RNA) where: Base-Base interactions energy: -443.270 where: short stacking energy: -185.884 Base-Backbone interact. energy: -2.382 local terms energy: -251.067017 where: bonds (distance) C4'-P energy: -55.386 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -56.476 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -827.429896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.429896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.829896 (E_RNA) where: Base-Base interactions energy: -498.252 where: short stacking energy: -212.069 Base-Backbone interact. energy: -0.039 local terms energy: -235.539078 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -58.166 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -53.880 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -720.254440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.254440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.654440 (E_RNA) where: Base-Base interactions energy: -404.723 where: short stacking energy: -191.280 Base-Backbone interact. energy: 0.278 local terms energy: -222.210088 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: -93.600 (S_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: 86 Temperature: 1.250000 Total energy: -625.695676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.695676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.295676 (E_RNA) where: Base-Base interactions energy: -333.186 where: short stacking energy: -157.501 Base-Backbone interact. energy: -1.377 local terms energy: -204.732917 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -57.642 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -601.322782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.322782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.322782 (E_RNA) where: Base-Base interactions energy: -327.409 where: short stacking energy: -156.607 Base-Backbone interact. energy: -1.243 local terms energy: -182.671081 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: -90.000 (S_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: 86 Temperature: 1.350000 Total energy: -561.956513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.956513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.356513 (E_RNA) where: Base-Base interactions energy: -311.461 where: short stacking energy: -149.950 Base-Backbone interact. energy: -1.863 local terms energy: -155.031792 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -46.856 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1047.279894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.279894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.479894 (E_RNA) where: Base-Base interactions energy: -630.774 where: short stacking energy: -290.772 Base-Backbone interact. energy: -0.032 local terms energy: -306.674409 where: bonds (distance) C4'-P energy: -55.288 bonds (distance) P-C4' energy: -60.247 flat angles C4'-P-C4' energy: -64.923 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -83.983 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -976.259810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.259810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.259810 (E_RNA) where: Base-Base interactions energy: -577.598 where: short stacking energy: -264.398 Base-Backbone interact. energy: -1.046 local terms energy: -289.615449 where: bonds (distance) C4'-P energy: -56.613 bonds (distance) P-C4' energy: -61.908 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -41.323 tors. eta vs tors. theta energy: -71.218 Dist. restrs. and SS energy: -108.000 (S_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: -948.889421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.889421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.089421 (E_RNA) where: Base-Base interactions energy: -568.152 where: short stacking energy: -243.087 Base-Backbone interact. energy: -0.692 local terms energy: -270.245780 where: bonds (distance) C4'-P energy: -51.967 bonds (distance) P-C4' energy: -53.131 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -68.152 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -932.262776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.262776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.662776 (E_RNA) where: Base-Base interactions energy: -555.893 where: short stacking energy: -254.333 Base-Backbone interact. energy: -0.687 local terms energy: -264.083163 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -77.639 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -826.737490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.737490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.937490 (E_RNA) where: Base-Base interactions energy: -470.946 where: short stacking energy: -203.075 Base-Backbone interact. energy: -1.294 local terms energy: -226.697810 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -836.830702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.830702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.230702 (E_RNA) where: Base-Base interactions energy: -501.274 where: short stacking energy: -217.472 Base-Backbone interact. energy: 1.358 local terms energy: -243.314153 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -60.686 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. 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: -725.700182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.700182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.900182 (E_RNA) where: Base-Base interactions energy: -424.561 where: short stacking energy: -177.037 Base-Backbone interact. energy: 1.177 local terms energy: -210.517009 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -608.355616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.355616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.355616 (E_RNA) where: Base-Base interactions energy: -308.129 where: short stacking energy: -154.930 Base-Backbone interact. energy: 4.200 local terms energy: -214.427319 where: bonds (distance) C4'-P energy: -59.334 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -628.806312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.806312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.806312 (E_RNA) where: Base-Base interactions energy: -362.246 where: short stacking energy: -144.772 Base-Backbone interact. energy: 4.973 local terms energy: -181.533084 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: -90.000 (S_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: 87 Temperature: 1.350000 Total energy: -561.133228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.133228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.533228 (E_RNA) where: Base-Base interactions energy: -286.238 where: short stacking energy: -122.342 Base-Backbone interact. energy: 1.620 local terms energy: -182.915200 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: -93.600 (S_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: -1067.330035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.330035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.930035 (E_RNA) where: Base-Base interactions energy: -649.634 where: short stacking energy: -292.121 Base-Backbone interact. energy: -0.630 local terms energy: -303.666326 where: bonds (distance) C4'-P energy: -56.784 bonds (distance) P-C4' energy: -61.895 flat angles C4'-P-C4' energy: -63.416 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -82.159 Dist. restrs. and SS energy: -113.400 (S_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: -962.785064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.785064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.585064 (E_RNA) where: Base-Base interactions energy: -582.704 where: short stacking energy: -249.124 Base-Backbone interact. energy: -2.031 local terms energy: -271.849643 where: bonds (distance) C4'-P energy: -54.651 bonds (distance) P-C4' energy: -55.956 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -37.858 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -970.044175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.044175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.644175 (E_RNA) where: Base-Base interactions energy: -588.999 where: short stacking energy: -239.823 Base-Backbone interact. energy: -0.579 local terms energy: -267.066022 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -50.815 tors. eta vs tors. theta energy: -68.190 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -935.386077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.386077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.986077 (E_RNA) where: Base-Base interactions energy: -568.396 where: short stacking energy: -248.949 Base-Backbone interact. energy: 0.514 local terms energy: -263.104481 where: bonds (distance) C4'-P energy: -48.554 bonds (distance) P-C4' energy: -58.160 flat angles C4'-P-C4' energy: -63.302 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -65.363 Dist. restrs. and SS energy: -104.400 (S_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: 88 Temperature: 1.100000 Total energy: -853.110847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.110847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.510847 (E_RNA) where: Base-Base interactions energy: -510.910 where: short stacking energy: -236.029 Base-Backbone interact. energy: -0.444 local terms energy: -248.156160 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -60.324 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -58.750 Dist. restrs. and SS energy: -93.600 (S_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: 88 Temperature: 1.150000 Total energy: -837.240886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.240886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.240886 (E_RNA) where: Base-Base interactions energy: -473.943 where: short stacking energy: -209.901 Base-Backbone interact. energy: 0.166 local terms energy: -237.464510 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -701.010137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.010137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.210137 (E_RNA) where: Base-Base interactions energy: -414.033 where: short stacking energy: -173.095 Base-Backbone interact. energy: 2.311 local terms energy: -197.488308 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -606.865432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.865432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.865432 (E_RNA) where: Base-Base interactions energy: -305.711 where: short stacking energy: -136.377 Base-Backbone interact. energy: -0.492 local terms energy: -210.662727 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -596.806563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.806563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.606563 (E_RNA) where: Base-Base interactions energy: -319.691 where: short stacking energy: -128.891 Base-Backbone interact. energy: -0.699 local terms energy: -170.216633 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: -106.200 (S_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: 88 Temperature: 1.350000 Total energy: -580.513114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.513114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.913114 (E_RNA) where: Base-Base interactions energy: -307.681 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.083 local terms energy: -179.148514 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -30.897 Dist. restrs. and SS energy: -93.600 (S_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: -1051.847039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.847039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.447039 (E_RNA) where: Base-Base interactions energy: -639.777 where: short stacking energy: -279.631 Base-Backbone interact. energy: -1.545 local terms energy: -297.124981 where: bonds (distance) C4'-P energy: -57.374 bonds (distance) P-C4' energy: -59.600 flat angles C4'-P-C4' energy: -59.014 flat angles P-C4'-P energy: -39.802 tors. eta vs tors. theta energy: -81.334 Dist. restrs. and SS energy: -113.400 (S_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: 89 Temperature: 0.950000 Total energy: -1000.201406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.201406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.201406 (E_RNA) where: Base-Base interactions energy: -599.195 where: short stacking energy: -280.521 Base-Backbone interact. energy: -0.433 local terms energy: -292.572656 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -61.590 flat angles P-C4'-P energy: -42.703 tors. eta vs tors. theta energy: -78.303 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -914.772244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.772244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.572244 (E_RNA) where: Base-Base interactions energy: -554.327 where: short stacking energy: -240.169 Base-Backbone interact. energy: -2.002 local terms energy: -252.243193 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -65.528 Dist. restrs. and SS energy: -106.200 (S_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: 89 Temperature: 1.050000 Total energy: -917.612851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.612851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.412851 (E_RNA) where: Base-Base interactions energy: -553.878 where: short stacking energy: -242.652 Base-Backbone interact. energy: -0.481 local terms energy: -257.053518 where: bonds (distance) C4'-P energy: -55.605 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -66.790 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -827.410792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.410792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.610792 (E_RNA) where: Base-Base interactions energy: -488.937 where: short stacking energy: -210.047 Base-Backbone interact. energy: 0.694 local terms energy: -247.367092 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -55.364 flat angles C4'-P-C4' energy: -55.134 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: -91.800 (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: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -856.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.136635 (E_RNA) where: Base-Base interactions energy: -502.736 where: short stacking energy: -212.212 Base-Backbone interact. energy: -0.148 local terms energy: -233.252037 where: bonds (distance) C4'-P energy: -51.879 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -57.217 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -718.952928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.952928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.152928 (E_RNA) where: Base-Base interactions energy: -406.476 where: short stacking energy: -172.673 Base-Backbone interact. energy: 0.839 local terms energy: -221.516085 where: bonds (distance) C4'-P energy: -47.679 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -50.963 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -600.021486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.021486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.221486 (E_RNA) where: Base-Base interactions energy: -325.523 where: short stacking energy: -141.216 Base-Backbone interact. energy: 0.958 local terms energy: -183.656060 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -624.628207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.628207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.628207 (E_RNA) where: Base-Base interactions energy: -340.733 where: short stacking energy: -152.439 Base-Backbone interact. energy: 0.297 local terms energy: -194.191815 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -41.102 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: -90.000 (S_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: 89 Temperature: 1.350000 Total energy: -566.881975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.881975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.881975 (E_RNA) where: Base-Base interactions energy: -310.667 where: short stacking energy: -128.209 Base-Backbone interact. energy: 0.040 local terms energy: -166.255344 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -12.370 Dist. restrs. and SS energy: -90.000 (S_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: 90 Temperature: 0.900000 Total energy: -1051.217154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.217154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.817154 (E_RNA) where: Base-Base interactions energy: -624.833 where: short stacking energy: -287.149 Base-Backbone interact. energy: -0.306 local terms energy: -312.677799 where: bonds (distance) C4'-P energy: -58.735 bonds (distance) P-C4' energy: -64.423 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -86.118 Dist. restrs. and SS energy: -113.400 (S_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: 90 Temperature: 0.950000 Total energy: -1018.438362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.438362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.638362 (E_RNA) where: Base-Base interactions energy: -608.360 where: short stacking energy: -300.303 Base-Backbone interact. energy: -0.296 local terms energy: -299.982538 where: bonds (distance) C4'-P energy: -55.171 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -65.486 flat angles P-C4'-P energy: -48.100 tors. eta vs tors. theta energy: -87.171 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -955.524716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.524716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.324716 (E_RNA) where: Base-Base interactions energy: -575.829 where: short stacking energy: -235.384 Base-Backbone interact. energy: -1.073 local terms energy: -272.423126 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -61.496 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -69.682 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -895.029066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.029066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.429066 (E_RNA) where: Base-Base interactions energy: -517.149 where: short stacking energy: -231.696 Base-Backbone interact. energy: -0.137 local terms energy: -275.143076 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -58.015 flat angles C4'-P-C4' energy: -59.198 flat angles P-C4'-P energy: -43.815 tors. eta vs tors. theta energy: -66.466 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -886.987051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.987051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.987051 (E_RNA) where: Base-Base interactions energy: -513.154 where: short stacking energy: -232.397 Base-Backbone interact. energy: -0.444 local terms energy: -247.389111 where: bonds (distance) C4'-P energy: -59.930 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -58.312 Dist. restrs. and SS energy: -126.000 (S_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: 90 Temperature: 1.150000 Total energy: -829.009924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.009924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.209924 (E_RNA) where: Base-Base interactions energy: -507.546 where: short stacking energy: -213.414 Base-Backbone interact. energy: 2.192 local terms energy: -231.855974 where: bonds (distance) C4'-P energy: -54.665 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -55.567 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -703.464310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.464310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.664310 (E_RNA) where: Base-Base interactions energy: -396.478 where: short stacking energy: -155.639 Base-Backbone interact. energy: 3.172 local terms energy: -218.358008 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -606.024506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.024506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.224506 (E_RNA) where: Base-Base interactions energy: -331.538 where: short stacking energy: -133.186 Base-Backbone interact. energy: -0.846 local terms energy: -181.840379 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -604.915449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.915449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.115449 (E_RNA) where: Base-Base interactions energy: -324.836 where: short stacking energy: -131.564 Base-Backbone interact. energy: -0.625 local terms energy: -187.655145 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -565.679551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.679551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.879551 (E_RNA) where: Base-Base interactions energy: -304.207 where: short stacking energy: -132.194 Base-Backbone interact. energy: -0.722 local terms energy: -168.950420 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -36.818 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: -91.800 (S_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: 91 Temperature: 0.900000 Total energy: -1062.515401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.515401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.115401 (E_RNA) where: Base-Base interactions energy: -636.903 where: short stacking energy: -289.148 Base-Backbone interact. energy: -1.267 local terms energy: -310.945551 where: bonds (distance) C4'-P energy: -56.439 bonds (distance) P-C4' energy: -60.692 flat angles C4'-P-C4' energy: -64.688 flat angles P-C4'-P energy: -43.245 tors. eta vs tors. theta energy: -85.882 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1009.966826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.966826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.166826 (E_RNA) where: Base-Base interactions energy: -609.243 where: short stacking energy: -266.102 Base-Backbone interact. energy: -0.682 local terms energy: -290.241605 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -65.474 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -82.329 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -947.474067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.474067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.474067 (E_RNA) where: Base-Base interactions energy: -575.163 where: short stacking energy: -244.123 Base-Backbone interact. energy: -0.280 local terms energy: -264.030336 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -57.397 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -70.410 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -905.494065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.494065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.294065 (E_RNA) where: Base-Base interactions energy: -539.641 where: short stacking energy: -245.782 Base-Backbone interact. energy: -0.170 local terms energy: -259.483278 where: bonds (distance) C4'-P energy: -54.048 bonds (distance) P-C4' energy: -48.527 flat angles C4'-P-C4' energy: -59.961 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -66.874 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -884.147445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.147445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.547445 (E_RNA) where: Base-Base interactions energy: -524.137 where: short stacking energy: -216.453 Base-Backbone interact. energy: 0.508 local terms energy: -230.919055 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -53.342 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -721.253812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.253812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.653812 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.574 local terms energy: -228.023064 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: -93.600 (S_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: 91 Temperature: 1.200000 Total energy: -760.962838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.962838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.962838 (E_RNA) where: Base-Base interactions energy: -448.720 where: short stacking energy: -214.419 Base-Backbone interact. energy: -0.317 local terms energy: -221.926177 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -57.721 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: -90.000 (S_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: -629.766829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.766829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.966829 (E_RNA) where: Base-Base interactions energy: -337.286 where: short stacking energy: -144.260 Base-Backbone interact. energy: -1.220 local terms energy: -199.459961 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -607.224926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.224926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.624926 (E_RNA) where: Base-Base interactions energy: -317.186 where: short stacking energy: -131.994 Base-Backbone interact. energy: 0.277 local terms energy: -196.715709 where: bonds (distance) C4'-P energy: -52.687 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -22.727 Dist. restrs. and SS energy: -93.600 (S_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: 91 Temperature: 1.350000 Total energy: -582.049772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.049772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.249772 (E_RNA) where: Base-Base interactions energy: -306.955 where: short stacking energy: -128.020 Base-Backbone interact. energy: -1.525 local terms energy: -181.769733 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -47.859 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: -91.800 (S_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: 92 Temperature: 0.900000 Total energy: -1055.467635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.467635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.467635 (E_RNA) where: Base-Base interactions energy: -646.648 where: short stacking energy: -285.415 Base-Backbone interact. energy: -0.510 local terms energy: -300.309399 where: bonds (distance) C4'-P energy: -50.322 bonds (distance) P-C4' energy: -57.563 flat angles C4'-P-C4' energy: -67.234 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -86.918 Dist. restrs. and SS energy: -108.000 (S_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: 92 Temperature: 0.950000 Total energy: -1012.324567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.324567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.924567 (E_RNA) where: Base-Base interactions energy: -622.708 where: short stacking energy: -273.867 Base-Backbone interact. energy: -0.770 local terms energy: -275.446714 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -42.699 tors. eta vs tors. theta energy: -70.766 Dist. restrs. and SS energy: -113.400 (S_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: 92 Temperature: 1.000000 Total energy: -950.411732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.411732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.011732 (E_RNA) where: Base-Base interactions energy: -582.460 where: short stacking energy: -251.405 Base-Backbone interact. energy: -0.538 local terms energy: -263.013557 where: bonds (distance) C4'-P energy: -57.490 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -59.959 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -907.428089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.428089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.028089 (E_RNA) where: Base-Base interactions energy: -546.249 where: short stacking energy: -237.994 Base-Backbone interact. energy: -0.389 local terms energy: -256.390655 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -57.907 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -66.642 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -881.993719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.993719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.393719 (E_RNA) where: Base-Base interactions energy: -498.737 where: short stacking energy: -229.384 Base-Backbone interact. energy: -0.257 local terms energy: -253.399212 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -40.191 tors. eta vs tors. theta energy: -55.275 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -726.106286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.106286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.306286 (E_RNA) where: Base-Base interactions energy: -417.358 where: short stacking energy: -186.380 Base-Backbone interact. energy: 2.834 local terms energy: -219.782164 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -714.984623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.984623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.184623 (E_RNA) where: Base-Base interactions energy: -407.778 where: short stacking energy: -170.526 Base-Backbone interact. energy: -0.964 local terms energy: -214.442142 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -608.686675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.686675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.086675 (E_RNA) where: Base-Base interactions energy: -334.274 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.283 local terms energy: -180.530207 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -591.956818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.956818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.756818 (E_RNA) where: Base-Base interactions energy: -309.028 where: short stacking energy: -144.376 Base-Backbone interact. energy: 0.255 local terms energy: -194.983076 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: -88.200 (S_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: 92 Temperature: 1.350000 Total energy: -556.061086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.061086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.261086 (E_RNA) where: Base-Base interactions energy: -299.705 where: short stacking energy: -139.548 Base-Backbone interact. energy: 0.707 local terms energy: -165.263034 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: -91.800 (S_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: 93 Temperature: 0.900000 Total energy: -1038.677077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.677077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.877077 (E_RNA) where: Base-Base interactions energy: -631.202 where: short stacking energy: -296.534 Base-Backbone interact. energy: 0.111 local terms energy: -297.785776 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -87.367 Dist. restrs. and SS energy: -109.800 (S_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: 93 Temperature: 0.950000 Total energy: -1012.481030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.481030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.681030 (E_RNA) where: Base-Base interactions energy: -625.143 where: short stacking energy: -273.387 Base-Backbone interact. energy: 0.266 local terms energy: -277.803965 where: bonds (distance) C4'-P energy: -52.677 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -62.780 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -76.887 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -985.890881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.890881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.290881 (E_RNA) where: Base-Base interactions energy: -605.067 where: short stacking energy: -254.435 Base-Backbone interact. energy: -0.703 local terms energy: -277.520475 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -60.710 flat angles C4'-P-C4' energy: -61.571 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -68.239 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -898.232579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.232579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.032579 (E_RNA) where: Base-Base interactions energy: -533.723 where: short stacking energy: -241.901 Base-Backbone interact. energy: -1.019 local terms energy: -257.290420 where: bonds (distance) C4'-P energy: -49.897 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -62.655 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -62.581 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -824.434661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.434661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.634661 (E_RNA) where: Base-Base interactions energy: -465.705 where: short stacking energy: -205.999 Base-Backbone interact. energy: -1.545 local terms energy: -229.384845 where: bonds (distance) C4'-P energy: -38.379 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -746.000458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.000458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.600458 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -189.655 Base-Backbone interact. energy: -0.313 local terms energy: -224.492169 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -56.749 Dist. restrs. and SS energy: -86.400 (S_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: 93 Temperature: 1.200000 Total energy: -704.433001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.433001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.233001 (E_RNA) where: Base-Base interactions energy: -408.471 where: short stacking energy: -168.336 Base-Backbone interact. energy: 0.010 local terms energy: -207.771281 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -620.656973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.656973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.056973 (E_RNA) where: Base-Base interactions energy: -325.447 where: short stacking energy: -138.340 Base-Backbone interact. energy: -1.225 local terms energy: -200.384863 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -57.536 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -595.889541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.889541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.889541 (E_RNA) where: Base-Base interactions energy: -314.747 where: short stacking energy: -136.120 Base-Backbone interact. energy: 0.305 local terms energy: -191.447520 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: -90.000 (S_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: 93 Temperature: 1.350000 Total energy: -532.954697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.954697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.954697 (E_RNA) where: Base-Base interactions energy: -286.976 where: short stacking energy: -123.200 Base-Backbone interact. energy: -0.334 local terms energy: -164.645423 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: -81.000 (S_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: 94 Temperature: 0.900000 Total energy: -1045.785439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.785439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.985439 (E_RNA) where: Base-Base interactions energy: -639.020 where: short stacking energy: -291.997 Base-Backbone interact. energy: -0.167 local terms energy: -296.798360 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -67.938 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -90.103 Dist. restrs. and SS energy: -109.800 (S_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: 94 Temperature: 0.950000 Total energy: -1014.560524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.560524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.960524 (E_RNA) where: Base-Base interactions energy: -612.021 where: short stacking energy: -296.497 Base-Backbone interact. energy: -1.255 local terms energy: -289.684846 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -62.437 flat angles P-C4'-P energy: -41.497 tors. eta vs tors. theta energy: -82.718 Dist. restrs. and SS energy: -111.600 (S_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: 94 Temperature: 1.000000 Total energy: -959.895819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.895819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.295819 (E_RNA) where: Base-Base interactions energy: -594.795 where: short stacking energy: -257.881 Base-Backbone interact. energy: -0.829 local terms energy: -261.671746 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -68.770 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -918.264846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.264846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.064846 (E_RNA) where: Base-Base interactions energy: -548.878 where: short stacking energy: -223.882 Base-Backbone interact. energy: -1.487 local terms energy: -261.700341 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -58.713 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -851.027401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.027401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.427401 (E_RNA) where: Base-Base interactions energy: -477.185 where: short stacking energy: -212.245 Base-Backbone interact. energy: -0.866 local terms energy: -243.376649 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -55.696 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -53.307 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -746.859445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.859445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.059445 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -195.652 Base-Backbone interact. energy: 0.516 local terms energy: -217.268065 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: -91.800 (S_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: -759.917971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.917971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.117971 (E_RNA) where: Base-Base interactions energy: -446.217 where: short stacking energy: -194.564 Base-Backbone interact. energy: 1.011 local terms energy: -222.911222 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -58.684 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -622.280492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.280492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.080492 (E_RNA) where: Base-Base interactions energy: -319.222 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.781 local terms energy: -214.077662 where: bonds (distance) C4'-P energy: -57.448 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. 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: -591.332562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.332562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.732562 (E_RNA) where: Base-Base interactions energy: -300.149 where: short stacking energy: -135.178 Base-Backbone interact. energy: -0.646 local terms energy: -196.936875 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: -93.600 (S_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: 94 Temperature: 1.350000 Total energy: -543.846696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.846696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.846696 (E_RNA) where: Base-Base interactions energy: -285.060 where: short stacking energy: -131.993 Base-Backbone interact. energy: -1.849 local terms energy: -175.937671 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: -81.000 (S_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: 95 Temperature: 0.900000 Total energy: -1048.966063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.966063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.966063 (E_RNA) where: Base-Base interactions energy: -646.159 where: short stacking energy: -294.782 Base-Backbone interact. energy: 2.643 local terms energy: -297.450347 where: bonds (distance) C4'-P energy: -54.063 bonds (distance) P-C4' energy: -52.444 flat angles C4'-P-C4' energy: -65.825 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -85.004 Dist. restrs. and SS energy: -108.000 (S_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: -999.965779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.965779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.365779 (E_RNA) where: Base-Base interactions energy: -596.341 where: short stacking energy: -276.728 Base-Backbone interact. energy: -1.017 local terms energy: -291.008164 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -60.749 flat angles C4'-P-C4' energy: -60.748 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -75.538 Dist. restrs. and SS energy: -111.600 (S_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: 95 Temperature: 1.000000 Total energy: -942.504390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.504390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.904390 (E_RNA) where: Base-Base interactions energy: -569.236 where: short stacking energy: -235.824 Base-Backbone interact. energy: 0.120 local terms energy: -270.788176 where: bonds (distance) C4'-P energy: -54.715 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -65.392 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -946.932575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.932575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.732575 (E_RNA) where: Base-Base interactions energy: -568.773 where: short stacking energy: -246.105 Base-Backbone interact. energy: -0.081 local terms energy: -271.878780 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -60.145 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -66.591 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -842.732603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.732603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.732603 (E_RNA) where: Base-Base interactions energy: -478.147 where: short stacking energy: -216.957 Base-Backbone interact. energy: -1.603 local terms energy: -236.983340 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -56.527 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: -126.000 (S_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: -813.629422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.629422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.429422 (E_RNA) where: Base-Base interactions energy: -477.621 where: short stacking energy: -202.634 Base-Backbone interact. energy: 2.162 local terms energy: -231.970466 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -48.010 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -725.849629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.849629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.049629 (E_RNA) where: Base-Base interactions energy: -417.584 where: short stacking energy: -177.412 Base-Backbone interact. energy: 2.282 local terms energy: -218.748259 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -53.018 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -30.730 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -619.458745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.458745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.658745 (E_RNA) where: Base-Base interactions energy: -331.043 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.382 local terms energy: -196.233817 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -610.731014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.731014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.931014 (E_RNA) where: Base-Base interactions energy: -308.156 where: short stacking energy: -132.882 Base-Backbone interact. energy: -0.519 local terms energy: -210.255384 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -57.178 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -554.728464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.728464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.328464 (E_RNA) where: Base-Base interactions energy: -283.784 where: short stacking energy: -121.431 Base-Backbone interact. energy: -0.780 local terms energy: -183.764496 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: -86.400 (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: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1042.738743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.738743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.938743 (E_RNA) where: Base-Base interactions energy: -640.384 where: short stacking energy: -284.525 Base-Backbone interact. energy: -0.750 local terms energy: -291.804946 where: bonds (distance) C4'-P energy: -59.154 bonds (distance) P-C4' energy: -55.247 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -82.024 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1009.629994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.629994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.229994 (E_RNA) where: Base-Base interactions energy: -609.398 where: short stacking energy: -278.611 Base-Backbone interact. energy: -0.110 local terms energy: -286.722434 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -57.127 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -40.392 tors. eta vs tors. theta energy: -80.469 Dist. restrs. and SS energy: -113.400 (S_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: 96 Temperature: 1.000000 Total energy: -943.481627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.481627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.481627 (E_RNA) where: Base-Base interactions energy: -576.113 where: short stacking energy: -243.961 Base-Backbone interact. energy: -0.014 local terms energy: -259.354463 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -54.723 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -911.686140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.686140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.286140 (E_RNA) where: Base-Base interactions energy: -549.534 where: short stacking energy: -239.737 Base-Backbone interact. energy: 0.036 local terms energy: -257.787936 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -53.422 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -61.952 Dist. restrs. and SS energy: -104.400 (S_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: 96 Temperature: 1.100000 Total energy: -867.753113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.753113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.353113 (E_RNA) where: Base-Base interactions energy: -512.173 where: short stacking energy: -215.822 Base-Backbone interact. energy: 1.835 local terms energy: -244.015523 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -61.724 Dist. restrs. and SS energy: -113.400 (S_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: 96 Temperature: 1.150000 Total energy: -839.790176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.790176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.190176 (E_RNA) where: Base-Base interactions energy: -490.010 where: short stacking energy: -209.619 Base-Backbone interact. energy: -1.449 local terms energy: -218.731935 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -48.187 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -738.922252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.922252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.122252 (E_RNA) where: Base-Base interactions energy: -434.731 where: short stacking energy: -181.972 Base-Backbone interact. energy: -1.528 local terms energy: -210.862810 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -48.123 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -603.382678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.382678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.982678 (E_RNA) where: Base-Base interactions energy: -327.496 where: short stacking energy: -141.368 Base-Backbone interact. energy: 0.809 local terms energy: -190.295802 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -556.501674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.501674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.101674 (E_RNA) where: Base-Base interactions energy: -276.334 where: short stacking energy: -123.369 Base-Backbone interact. energy: -1.230 local terms energy: -192.537157 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -603.973465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.973465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.173465 (E_RNA) where: Base-Base interactions energy: -328.766 where: short stacking energy: -140.919 Base-Backbone interact. energy: 0.484 local terms energy: -183.891923 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: -91.800 (S_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: 97 Temperature: 0.900000 Total energy: -1031.345325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.345325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.545325 (E_RNA) where: Base-Base interactions energy: -616.287 where: short stacking energy: -279.872 Base-Backbone interact. energy: -1.028 local terms energy: -304.230322 where: bonds (distance) C4'-P energy: -56.886 bonds (distance) P-C4' energy: -57.402 flat angles C4'-P-C4' energy: -62.141 flat angles P-C4'-P energy: -41.542 tors. eta vs tors. theta energy: -86.259 Dist. restrs. and SS energy: -109.800 (S_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: 97 Temperature: 0.950000 Total energy: -1018.033805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.033805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.433805 (E_RNA) where: Base-Base interactions energy: -603.478 where: short stacking energy: -274.864 Base-Backbone interact. energy: -0.273 local terms energy: -302.682048 where: bonds (distance) C4'-P energy: -59.383 bonds (distance) P-C4' energy: -57.085 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -41.818 tors. eta vs tors. theta energy: -83.650 Dist. restrs. and SS energy: -111.600 (S_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: 97 Temperature: 1.000000 Total energy: -938.689212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.689212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.289212 (E_RNA) where: Base-Base interactions energy: -580.091 where: short stacking energy: -254.154 Base-Backbone interact. energy: -0.965 local terms energy: -253.233394 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -66.091 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -65.296 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -911.727620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.727620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.527620 (E_RNA) where: Base-Base interactions energy: -533.655 where: short stacking energy: -236.106 Base-Backbone interact. energy: 0.050 local terms energy: -271.923182 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -58.249 flat angles C4'-P-C4' energy: -61.044 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -73.999 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -867.409201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.409201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.809201 (E_RNA) where: Base-Base interactions energy: -516.140 where: short stacking energy: -229.946 Base-Backbone interact. energy: 1.818 local terms energy: -241.487157 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -51.530 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -60.740 Dist. restrs. and SS energy: -111.600 (S_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: 97 Temperature: 1.150000 Total energy: -809.210043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.210043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.610043 (E_RNA) where: Base-Base interactions energy: -441.135 where: short stacking energy: -205.759 Base-Backbone interact. energy: -0.637 local terms energy: -237.837315 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -54.835 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -730.575851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.575851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.575851 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -192.240 Base-Backbone interact. energy: -0.188 local terms energy: -205.138701 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -606.927183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.927183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.727183 (E_RNA) where: Base-Base interactions energy: -317.319 where: short stacking energy: -153.082 Base-Backbone interact. energy: -0.564 local terms energy: -200.843816 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -44.251 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -23.327 Dist. restrs. and SS energy: -88.200 (S_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: 97 Temperature: 1.300000 Total energy: -546.175730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.175730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.775730 (E_RNA) where: Base-Base interactions energy: -276.461 where: short stacking energy: -137.099 Base-Backbone interact. energy: -0.396 local terms energy: -182.918494 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -577.237323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.237323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.437323 (E_RNA) where: Base-Base interactions energy: -288.751 where: short stacking energy: -144.986 Base-Backbone interact. energy: -0.984 local terms energy: -195.702469 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: -91.800 (S_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: 98 Temperature: 0.900000 Total energy: -1033.718664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.718664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.318664 (E_RNA) where: Base-Base interactions energy: -624.934 where: short stacking energy: -291.761 Base-Backbone interact. energy: 0.281 local terms energy: -295.665002 where: bonds (distance) C4'-P energy: -54.609 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -48.712 tors. eta vs tors. theta energy: -85.438 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1007.041244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.041244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.041244 (E_RNA) where: Base-Base interactions energy: -606.322 where: short stacking energy: -267.802 Base-Backbone interact. energy: -1.738 local terms energy: -290.980844 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -63.917 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -83.964 Dist. restrs. and SS energy: -108.000 (S_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: 98 Temperature: 1.000000 Total energy: -947.173287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.173287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.173287 (E_RNA) where: Base-Base interactions energy: -576.508 where: short stacking energy: -250.293 Base-Backbone interact. energy: -0.903 local terms energy: -270.762326 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -56.312 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -71.780 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -919.049570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.049570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.849570 (E_RNA) where: Base-Base interactions energy: -547.565 where: short stacking energy: -245.463 Base-Backbone interact. energy: -0.391 local terms energy: -264.893582 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -42.608 tors. eta vs tors. theta energy: -65.258 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -867.528321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.528321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.728321 (E_RNA) where: Base-Base interactions energy: -505.826 where: short stacking energy: -211.909 Base-Backbone interact. energy: 2.339 local terms energy: -245.241169 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -60.378 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -57.766 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -822.353333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.353333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.753333 (E_RNA) where: Base-Base interactions energy: -463.972 where: short stacking energy: -207.266 Base-Backbone interact. energy: -0.279 local terms energy: -228.502079 where: bonds (distance) C4'-P energy: -52.975 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: -129.600 (S_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: 98 Temperature: 1.200000 Total energy: -651.815137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.815137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.015137 (E_RNA) where: Base-Base interactions energy: -329.617 where: short stacking energy: -156.538 Base-Backbone interact. energy: 0.414 local terms energy: -230.812442 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -55.482 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -694.128345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.128345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.128345 (E_RNA) where: Base-Base interactions energy: -385.613 where: short stacking energy: -149.707 Base-Backbone interact. energy: -1.441 local terms energy: -217.074217 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -633.069025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.069025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.469025 (E_RNA) where: Base-Base interactions energy: -328.052 where: short stacking energy: -143.810 Base-Backbone interact. energy: 1.709 local terms energy: -204.126448 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: -102.600 (S_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: 98 Temperature: 1.350000 Total energy: -560.545540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.745540 (E_RNA) where: Base-Base interactions energy: -284.068 where: short stacking energy: -147.107 Base-Backbone interact. energy: -0.706 local terms energy: -192.970613 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -54.163 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: -82.800 (S_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: 99 Temperature: 0.900000 Total energy: -1024.476312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.476312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.676312 (E_RNA) where: Base-Base interactions energy: -603.253 where: short stacking energy: -280.726 Base-Backbone interact. energy: -0.330 local terms energy: -311.093679 where: bonds (distance) C4'-P energy: -55.191 bonds (distance) P-C4' energy: -61.592 flat angles C4'-P-C4' energy: -63.461 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -85.759 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1007.497341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.497341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.897341 (E_RNA) where: Base-Base interactions energy: -616.503 where: short stacking energy: -264.273 Base-Backbone interact. energy: -0.408 local terms energy: -278.986358 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -63.123 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -74.835 Dist. restrs. and SS energy: -111.600 (S_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: 99 Temperature: 1.000000 Total energy: -931.372735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.372735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.572735 (E_RNA) where: Base-Base interactions energy: -578.553 where: short stacking energy: -245.700 Base-Backbone interact. energy: -0.557 local terms energy: -251.462304 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -54.346 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -37.912 tors. eta vs tors. theta energy: -66.800 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -902.397635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.397635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.197635 (E_RNA) where: Base-Base interactions energy: -543.340 where: short stacking energy: -242.964 Base-Backbone interact. energy: -0.412 local terms energy: -252.446147 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -45.582 tors. eta vs tors. theta energy: -67.433 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -884.432495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.432495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.232495 (E_RNA) where: Base-Base interactions energy: -540.768 where: short stacking energy: -218.602 Base-Backbone interact. energy: -0.510 local terms energy: -227.954691 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: -115.200 (S_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: 99 Temperature: 1.150000 Total energy: -825.552737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.552737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.952737 (E_RNA) where: Base-Base interactions energy: -458.947 where: short stacking energy: -192.304 Base-Backbone interact. energy: -0.273 local terms energy: -236.732587 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: -129.600 (S_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: 99 Temperature: 1.200000 Total energy: -640.344322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.344322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.744322 (E_RNA) where: Base-Base interactions energy: -342.659 where: short stacking energy: -166.260 Base-Backbone interact. energy: 0.459 local terms energy: -204.544060 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -673.519499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.519499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.719499 (E_RNA) where: Base-Base interactions energy: -400.528 where: short stacking energy: -174.646 Base-Backbone interact. energy: 7.726 local terms energy: -188.917503 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: -91.800 (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: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -683.160901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.160901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.560901 (E_RNA) where: Base-Base interactions energy: -367.707 where: short stacking energy: -142.714 Base-Backbone interact. energy: 0.546 local terms energy: -186.399756 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: -129.600 (S_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: 99 Temperature: 1.350000 Total energy: -516.206296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.206296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.606296 (E_RNA) where: Base-Base interactions energy: -272.682 where: short stacking energy: -128.667 Base-Backbone interact. energy: -1.576 local terms energy: -157.348492 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: -84.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1031.072479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.072479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.272479 (E_RNA) where: Base-Base interactions energy: -617.994 where: short stacking energy: -290.399 Base-Backbone interact. energy: -1.820 local terms energy: -301.457977 where: bonds (distance) C4'-P energy: -58.665 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -60.809 flat angles P-C4'-P energy: -45.417 tors. eta vs tors. theta energy: -83.973 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1022.661589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.661589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.861589 (E_RNA) where: Base-Base interactions energy: -629.840 where: short stacking energy: -277.471 Base-Backbone interact. energy: -0.702 local terms energy: -282.319717 where: bonds (distance) C4'-P energy: -55.210 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -82.801 Dist. restrs. and SS energy: -109.800 (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: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -916.235213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.235213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.035213 (E_RNA) where: Base-Base interactions energy: -542.529 where: short stacking energy: -240.768 Base-Backbone interact. energy: -0.921 local terms energy: -266.585269 where: bonds (distance) C4'-P energy: -53.937 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -67.253 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -935.748990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.748990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.948990 (E_RNA) where: Base-Base interactions energy: -569.930 where: short stacking energy: -232.197 Base-Backbone interact. energy: -2.196 local terms energy: -262.822492 where: bonds (distance) C4'-P energy: -49.486 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -72.078 Dist. restrs. and SS energy: -100.800 (S_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: 100 Temperature: 1.100000 Total energy: -914.231383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.231383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.631383 (E_RNA) where: Base-Base interactions energy: -550.150 where: short stacking energy: -230.429 Base-Backbone interact. energy: 2.125 local terms energy: -245.606982 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: -120.600 (S_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: 100 Temperature: 1.150000 Total energy: -812.482811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.482811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.882811 (E_RNA) where: Base-Base interactions energy: -448.405 where: short stacking energy: -193.564 Base-Backbone interact. energy: -1.398 local terms energy: -233.079052 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -678.829021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.829021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.629021 (E_RNA) where: Base-Base interactions energy: -392.272 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.214 local terms energy: -198.142431 where: bonds (distance) C4'-P energy: -47.349 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -51.830 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -629.767688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.767688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.167688 (E_RNA) where: Base-Base interactions energy: -331.449 where: short stacking energy: -170.303 Base-Backbone interact. energy: -1.554 local terms energy: -203.165434 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -693.950186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.950186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.950186 (E_RNA) where: Base-Base interactions energy: -379.932 where: short stacking energy: -163.854 Base-Backbone interact. energy: 0.750 local terms energy: -188.768068 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: -126.000 (S_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: 100 Temperature: 1.350000 Total energy: -514.536202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.536202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.736202 (E_RNA) where: Base-Base interactions energy: -266.250 where: short stacking energy: -119.128 Base-Backbone interact. energy: -0.334 local terms energy: -174.151851 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: -73.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1028.542087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.542087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.942087 (E_RNA) where: Base-Base interactions energy: -608.604 where: short stacking energy: -279.516 Base-Backbone interact. energy: -1.307 local terms energy: -307.031474 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -61.976 flat angles C4'-P-C4' energy: -62.509 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -90.061 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1034.161856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.161856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.761856 (E_RNA) where: Base-Base interactions energy: -635.227 where: short stacking energy: -285.173 Base-Backbone interact. energy: -0.210 local terms energy: -285.324349 where: bonds (distance) C4'-P energy: -55.393 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -82.205 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -924.496893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.496893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.296893 (E_RNA) where: Base-Base interactions energy: -544.207 where: short stacking energy: -251.197 Base-Backbone interact. energy: 1.434 local terms energy: -275.523858 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -53.129 flat angles C4'-P-C4' energy: -60.493 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -67.825 Dist. restrs. and SS energy: -106.200 (S_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: 101 Temperature: 1.050000 Total energy: -922.496387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.496387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.896387 (E_RNA) where: Base-Base interactions energy: -561.472 where: short stacking energy: -246.245 Base-Backbone interact. energy: -1.037 local terms energy: -239.387242 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -64.148 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -905.489773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.489773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.889773 (E_RNA) where: Base-Base interactions energy: -542.297 where: short stacking energy: -227.341 Base-Backbone interact. energy: 1.396 local terms energy: -261.988486 where: bonds (distance) C4'-P energy: -54.903 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -60.482 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -59.950 Dist. restrs. and SS energy: -102.600 (S_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: -793.938645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.938645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.138645 (E_RNA) where: Base-Base interactions energy: -438.794 where: short stacking energy: -194.522 Base-Backbone interact. energy: -2.383 local terms energy: -224.962296 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -57.532 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -679.476083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.476083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.876083 (E_RNA) where: Base-Base interactions energy: -387.193 where: short stacking energy: -164.212 Base-Backbone interact. energy: -0.573 local terms energy: -198.109828 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -743.115345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.115345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.515345 (E_RNA) where: Base-Base interactions energy: -409.483 where: short stacking energy: -180.993 Base-Backbone interact. energy: -1.502 local terms energy: -202.529914 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: -129.600 (S_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: 101 Temperature: 1.300000 Total energy: -602.052289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.052289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.252289 (E_RNA) where: Base-Base interactions energy: -320.696 where: short stacking energy: -152.946 Base-Backbone interact. energy: -1.798 local terms energy: -187.758787 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -524.961964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.961964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.161964 (E_RNA) where: Base-Base interactions energy: -271.464 where: short stacking energy: -103.596 Base-Backbone interact. energy: -0.005 local terms energy: -170.692136 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -14.792 Dist. restrs. and SS energy: -82.800 (S_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: 102 Temperature: 0.900000 Total energy: -1050.882806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.882806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.082806 (E_RNA) where: Base-Base interactions energy: -638.314 where: short stacking energy: -287.285 Base-Backbone interact. energy: -0.510 local terms energy: -302.258594 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -58.728 flat angles C4'-P-C4' energy: -63.887 flat angles P-C4'-P energy: -42.712 tors. eta vs tors. theta energy: -86.999 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1018.614479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.614479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.814479 (E_RNA) where: Base-Base interactions energy: -642.244 where: short stacking energy: -289.000 Base-Backbone interact. energy: -0.769 local terms energy: -265.801087 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -57.428 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -78.277 Dist. restrs. and SS energy: -109.800 (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: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -947.939296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.939296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.939296 (E_RNA) where: Base-Base interactions energy: -559.128 where: short stacking energy: -238.522 Base-Backbone interact. energy: 0.279 local terms energy: -263.090837 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -57.988 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -49.146 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -887.308556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.308556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.908556 (E_RNA) where: Base-Base interactions energy: -519.839 where: short stacking energy: -247.690 Base-Backbone interact. energy: -0.081 local terms energy: -262.987951 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -59.586 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -68.386 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -888.583295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.583295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.983295 (E_RNA) where: Base-Base interactions energy: -535.807 where: short stacking energy: -222.612 Base-Backbone interact. energy: -1.397 local terms energy: -248.779746 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -62.665 Dist. restrs. and SS energy: -102.600 (S_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: 102 Temperature: 1.150000 Total energy: -811.343686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.343686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.743686 (E_RNA) where: Base-Base interactions energy: -456.898 where: short stacking energy: -189.002 Base-Backbone interact. energy: -2.007 local terms energy: -222.838299 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -744.987414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.987414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.987414 (E_RNA) where: Base-Base interactions energy: -410.945 where: short stacking energy: -168.705 Base-Backbone interact. energy: 0.391 local terms energy: -208.433663 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -56.169 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -643.309712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.309712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.109712 (E_RNA) where: Base-Base interactions energy: -365.823 where: short stacking energy: -167.927 Base-Backbone interact. energy: 3.097 local terms energy: -192.384117 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: -88.200 (S_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: 102 Temperature: 1.300000 Total energy: -589.614412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.614412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.814412 (E_RNA) where: Base-Base interactions energy: -300.409 where: short stacking energy: -126.265 Base-Backbone interact. energy: -0.789 local terms energy: -196.616093 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -52.915 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: -91.800 (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: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -499.733635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.733635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.533635 (E_RNA) where: Base-Base interactions energy: -262.253 where: short stacking energy: -112.881 Base-Backbone interact. energy: 0.859 local terms energy: -159.139621 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -20.724 Dist. restrs. and SS energy: -79.200 (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: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1039.690863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.690863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.290863 (E_RNA) where: Base-Base interactions energy: -637.448 where: short stacking energy: -270.071 Base-Backbone interact. energy: -1.463 local terms energy: -287.380332 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -52.675 flat angles C4'-P-C4' energy: -68.358 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -79.147 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1022.771936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.771936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.371936 (E_RNA) where: Base-Base interactions energy: -618.455 where: short stacking energy: -278.302 Base-Backbone interact. energy: 0.235 local terms energy: -291.151502 where: bonds (distance) C4'-P energy: -53.721 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -45.264 tors. eta vs tors. theta energy: -82.618 Dist. restrs. and SS energy: -113.400 (S_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: 103 Temperature: 1.000000 Total energy: -951.797048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.797048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.997048 (E_RNA) where: Base-Base interactions energy: -574.777 where: short stacking energy: -234.206 Base-Backbone interact. energy: 1.521 local terms energy: -250.740413 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -59.551 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: -127.800 (S_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: 103 Temperature: 1.050000 Total energy: -924.352645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.352645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.752645 (E_RNA) where: Base-Base interactions energy: -565.845 where: short stacking energy: -240.660 Base-Backbone interact. energy: -1.641 local terms energy: -254.266775 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -58.815 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -62.219 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -862.538636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.538636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.938636 (E_RNA) where: Base-Base interactions energy: -519.708 where: short stacking energy: -232.239 Base-Backbone interact. energy: -0.420 local terms energy: -239.810762 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: -102.600 (S_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: 103 Temperature: 1.150000 Total energy: -805.839327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.839327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.039327 (E_RNA) where: Base-Base interactions energy: -434.300 where: short stacking energy: -191.925 Base-Backbone interact. energy: -2.364 local terms energy: -241.374907 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -786.204605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.204605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.604605 (E_RNA) where: Base-Base interactions energy: -439.514 where: short stacking energy: -183.229 Base-Backbone interact. energy: -1.314 local terms energy: -224.776591 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: -120.600 (S_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: 103 Temperature: 1.250000 Total energy: -620.102726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.102726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.302726 (E_RNA) where: Base-Base interactions energy: -330.816 where: short stacking energy: -142.140 Base-Backbone interact. energy: -2.207 local terms energy: -195.279421 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: -91.800 (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: 103 Temperature: 1.300000 Total energy: -646.215818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.215818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.215818 (E_RNA) where: Base-Base interactions energy: -359.562 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.486 local terms energy: -196.167681 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: -90.000 (S_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: 103 Temperature: 1.350000 Total energy: -616.529667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.529667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.529667 (E_RNA) where: Base-Base interactions energy: -339.316 where: short stacking energy: -145.168 Base-Backbone interact. energy: -0.476 local terms energy: -168.737568 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1041.019542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.019542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.419542 (E_RNA) where: Base-Base interactions energy: -629.248 where: short stacking energy: -271.704 Base-Backbone interact. energy: -0.353 local terms energy: -299.818224 where: bonds (distance) C4'-P energy: -63.084 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -59.116 flat angles P-C4'-P energy: -42.045 tors. eta vs tors. theta energy: -78.231 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1030.974166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.974166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.574166 (E_RNA) where: Base-Base interactions energy: -625.793 where: short stacking energy: -277.550 Base-Backbone interact. energy: -0.506 local terms energy: -300.275117 where: bonds (distance) C4'-P energy: -61.454 bonds (distance) P-C4' energy: -53.182 flat angles C4'-P-C4' energy: -59.152 flat angles P-C4'-P energy: -43.200 tors. eta vs tors. theta energy: -83.287 Dist. restrs. and SS energy: -104.400 (S_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: 104 Temperature: 1.000000 Total energy: -970.853803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.853803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.053803 (E_RNA) where: Base-Base interactions energy: -569.167 where: short stacking energy: -254.065 Base-Backbone interact. energy: -0.659 local terms energy: -273.227943 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -60.397 flat angles P-C4'-P energy: -46.708 tors. eta vs tors. theta energy: -65.514 Dist. restrs. and SS energy: -127.800 (S_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: 104 Temperature: 1.050000 Total energy: -929.835237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.835237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.635237 (E_RNA) where: Base-Base interactions energy: -567.998 where: short stacking energy: -233.131 Base-Backbone interact. energy: -0.523 local terms energy: -255.114525 where: bonds (distance) C4'-P energy: -48.845 bonds (distance) P-C4' energy: -60.323 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -62.556 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -871.511409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.511409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.511409 (E_RNA) where: Base-Base interactions energy: -515.946 where: short stacking energy: -230.432 Base-Backbone interact. energy: 0.578 local terms energy: -248.143349 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -64.657 Dist. restrs. and SS energy: -108.000 (S_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: -824.042333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.042333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.042333 (E_RNA) where: Base-Base interactions energy: -466.298 where: short stacking energy: -200.149 Base-Backbone interact. energy: -3.056 local terms energy: -228.688431 where: bonds (distance) C4'-P energy: -44.909 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -827.137735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.137735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.337735 (E_RNA) where: Base-Base interactions energy: -471.476 where: short stacking energy: -182.137 Base-Backbone interact. energy: -1.147 local terms energy: -226.715354 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -51.562 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -654.748208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.748208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.148208 (E_RNA) where: Base-Base interactions energy: -365.609 where: short stacking energy: -142.886 Base-Backbone interact. energy: -0.612 local terms energy: -194.927705 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -665.611602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.611602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.211602 (E_RNA) where: Base-Base interactions energy: -366.931 where: short stacking energy: -152.243 Base-Backbone interact. energy: -1.125 local terms energy: -175.155251 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: -122.400 (S_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: 104 Temperature: 1.350000 Total energy: -579.394910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.394910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.994910 (E_RNA) where: Base-Base interactions energy: -310.604 where: short stacking energy: -145.046 Base-Backbone interact. energy: 0.405 local terms energy: -182.795577 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: -86.400 (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: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1047.938284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.938284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.338284 (E_RNA) where: Base-Base interactions energy: -637.584 where: short stacking energy: -281.765 Base-Backbone interact. energy: -0.404 local terms energy: -298.350557 where: bonds (distance) C4'-P energy: -58.511 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -63.618 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -83.384 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1002.782566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.782566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.782566 (E_RNA) where: Base-Base interactions energy: -606.697 where: short stacking energy: -253.924 Base-Backbone interact. energy: -1.313 local terms energy: -286.772791 where: bonds (distance) C4'-P energy: -52.526 bonds (distance) P-C4' energy: -57.852 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -42.435 tors. eta vs tors. theta energy: -75.482 Dist. restrs. and SS energy: -108.000 (S_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: 105 Temperature: 1.000000 Total energy: -949.592449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.592449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.192449 (E_RNA) where: Base-Base interactions energy: -561.104 where: short stacking energy: -239.167 Base-Backbone interact. energy: -0.198 local terms energy: -265.889654 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -38.334 tors. eta vs tors. theta energy: -65.125 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -907.144697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.144697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.144697 (E_RNA) where: Base-Base interactions energy: -536.484 where: short stacking energy: -244.028 Base-Backbone interact. energy: -0.612 local terms energy: -262.049174 where: bonds (distance) C4'-P energy: -53.938 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -55.747 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -67.979 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -922.172239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.172239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.972239 (E_RNA) where: Base-Base interactions energy: -572.834 where: short stacking energy: -244.473 Base-Backbone interact. energy: 0.460 local terms energy: -243.598423 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -69.469 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -835.344679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.344679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.344679 (E_RNA) where: Base-Base interactions energy: -479.865 where: short stacking energy: -188.071 Base-Backbone interact. energy: -1.126 local terms energy: -228.353857 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -57.610 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: -126.000 (S_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: -798.260386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.260386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.260386 (E_RNA) where: Base-Base interactions energy: -439.487 where: short stacking energy: -184.465 Base-Backbone interact. energy: -1.250 local terms energy: -231.523833 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -722.282708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.282708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.282708 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -171.540 Base-Backbone interact. energy: 2.936 local terms energy: -187.926801 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: -126.000 (S_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: 105 Temperature: 1.300000 Total energy: -589.243724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.243724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.643724 (E_RNA) where: Base-Base interactions energy: -319.770 where: short stacking energy: -152.855 Base-Backbone interact. energy: 0.741 local terms energy: -185.615438 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: -84.600 (S_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: 105 Temperature: 1.350000 Total energy: -606.322799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.322799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.122799 (E_RNA) where: Base-Base interactions energy: -315.066 where: short stacking energy: -149.135 Base-Backbone interact. energy: -0.857 local terms energy: -202.199839 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -50.654 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -28.991 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1019.757687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.757687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.957687 (E_RNA) where: Base-Base interactions energy: -619.250 where: short stacking energy: -264.664 Base-Backbone interact. energy: 0.222 local terms energy: -290.929922 where: bonds (distance) C4'-P energy: -61.340 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -62.114 flat angles P-C4'-P energy: -36.630 tors. eta vs tors. theta energy: -78.265 Dist. restrs. and SS energy: -109.800 (S_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: 106 Temperature: 0.950000 Total energy: -1028.014784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.014784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.614784 (E_RNA) where: Base-Base interactions energy: -607.214 where: short stacking energy: -261.693 Base-Backbone interact. energy: -0.292 local terms energy: -307.108876 where: bonds (distance) C4'-P energy: -55.929 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -66.323 flat angles P-C4'-P energy: -45.738 tors. eta vs tors. theta energy: -83.029 Dist. restrs. and SS energy: -113.400 (S_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: 106 Temperature: 1.000000 Total energy: -950.044820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.044820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.844820 (E_RNA) where: Base-Base interactions energy: -557.694 where: short stacking energy: -244.092 Base-Backbone interact. energy: -0.093 local terms energy: -268.058260 where: bonds (distance) C4'-P energy: -54.615 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -62.950 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -910.055767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.055767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.855767 (E_RNA) where: Base-Base interactions energy: -538.538 where: short stacking energy: -240.818 Base-Backbone interact. energy: -0.453 local terms energy: -264.865004 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -61.991 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -68.836 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -901.793069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.793069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.393069 (E_RNA) where: Base-Base interactions energy: -537.802 where: short stacking energy: -221.779 Base-Backbone interact. energy: 2.195 local terms energy: -261.785547 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -67.605 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -830.491800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.491800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.691800 (E_RNA) where: Base-Base interactions energy: -457.848 where: short stacking energy: -188.711 Base-Backbone interact. energy: 1.380 local terms energy: -246.223504 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -61.124 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -52.860 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -854.270781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.270781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.470781 (E_RNA) where: Base-Base interactions energy: -474.680 where: short stacking energy: -204.393 Base-Backbone interact. energy: -0.519 local terms energy: -251.271133 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -60.430 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -712.186374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.186374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.186374 (E_RNA) where: Base-Base interactions energy: -383.512 where: short stacking energy: -166.480 Base-Backbone interact. energy: -1.609 local terms energy: -201.064695 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -615.263660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.263660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.263660 (E_RNA) where: Base-Base interactions energy: -335.649 where: short stacking energy: -152.768 Base-Backbone interact. energy: -0.776 local terms energy: -197.838169 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -50.438 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -570.784873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.784873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.984873 (E_RNA) where: Base-Base interactions energy: -304.108 where: short stacking energy: -128.683 Base-Backbone interact. energy: -0.735 local terms energy: -174.142223 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: -91.800 (S_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: 107 Temperature: 0.900000 Total energy: -1023.801912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.801912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.401912 (E_RNA) where: Base-Base interactions energy: -628.698 where: short stacking energy: -272.375 Base-Backbone interact. energy: -1.121 local terms energy: -280.582830 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -55.692 flat angles C4'-P-C4' energy: -60.604 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -78.306 Dist. restrs. and SS energy: -113.400 (S_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: 107 Temperature: 0.950000 Total energy: -1037.652124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.652124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.252124 (E_RNA) where: Base-Base interactions energy: -632.951 where: short stacking energy: -280.727 Base-Backbone interact. energy: 1.457 local terms energy: -292.758439 where: bonds (distance) C4'-P energy: -55.092 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -60.430 flat angles P-C4'-P energy: -40.585 tors. eta vs tors. theta energy: -78.464 Dist. restrs. and SS energy: -113.400 (S_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: 107 Temperature: 1.000000 Total energy: -958.162146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.162146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.362146 (E_RNA) where: Base-Base interactions energy: -569.219 where: short stacking energy: -240.204 Base-Backbone interact. energy: -1.218 local terms energy: -268.925346 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -58.875 flat angles C4'-P-C4' energy: -60.882 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -59.882 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -919.774207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.774207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.774207 (E_RNA) where: Base-Base interactions energy: -545.165 where: short stacking energy: -238.129 Base-Backbone interact. energy: -0.374 local terms energy: -266.235399 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -70.504 Dist. restrs. and SS energy: -108.000 (S_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: 107 Temperature: 1.100000 Total energy: -886.201685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.201685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.601685 (E_RNA) where: Base-Base interactions energy: -546.945 where: short stacking energy: -237.275 Base-Backbone interact. energy: -0.576 local terms energy: -236.081012 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -62.251 Dist. restrs. and SS energy: -102.600 (S_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: 107 Temperature: 1.150000 Total energy: -847.209572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.209572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.409572 (E_RNA) where: Base-Base interactions energy: -479.243 where: short stacking energy: -204.123 Base-Backbone interact. energy: -0.591 local terms energy: -239.574904 where: bonds (distance) C4'-P energy: -51.121 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -54.278 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -782.556103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.556103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.756103 (E_RNA) where: Base-Base interactions energy: -436.911 where: short stacking energy: -184.792 Base-Backbone interact. energy: -1.157 local terms energy: -216.688045 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -50.825 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -737.473572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.473572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.473572 (E_RNA) where: Base-Base interactions energy: -413.155 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.316 local terms energy: -198.002811 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -581.607570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.607570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.007570 (E_RNA) where: Base-Base interactions energy: -294.972 where: short stacking energy: -145.350 Base-Backbone interact. energy: -1.236 local terms energy: -191.799602 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -550.007065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.007065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.807065 (E_RNA) where: Base-Base interactions energy: -280.625 where: short stacking energy: -127.121 Base-Backbone interact. energy: 1.077 local terms energy: -182.258743 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -50.227 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: -88.200 (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: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1043.373284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.373284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.773284 (E_RNA) where: Base-Base interactions energy: -639.828 where: short stacking energy: -283.101 Base-Backbone interact. energy: -0.193 local terms energy: -291.752747 where: bonds (distance) C4'-P energy: -60.409 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -82.779 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1018.344039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.344039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.344039 (E_RNA) where: Base-Base interactions energy: -631.369 where: short stacking energy: -296.278 Base-Backbone interact. energy: -0.126 local terms energy: -278.848552 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -81.677 Dist. restrs. and SS energy: -108.000 (S_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: 108 Temperature: 1.000000 Total energy: -961.327337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.327337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.527337 (E_RNA) where: Base-Base interactions energy: -578.237 where: short stacking energy: -236.812 Base-Backbone interact. energy: 2.099 local terms energy: -257.388970 where: bonds (distance) C4'-P energy: -61.561 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -66.785 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -907.247165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.247165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.047165 (E_RNA) where: Base-Base interactions energy: -521.911 where: short stacking energy: -235.558 Base-Backbone interact. energy: -0.293 local terms energy: -278.842358 where: bonds (distance) C4'-P energy: -58.702 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -55.114 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -873.181121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.181121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.381121 (E_RNA) where: Base-Base interactions energy: -505.154 where: short stacking energy: -213.679 Base-Backbone interact. energy: -0.675 local terms energy: -239.552560 where: bonds (distance) C4'-P energy: -51.239 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: -127.800 (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: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -842.962686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.962686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.762686 (E_RNA) where: Base-Base interactions energy: -500.662 where: short stacking energy: -201.169 Base-Backbone interact. energy: -0.841 local terms energy: -235.259840 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -57.112 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -778.014414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.014414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.614414 (E_RNA) where: Base-Base interactions energy: -444.224 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.916 local terms energy: -210.474413 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -56.178 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -710.849675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.849675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.849675 (E_RNA) where: Base-Base interactions energy: -402.413 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.809 local terms energy: -190.627218 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -56.768 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -603.487250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.487250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.687250 (E_RNA) where: Base-Base interactions energy: -310.883 where: short stacking energy: -129.180 Base-Backbone interact. energy: -1.692 local terms energy: -199.112152 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -559.379144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.379144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.779144 (E_RNA) where: Base-Base interactions energy: -280.851 where: short stacking energy: -126.517 Base-Backbone interact. energy: -0.663 local terms energy: -184.265454 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: -93.600 (S_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: -1039.047115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.047115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.447115 (E_RNA) where: Base-Base interactions energy: -623.986 where: short stacking energy: -285.876 Base-Backbone interact. energy: -1.187 local terms energy: -302.274543 where: bonds (distance) C4'-P energy: -54.968 bonds (distance) P-C4' energy: -56.332 flat angles C4'-P-C4' energy: -65.305 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -87.680 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1013.284788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.284788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.284788 (E_RNA) where: Base-Base interactions energy: -613.219 where: short stacking energy: -274.437 Base-Backbone interact. energy: -0.374 local terms energy: -291.691884 where: bonds (distance) C4'-P energy: -49.467 bonds (distance) P-C4' energy: -57.004 flat angles C4'-P-C4' energy: -58.550 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -81.269 Dist. restrs. and SS energy: -108.000 (S_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: 109 Temperature: 1.000000 Total energy: -978.746811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.746811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.746811 (E_RNA) where: Base-Base interactions energy: -599.734 where: short stacking energy: -263.219 Base-Backbone interact. energy: 3.232 local terms energy: -265.244881 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -62.473 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -64.660 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -911.702762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.702762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.702762 (E_RNA) where: Base-Base interactions energy: -535.355 where: short stacking energy: -236.756 Base-Backbone interact. energy: -1.131 local terms energy: -267.216936 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -76.740 Dist. restrs. and SS energy: -108.000 (S_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: 109 Temperature: 1.100000 Total energy: -837.195983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.195983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.195983 (E_RNA) where: Base-Base interactions energy: -485.671 where: short stacking energy: -213.361 Base-Backbone interact. energy: -0.644 local terms energy: -224.880625 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -46.696 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -805.886320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.886320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.686320 (E_RNA) where: Base-Base interactions energy: -474.326 where: short stacking energy: -200.112 Base-Backbone interact. energy: 0.010 local terms energy: -225.370377 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -773.975617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.975617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.175617 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -183.222 Base-Backbone interact. energy: 0.181 local terms energy: -212.673571 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -49.503 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -731.222596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.222596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.822596 (E_RNA) where: Base-Base interactions energy: -395.056 where: short stacking energy: -185.398 Base-Backbone interact. energy: -0.830 local terms energy: -212.936494 where: bonds (distance) C4'-P energy: -52.119 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -599.878516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.878516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.878516 (E_RNA) where: Base-Base interactions energy: -304.593 where: short stacking energy: -128.400 Base-Backbone interact. energy: 2.409 local terms energy: -207.694430 where: bonds (distance) C4'-P energy: -41.415 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -54.741 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -571.869371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.869371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.269371 (E_RNA) where: Base-Base interactions energy: -315.104 where: short stacking energy: -147.884 Base-Backbone interact. energy: 0.059 local terms energy: -163.224604 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: -93.600 (S_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: 110 Temperature: 0.900000 Total energy: -1049.559991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.559991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.959991 (E_RNA) where: Base-Base interactions energy: -640.467 where: short stacking energy: -274.265 Base-Backbone interact. energy: -0.395 local terms energy: -297.098597 where: bonds (distance) C4'-P energy: -50.235 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -67.794 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -85.270 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1012.339268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.339268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.739268 (E_RNA) where: Base-Base interactions energy: -621.643 where: short stacking energy: -272.863 Base-Backbone interact. energy: -1.268 local terms energy: -277.828741 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -63.588 flat angles P-C4'-P energy: -41.816 tors. eta vs tors. theta energy: -74.156 Dist. restrs. and SS energy: -111.600 (S_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: 110 Temperature: 1.000000 Total energy: -980.571122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.571122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.771122 (E_RNA) where: Base-Base interactions energy: -599.982 where: short stacking energy: -253.278 Base-Backbone interact. energy: -0.934 local terms energy: -251.855239 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -55.945 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -61.418 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -943.337333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.337333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.137333 (E_RNA) where: Base-Base interactions energy: -573.445 where: short stacking energy: -263.898 Base-Backbone interact. energy: -0.160 local terms energy: -263.533160 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -53.911 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -72.988 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -880.047017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.047017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.847017 (E_RNA) where: Base-Base interactions energy: -540.891 where: short stacking energy: -204.604 Base-Backbone interact. energy: 0.316 local terms energy: -224.271544 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: -115.200 (S_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: 110 Temperature: 1.150000 Total energy: -841.124969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.124969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.524969 (E_RNA) where: Base-Base interactions energy: -461.907 where: short stacking energy: -208.165 Base-Backbone interact. energy: -1.317 local terms energy: -248.300688 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -57.138 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -58.908 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -771.173890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.173890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.173890 (E_RNA) where: Base-Base interactions energy: -422.019 where: short stacking energy: -177.593 Base-Backbone interact. energy: 0.394 local terms energy: -223.548197 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -51.127 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -729.672209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.672209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.672209 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -177.843 Base-Backbone interact. energy: -1.007 local terms energy: -188.248261 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -52.753 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -625.810491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.810491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.010491 (E_RNA) where: Base-Base interactions energy: -335.466 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.637 local terms energy: -197.907605 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -608.313097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.313097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.313097 (E_RNA) where: Base-Base interactions energy: -333.193 where: short stacking energy: -132.498 Base-Backbone interact. energy: 3.824 local terms energy: -188.944959 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: -90.000 (S_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: 111 Temperature: 0.900000 Total energy: -1049.479124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.479124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.879124 (E_RNA) where: Base-Base interactions energy: -646.921 where: short stacking energy: -297.968 Base-Backbone interact. energy: -0.370 local terms energy: -290.587891 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -60.252 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -83.292 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -993.616850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.616850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.816850 (E_RNA) where: Base-Base interactions energy: -609.139 where: short stacking energy: -278.365 Base-Backbone interact. energy: -1.086 local terms energy: -273.591488 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -58.706 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -81.097 Dist. restrs. and SS energy: -109.800 (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: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -951.461323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.461323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.461323 (E_RNA) where: Base-Base interactions energy: -563.576 where: short stacking energy: -226.280 Base-Backbone interact. energy: -0.558 local terms energy: -261.327302 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -59.410 flat angles P-C4'-P energy: -43.802 tors. eta vs tors. theta energy: -55.909 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -914.760753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.760753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.360753 (E_RNA) where: Base-Base interactions energy: -553.291 where: short stacking energy: -233.753 Base-Backbone interact. energy: -1.261 local terms energy: -246.808915 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -53.612 flat angles C4'-P-C4' energy: -56.792 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -890.622987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.622987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.622987 (E_RNA) where: Base-Base interactions energy: -531.315 where: short stacking energy: -246.374 Base-Backbone interact. energy: -0.154 local terms energy: -260.153397 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -49.075 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -65.387 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -801.282315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.282315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.482315 (E_RNA) where: Base-Base interactions energy: -425.467 where: short stacking energy: -188.746 Base-Backbone interact. energy: 0.555 local terms energy: -248.569750 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -751.996270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.996270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.396270 (E_RNA) where: Base-Base interactions energy: -411.743 where: short stacking energy: -181.382 Base-Backbone interact. energy: 0.470 local terms energy: -211.123563 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -735.798437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.798437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.598437 (E_RNA) where: Base-Base interactions energy: -398.112 where: short stacking energy: -146.055 Base-Backbone interact. energy: -1.380 local terms energy: -212.105739 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -30.752 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -604.843465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.843465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.243465 (E_RNA) where: Base-Base interactions energy: -310.489 where: short stacking energy: -137.162 Base-Backbone interact. energy: -0.796 local terms energy: -199.957668 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -34.002 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: -93.600 (S_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: 111 Temperature: 1.350000 Total energy: -571.026739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.026739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.026739 (E_RNA) where: Base-Base interactions energy: -311.012 where: short stacking energy: -143.121 Base-Backbone interact. energy: -0.910 local terms energy: -169.104057 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: -90.000 (S_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: 112 Temperature: 0.900000 Total energy: -1042.242838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.242838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.242838 (E_RNA) where: Base-Base interactions energy: -642.434 where: short stacking energy: -278.711 Base-Backbone interact. energy: -0.709 local terms energy: -291.099910 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -56.999 flat angles C4'-P-C4' energy: -64.329 flat angles P-C4'-P energy: -46.909 tors. eta vs tors. theta energy: -78.677 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -997.591205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.591205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.591205 (E_RNA) where: Base-Base interactions energy: -605.919 where: short stacking energy: -263.345 Base-Backbone interact. energy: -1.116 local terms energy: -282.556128 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -51.863 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -74.264 Dist. restrs. and SS energy: -108.000 (S_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: 112 Temperature: 1.000000 Total energy: -967.475220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.475220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.675220 (E_RNA) where: Base-Base interactions energy: -580.752 where: short stacking energy: -244.610 Base-Backbone interact. energy: -0.985 local terms energy: -257.938168 where: bonds (distance) C4'-P energy: -55.304 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -65.978 Dist. restrs. and SS energy: -127.800 (S_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: 112 Temperature: 1.050000 Total energy: -952.091617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.091617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.291617 (E_RNA) where: Base-Base interactions energy: -593.626 where: short stacking energy: -225.709 Base-Backbone interact. energy: 2.262 local terms energy: -250.928227 where: bonds (distance) C4'-P energy: -49.387 bonds (distance) P-C4' energy: -57.105 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -55.227 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -891.311304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.311304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.111304 (E_RNA) where: Base-Base interactions energy: -530.726 where: short stacking energy: -236.014 Base-Backbone interact. energy: -1.345 local terms energy: -253.040841 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -58.551 flat angles C4'-P-C4' energy: -46.659 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -64.748 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -795.475062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.475062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.675062 (E_RNA) where: Base-Base interactions energy: -437.026 where: short stacking energy: -200.159 Base-Backbone interact. energy: -0.211 local terms energy: -230.438722 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -762.886895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.886895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.286895 (E_RNA) where: Base-Base interactions energy: -419.802 where: short stacking energy: -174.812 Base-Backbone interact. energy: 1.881 local terms energy: -215.365687 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -731.327049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.327049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.927049 (E_RNA) where: Base-Base interactions energy: -404.353 where: short stacking energy: -170.461 Base-Backbone interact. energy: -2.251 local terms energy: -202.323082 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -581.906091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.506091 (E_RNA) where: Base-Base interactions energy: -305.375 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.885 local terms energy: -189.246099 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -554.867314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.867314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.267314 (E_RNA) where: Base-Base interactions energy: -281.325 where: short stacking energy: -124.191 Base-Backbone interact. energy: -1.048 local terms energy: -178.894466 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -18.472 Dist. restrs. and SS energy: -93.600 (S_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: 113 Temperature: 0.900000 Total energy: -1055.651111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.651111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.651111 (E_RNA) where: Base-Base interactions energy: -644.078 where: short stacking energy: -284.547 Base-Backbone interact. energy: -0.604 local terms energy: -302.969400 where: bonds (distance) C4'-P energy: -55.347 bonds (distance) P-C4' energy: -62.377 flat angles C4'-P-C4' energy: -58.394 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -87.024 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1009.415977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.415977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.815977 (E_RNA) where: Base-Base interactions energy: -613.628 where: short stacking energy: -280.939 Base-Backbone interact. energy: -0.101 local terms energy: -284.086506 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -41.729 tors. eta vs tors. theta energy: -79.675 Dist. restrs. and SS energy: -111.600 (S_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: 113 Temperature: 1.000000 Total energy: -948.002270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.002270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.202270 (E_RNA) where: Base-Base interactions energy: -565.302 where: short stacking energy: -243.024 Base-Backbone interact. energy: -0.727 local terms energy: -254.172704 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -53.426 flat angles C4'-P-C4' energy: -63.102 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -57.952 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -902.309802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.309802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.109802 (E_RNA) where: Base-Base interactions energy: -536.471 where: short stacking energy: -228.849 Base-Backbone interact. energy: -0.691 local terms energy: -258.947776 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -58.356 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -67.877 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -942.015934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.015934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.615934 (E_RNA) where: Base-Base interactions energy: -587.176 where: short stacking energy: -230.462 Base-Backbone interact. energy: -1.138 local terms energy: -240.302042 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -53.437 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -59.643 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -790.317483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.317483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.717483 (E_RNA) where: Base-Base interactions energy: -451.014 where: short stacking energy: -183.893 Base-Backbone interact. energy: 2.319 local terms energy: -212.023125 where: bonds (distance) C4'-P energy: -55.930 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -780.470206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.470206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.670206 (E_RNA) where: Base-Base interactions energy: -424.545 where: short stacking energy: -181.366 Base-Backbone interact. energy: -0.499 local terms energy: -227.626064 where: bonds (distance) C4'-P energy: -53.723 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -729.207987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.207987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.407987 (E_RNA) where: Base-Base interactions energy: -416.869 where: short stacking energy: -174.850 Base-Backbone interact. energy: -1.817 local terms energy: -182.722057 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: -127.800 (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: 113 Temperature: 1.300000 Total energy: -599.340501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.340501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.340501 (E_RNA) where: Base-Base interactions energy: -319.779 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.686 local terms energy: -188.875793 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -51.730 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -574.998484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.998484 (E_RNA) where: Base-Base interactions energy: -296.325 where: short stacking energy: -135.339 Base-Backbone interact. energy: -1.663 local terms energy: -187.010918 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -29.091 tors. eta vs tors. theta energy: -26.944 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1034.624683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.624683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.024683 (E_RNA) where: Base-Base interactions energy: -633.649 where: short stacking energy: -287.527 Base-Backbone interact. energy: -0.493 local terms energy: -288.883375 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -84.295 Dist. restrs. and SS energy: -111.600 (S_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: 114 Temperature: 0.950000 Total energy: -1013.044686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.044686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.044686 (E_RNA) where: Base-Base interactions energy: -614.426 where: short stacking energy: -273.687 Base-Backbone interact. energy: -0.487 local terms energy: -290.131738 where: bonds (distance) C4'-P energy: -52.418 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -58.470 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -86.407 Dist. restrs. and SS energy: -108.000 (S_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: 114 Temperature: 1.000000 Total energy: -951.781842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.781842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.981842 (E_RNA) where: Base-Base interactions energy: -569.647 where: short stacking energy: -243.746 Base-Backbone interact. energy: -1.219 local terms energy: -253.115047 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -63.613 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -60.386 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -925.820503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.820503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.820503 (E_RNA) where: Base-Base interactions energy: -554.057 where: short stacking energy: -250.822 Base-Backbone interact. energy: -0.597 local terms energy: -263.167324 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -37.490 tors. eta vs tors. theta energy: -75.014 Dist. restrs. and SS energy: -108.000 (S_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: 114 Temperature: 1.100000 Total energy: -937.653361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.653361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.453361 (E_RNA) where: Base-Base interactions energy: -590.927 where: short stacking energy: -241.305 Base-Backbone interact. energy: -0.728 local terms energy: -230.798290 where: bonds (distance) C4'-P energy: -51.989 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -55.468 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -793.166478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.166478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.166478 (E_RNA) where: Base-Base interactions energy: -440.530 where: short stacking energy: -191.857 Base-Backbone interact. energy: -1.094 local terms energy: -225.542654 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -774.120113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.120113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.120113 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.645 local terms energy: -225.675631 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -763.686932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.686932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.486932 (E_RNA) where: Base-Base interactions energy: -427.220 where: short stacking energy: -163.821 Base-Backbone interact. energy: -3.196 local terms energy: -209.071069 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -583.651225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.651225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.051225 (E_RNA) where: Base-Base interactions energy: -304.255 where: short stacking energy: -134.049 Base-Backbone interact. energy: 0.771 local terms energy: -186.567850 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: -93.600 (S_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: -560.300206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.300206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.100206 (E_RNA) where: Base-Base interactions energy: -289.834 where: short stacking energy: -130.609 Base-Backbone interact. energy: -0.005 local terms energy: -182.261136 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -18.050 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1034.279665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.279665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.679665 (E_RNA) where: Base-Base interactions energy: -627.140 where: short stacking energy: -277.448 Base-Backbone interact. energy: -0.243 local terms energy: -295.296471 where: bonds (distance) C4'-P energy: -48.855 bonds (distance) P-C4' energy: -65.849 flat angles C4'-P-C4' energy: -64.120 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -77.774 Dist. restrs. and SS energy: -111.600 (S_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: 115 Temperature: 0.950000 Total energy: -990.461591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.461591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.661591 (E_RNA) where: Base-Base interactions energy: -573.703 where: short stacking energy: -252.470 Base-Backbone interact. energy: 1.368 local terms energy: -290.326833 where: bonds (distance) C4'-P energy: -55.052 bonds (distance) P-C4' energy: -58.374 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -49.192 tors. eta vs tors. theta energy: -67.868 Dist. restrs. and SS energy: -127.800 (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: 115 Temperature: 1.000000 Total energy: -1001.376462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.376462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.776462 (E_RNA) where: Base-Base interactions energy: -598.795 where: short stacking energy: -280.210 Base-Backbone interact. energy: -0.196 local terms energy: -290.785388 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -55.233 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -83.680 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -918.340949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.340949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.340949 (E_RNA) where: Base-Base interactions energy: -538.193 where: short stacking energy: -233.755 Base-Backbone interact. energy: -0.301 local terms energy: -271.847144 where: bonds (distance) C4'-P energy: -54.976 bonds (distance) P-C4' energy: -61.650 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -72.849 Dist. restrs. and SS energy: -108.000 (S_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: 115 Temperature: 1.100000 Total energy: -921.711306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.711306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.511306 (E_RNA) where: Base-Base interactions energy: -567.970 where: short stacking energy: -232.470 Base-Backbone interact. energy: -1.419 local terms energy: -237.121587 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -55.047 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -57.272 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -796.749377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.749377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.949377 (E_RNA) where: Base-Base interactions energy: -431.411 where: short stacking energy: -183.089 Base-Backbone interact. energy: 0.338 local terms energy: -237.876543 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -765.330343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.330343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.730343 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -174.198 Base-Backbone interact. energy: -0.157 local terms energy: -205.832881 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -756.405974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.405974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.205974 (E_RNA) where: Base-Base interactions energy: -432.670 where: short stacking energy: -179.980 Base-Backbone interact. energy: -0.375 local terms energy: -199.161216 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: -124.200 (S_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: -645.516490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.516490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.916490 (E_RNA) where: Base-Base interactions energy: -342.667 where: short stacking energy: -154.191 Base-Backbone interact. energy: 0.035 local terms energy: -209.283681 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: -93.600 (S_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: -599.779431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.779431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.779431 (E_RNA) where: Base-Base interactions energy: -306.873 where: short stacking energy: -134.200 Base-Backbone interact. energy: 0.071 local terms energy: -202.977214 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -56.486 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1017.047303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.047303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.247303 (E_RNA) where: Base-Base interactions energy: -621.754 where: short stacking energy: -272.890 Base-Backbone interact. energy: -0.705 local terms energy: -284.787847 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -63.772 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -82.203 Dist. restrs. and SS energy: -109.800 (S_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: 116 Temperature: 0.950000 Total energy: -1015.110269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.110269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.510269 (E_RNA) where: Base-Base interactions energy: -608.981 where: short stacking energy: -255.803 Base-Backbone interact. energy: -0.378 local terms energy: -276.151224 where: bonds (distance) C4'-P energy: -52.960 bonds (distance) P-C4' energy: -59.112 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -44.937 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1007.571515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.571515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.771515 (E_RNA) where: Base-Base interactions energy: -607.822 where: short stacking energy: -274.444 Base-Backbone interact. energy: 0.109 local terms energy: -290.058263 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -56.256 flat angles C4'-P-C4' energy: -61.281 flat angles P-C4'-P energy: -50.622 tors. eta vs tors. theta energy: -80.245 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -921.583285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.583285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.383285 (E_RNA) where: Base-Base interactions energy: -535.089 where: short stacking energy: -247.359 Base-Backbone interact. energy: -0.314 local terms energy: -279.980778 where: bonds (distance) C4'-P energy: -50.263 bonds (distance) P-C4' energy: -58.751 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -69.505 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -931.886770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.886770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.686770 (E_RNA) where: Base-Base interactions energy: -586.819 where: short stacking energy: -227.534 Base-Backbone interact. energy: -1.275 local terms energy: -228.593325 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -54.774 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -807.029948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.029948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.229948 (E_RNA) where: Base-Base interactions energy: -457.689 where: short stacking energy: -193.536 Base-Backbone interact. energy: 2.337 local terms energy: -223.878649 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -53.469 flat angles C4'-P-C4' energy: -53.218 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -40.177 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -802.067707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.067707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.267707 (E_RNA) where: Base-Base interactions energy: -442.367 where: short stacking energy: -194.006 Base-Backbone interact. energy: -0.249 local terms energy: -231.650937 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -57.755 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -757.556049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.556049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.356049 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -177.444 Base-Backbone interact. energy: -1.104 local terms energy: -209.717137 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: -124.200 (S_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: -646.774002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.774002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.374002 (E_RNA) where: Base-Base interactions energy: -355.406 where: short stacking energy: -143.853 Base-Backbone interact. energy: 3.234 local terms energy: -208.201617 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: -86.400 (S_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: -607.117043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.117043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.517043 (E_RNA) where: Base-Base interactions energy: -335.413 where: short stacking energy: -147.840 Base-Backbone interact. energy: 0.242 local terms energy: -178.345501 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -36.803 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1029.328377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.328377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.928377 (E_RNA) where: Base-Base interactions energy: -623.597 where: short stacking energy: -278.554 Base-Backbone interact. energy: -0.863 local terms energy: -291.468199 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -53.971 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -44.018 tors. eta vs tors. theta energy: -78.768 Dist. restrs. and SS energy: -113.400 (S_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: 117 Temperature: 0.950000 Total energy: -995.759540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.759540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.959540 (E_RNA) where: Base-Base interactions energy: -600.692 where: short stacking energy: -247.702 Base-Backbone interact. energy: -2.266 local terms energy: -265.001302 where: bonds (distance) C4'-P energy: -54.042 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -56.620 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -64.852 Dist. restrs. and SS energy: -127.800 (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: 117 Temperature: 1.000000 Total energy: -998.118917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.118917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.318917 (E_RNA) where: Base-Base interactions energy: -623.356 where: short stacking energy: -270.117 Base-Backbone interact. energy: 1.365 local terms energy: -266.327300 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -88.390 Dist. restrs. and SS energy: -109.800 (S_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: 117 Temperature: 1.050000 Total energy: -979.377144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.377144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.177144 (E_RNA) where: Base-Base interactions energy: -620.139 where: short stacking energy: -246.247 Base-Backbone interact. energy: -1.490 local terms energy: -242.547795 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -54.104 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -63.679 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -891.844165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.844165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.644165 (E_RNA) where: Base-Base interactions energy: -533.120 where: short stacking energy: -229.764 Base-Backbone interact. energy: 0.208 local terms energy: -252.732433 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -63.908 Dist. restrs. and SS energy: -106.200 (S_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: 117 Temperature: 1.150000 Total energy: -794.816196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.816196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.616196 (E_RNA) where: Base-Base interactions energy: -437.185 where: short stacking energy: -188.532 Base-Backbone interact. energy: -0.509 local terms energy: -232.921973 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -56.437 flat angles C4'-P-C4' energy: -55.941 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -805.517628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.517628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.917628 (E_RNA) where: Base-Base interactions energy: -453.858 where: short stacking energy: -194.976 Base-Backbone interact. energy: -1.045 local terms energy: -221.014886 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -746.081477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.081477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.281477 (E_RNA) where: Base-Base interactions energy: -398.035 where: short stacking energy: -154.927 Base-Backbone interact. energy: -2.540 local terms energy: -217.706594 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: -127.800 (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: 117 Temperature: 1.300000 Total energy: -600.137488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.137488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.337488 (E_RNA) where: Base-Base interactions energy: -307.212 where: short stacking energy: -155.109 Base-Backbone interact. energy: 0.795 local terms energy: -201.920467 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -585.286041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.286041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.286041 (E_RNA) where: Base-Base interactions energy: -290.633 where: short stacking energy: -123.796 Base-Backbone interact. energy: -0.462 local terms energy: -204.191128 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -50.107 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1040.660248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.660248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.060248 (E_RNA) where: Base-Base interactions energy: -649.846 where: short stacking energy: -289.021 Base-Backbone interact. energy: -0.457 local terms energy: -278.757216 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -53.558 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -79.130 Dist. restrs. and SS energy: -111.600 (S_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: 118 Temperature: 0.950000 Total energy: -989.570968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.570968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.570968 (E_RNA) where: Base-Base interactions energy: -597.512 where: short stacking energy: -258.453 Base-Backbone interact. energy: 0.187 local terms energy: -266.245446 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -58.451 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -66.363 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -998.138057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.138057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.138057 (E_RNA) where: Base-Base interactions energy: -603.031 where: short stacking energy: -282.924 Base-Backbone interact. energy: -0.627 local terms energy: -286.480775 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -42.972 tors. eta vs tors. theta energy: -84.367 Dist. restrs. and SS energy: -108.000 (S_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: 118 Temperature: 1.050000 Total energy: -965.350841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.350841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.150841 (E_RNA) where: Base-Base interactions energy: -600.039 where: short stacking energy: -260.847 Base-Backbone interact. energy: 0.414 local terms energy: -250.525994 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -42.381 tors. eta vs tors. theta energy: -59.861 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -873.800723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.800723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.800723 (E_RNA) where: Base-Base interactions energy: -524.074 where: short stacking energy: -227.393 Base-Backbone interact. energy: -1.208 local terms energy: -240.518076 where: bonds (distance) C4'-P energy: -57.801 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -57.725 Dist. restrs. and SS energy: -108.000 (S_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: 118 Temperature: 1.150000 Total energy: -814.778546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.778546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.978546 (E_RNA) where: Base-Base interactions energy: -455.777 where: short stacking energy: -187.785 Base-Backbone interact. energy: 0.747 local terms energy: -231.948206 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -57.393 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -796.316286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.316286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.916286 (E_RNA) where: Base-Base interactions energy: -452.913 where: short stacking energy: -185.093 Base-Backbone interact. energy: 0.037 local terms energy: -221.040216 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: -122.400 (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: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -759.854413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.854413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.254413 (E_RNA) where: Base-Base interactions energy: -399.080 where: short stacking energy: -165.796 Base-Backbone interact. energy: 0.380 local terms energy: -231.554135 where: bonds (distance) C4'-P energy: -51.371 bonds (distance) P-C4' energy: -58.706 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: -129.600 (S_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: -603.356022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.356022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.556022 (E_RNA) where: Base-Base interactions energy: -325.371 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.097 local terms energy: -186.087358 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -556.580611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.580611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.580611 (E_RNA) where: Base-Base interactions energy: -308.665 where: short stacking energy: -136.259 Base-Backbone interact. energy: -1.288 local terms energy: -156.627470 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -17.786 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1048.878315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.878315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.278315 (E_RNA) where: Base-Base interactions energy: -646.434 where: short stacking energy: -290.467 Base-Backbone interact. energy: 0.940 local terms energy: -291.784185 where: bonds (distance) C4'-P energy: -55.490 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -85.010 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -979.823995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.823995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.023995 (E_RNA) where: Base-Base interactions energy: -596.937 where: short stacking energy: -241.557 Base-Backbone interact. energy: -2.565 local terms energy: -252.522957 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -60.742 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -55.569 Dist. restrs. and SS energy: -127.800 (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: 119 Temperature: 1.000000 Total energy: -1014.329692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.329692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.929692 (E_RNA) where: Base-Base interactions energy: -622.473 where: short stacking energy: -268.500 Base-Backbone interact. energy: -0.221 local terms energy: -278.235516 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -81.874 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -970.984184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.984184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.784184 (E_RNA) where: Base-Base interactions energy: -598.271 where: short stacking energy: -238.869 Base-Backbone interact. energy: -1.718 local terms energy: -255.796020 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -59.277 flat angles C4'-P-C4' energy: -58.647 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -885.824087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.824087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.824087 (E_RNA) where: Base-Base interactions energy: -548.254 where: short stacking energy: -258.628 Base-Backbone interact. energy: -1.770 local terms energy: -227.800004 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -74.396 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -818.177876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.177876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.777876 (E_RNA) where: Base-Base interactions energy: -468.223 where: short stacking energy: -204.099 Base-Backbone interact. energy: -2.409 local terms energy: -225.145324 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -792.066513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.066513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.466513 (E_RNA) where: Base-Base interactions energy: -439.658 where: short stacking energy: -193.262 Base-Backbone interact. energy: -1.669 local terms energy: -221.139328 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -758.495956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.495956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.495956 (E_RNA) where: Base-Base interactions energy: -409.787 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.535 local terms energy: -222.174125 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -41.003 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -609.183134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.183134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.183134 (E_RNA) where: Base-Base interactions energy: -320.495 where: short stacking energy: -151.118 Base-Backbone interact. energy: -1.401 local terms energy: -197.286235 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: -90.000 (S_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: 119 Temperature: 1.350000 Total energy: -571.236122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.236122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.636122 (E_RNA) where: Base-Base interactions energy: -293.763 where: short stacking energy: -135.545 Base-Backbone interact. energy: -0.558 local terms energy: -183.314770 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1048.582236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.582236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.782236 (E_RNA) where: Base-Base interactions energy: -635.800 where: short stacking energy: -272.427 Base-Backbone interact. energy: -0.278 local terms energy: -302.703854 where: bonds (distance) C4'-P energy: -57.897 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -65.091 flat angles P-C4'-P energy: -39.996 tors. eta vs tors. theta energy: -83.786 Dist. restrs. and SS energy: -109.800 (S_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: 120 Temperature: 0.950000 Total energy: -976.305427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.305427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.705427 (E_RNA) where: Base-Base interactions energy: -576.955 where: short stacking energy: -244.705 Base-Backbone interact. energy: -0.932 local terms energy: -268.818902 where: bonds (distance) C4'-P energy: -55.185 bonds (distance) P-C4' energy: -56.812 flat angles C4'-P-C4' energy: -58.706 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -64.666 Dist. restrs. and SS energy: -129.600 (S_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: 120 Temperature: 1.000000 Total energy: -980.427892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.427892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.427892 (E_RNA) where: Base-Base interactions energy: -605.004 where: short stacking energy: -245.462 Base-Backbone interact. energy: 0.235 local terms energy: -258.659831 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -40.830 tors. eta vs tors. theta energy: -62.804 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -965.158980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.158980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.158980 (E_RNA) where: Base-Base interactions energy: -585.625 where: short stacking energy: -253.959 Base-Backbone interact. energy: -0.421 local terms energy: -271.113284 where: bonds (distance) C4'-P energy: -51.832 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -59.103 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -80.434 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -907.928258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.928258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.928258 (E_RNA) where: Base-Base interactions energy: -540.366 where: short stacking energy: -242.581 Base-Backbone interact. energy: -0.637 local terms energy: -258.924929 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -70.464 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -827.985264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.985264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.385264 (E_RNA) where: Base-Base interactions energy: -463.627 where: short stacking energy: -208.269 Base-Backbone interact. energy: -0.061 local terms energy: -234.697529 where: bonds (distance) C4'-P energy: -55.193 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -56.826 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -788.095471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.095471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.295471 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -191.310 Base-Backbone interact. energy: -2.143 local terms energy: -222.408398 where: bonds (distance) C4'-P energy: -51.785 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -746.694942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.694942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.094942 (E_RNA) where: Base-Base interactions energy: -410.589 where: short stacking energy: -181.874 Base-Backbone interact. energy: -0.370 local terms energy: -206.135605 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: -129.600 (S_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: 120 Temperature: 1.300000 Total energy: -570.377713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.377713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.777713 (E_RNA) where: Base-Base interactions energy: -287.645 where: short stacking energy: -135.357 Base-Backbone interact. energy: -0.620 local terms energy: -188.512302 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -57.375 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: -93.600 (S_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: 120 Temperature: 1.350000 Total energy: -560.651255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.651255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.451255 (E_RNA) where: Base-Base interactions energy: -286.133 where: short stacking energy: -121.001 Base-Backbone interact. energy: 1.450 local terms energy: -187.768478 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -9.786 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1042.308095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.308095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.708095 (E_RNA) where: Base-Base interactions energy: -642.921 where: short stacking energy: -277.197 Base-Backbone interact. energy: -0.905 local terms energy: -286.882278 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -53.985 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -77.164 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1003.358409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.358409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.158409 (E_RNA) where: Base-Base interactions energy: -609.110 where: short stacking energy: -258.229 Base-Backbone interact. energy: 0.780 local terms energy: -279.828330 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -58.046 flat angles C4'-P-C4' energy: -62.712 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -64.397 Dist. restrs. and SS energy: -115.200 (S_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: 121 Temperature: 1.000000 Total energy: -975.644958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.644958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.444958 (E_RNA) where: Base-Base interactions energy: -574.783 where: short stacking energy: -255.025 Base-Backbone interact. energy: -1.312 local terms energy: -275.349864 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -59.000 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -41.900 tors. eta vs tors. theta energy: -68.012 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -960.153141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.153141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.953141 (E_RNA) where: Base-Base interactions energy: -585.527 where: short stacking energy: -241.452 Base-Backbone interact. energy: -0.312 local terms energy: -268.114441 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -56.888 flat angles P-C4'-P energy: -35.332 tors. eta vs tors. theta energy: -71.708 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -891.513147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.513147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.513147 (E_RNA) where: Base-Base interactions energy: -531.690 where: short stacking energy: -243.767 Base-Backbone interact. energy: -1.034 local terms energy: -250.788543 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -833.859937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.859937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.059937 (E_RNA) where: Base-Base interactions energy: -468.766 where: short stacking energy: -223.222 Base-Backbone interact. energy: -0.644 local terms energy: -236.649822 where: bonds (distance) C4'-P energy: -37.541 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -50.456 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -65.313 Dist. restrs. and SS energy: -127.800 (S_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: -784.363298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.363298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.363298 (E_RNA) where: Base-Base interactions energy: -452.929 where: short stacking energy: -196.208 Base-Backbone interact. energy: 5.319 local terms energy: -210.752485 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -45.615 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -746.810681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.810681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.210681 (E_RNA) where: Base-Base interactions energy: -412.480 where: short stacking energy: -168.697 Base-Backbone interact. energy: -0.630 local terms energy: -204.100200 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: -129.600 (S_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: 121 Temperature: 1.300000 Total energy: -608.917756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.917756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.117756 (E_RNA) where: Base-Base interactions energy: -317.240 where: short stacking energy: -146.832 Base-Backbone interact. energy: -2.092 local terms energy: -197.785449 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -53.358 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -610.460039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.460039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.860039 (E_RNA) where: Base-Base interactions energy: -332.035 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.848 local terms energy: -183.977062 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -39.700 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1029.073312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.073312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.473312 (E_RNA) where: Base-Base interactions energy: -640.503 where: short stacking energy: -274.718 Base-Backbone interact. energy: 1.514 local terms energy: -278.484741 where: bonds (distance) C4'-P energy: -51.955 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -62.381 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -79.074 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -986.215951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.215951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.815951 (E_RNA) where: Base-Base interactions energy: -600.243 where: short stacking energy: -251.793 Base-Backbone interact. energy: -1.103 local terms energy: -271.469903 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -66.770 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -993.406592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.406592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.606592 (E_RNA) where: Base-Base interactions energy: -596.259 where: short stacking energy: -264.745 Base-Backbone interact. energy: -0.870 local terms energy: -286.477883 where: bonds (distance) C4'-P energy: -50.470 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -82.870 Dist. restrs. and SS energy: -109.800 (S_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: 122 Temperature: 1.050000 Total energy: -930.957397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.957397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.957397 (E_RNA) where: Base-Base interactions energy: -552.362 where: short stacking energy: -220.909 Base-Backbone interact. energy: -0.775 local terms energy: -251.820061 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -49.693 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -879.059878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.059878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.659878 (E_RNA) where: Base-Base interactions energy: -525.218 where: short stacking energy: -231.885 Base-Backbone interact. energy: -0.992 local terms energy: -248.450326 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -55.869 flat angles C4'-P-C4' energy: -58.541 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -64.434 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. 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: -809.682778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.682778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.482778 (E_RNA) where: Base-Base interactions energy: -454.740 where: short stacking energy: -194.516 Base-Backbone interact. energy: -1.990 local terms energy: -228.753366 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -52.941 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -772.513560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.513560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.913560 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -183.081 Base-Backbone interact. energy: -0.235 local terms energy: -223.521202 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -56.427 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: -129.600 (S_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: -769.453190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.453190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.253190 (E_RNA) where: Base-Base interactions energy: -431.202 where: short stacking energy: -172.088 Base-Backbone interact. energy: -0.988 local terms energy: -213.062486 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -51.775 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: -124.200 (S_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: 122 Temperature: 1.300000 Total energy: -629.072476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.072476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.072476 (E_RNA) where: Base-Base interactions energy: -338.612 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.613 local terms energy: -199.847584 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: -90.000 (S_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: 122 Temperature: 1.350000 Total energy: -585.752311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.752311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.752311 (E_RNA) where: Base-Base interactions energy: -303.493 where: short stacking energy: -141.796 Base-Backbone interact. energy: -1.035 local terms energy: -191.224496 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1031.117166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.117166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.117166 (E_RNA) where: Base-Base interactions energy: -626.691 where: short stacking energy: -265.923 Base-Backbone interact. energy: -0.231 local terms energy: -296.194585 where: bonds (distance) C4'-P energy: -59.859 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -44.264 tors. eta vs tors. theta energy: -80.041 Dist. restrs. and SS energy: -108.000 (S_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: 123 Temperature: 0.950000 Total energy: -996.444605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.444605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.444605 (E_RNA) where: Base-Base interactions energy: -607.308 where: short stacking energy: -270.436 Base-Backbone interact. energy: 0.016 local terms energy: -281.152732 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -59.440 flat angles P-C4'-P energy: -47.219 tors. eta vs tors. theta energy: -75.815 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -986.074517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.074517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.074517 (E_RNA) where: Base-Base interactions energy: -596.392 where: short stacking energy: -243.643 Base-Backbone interact. energy: -0.759 local terms energy: -271.923034 where: bonds (distance) C4'-P energy: -56.470 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -63.747 Dist. restrs. and SS energy: -117.000 (S_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: 123 Temperature: 1.050000 Total energy: -929.666999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.666999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.866999 (E_RNA) where: Base-Base interactions energy: -557.859 where: short stacking energy: -234.816 Base-Backbone interact. energy: 0.072 local terms energy: -244.080067 where: bonds (distance) C4'-P energy: -51.834 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -58.386 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -885.666355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.666355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.466355 (E_RNA) where: Base-Base interactions energy: -527.812 where: short stacking energy: -224.830 Base-Backbone interact. energy: 0.462 local terms energy: -252.116632 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -36.929 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -816.176488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.176488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.376488 (E_RNA) where: Base-Base interactions energy: -463.282 where: short stacking energy: -201.826 Base-Backbone interact. energy: -1.360 local terms energy: -223.733725 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -771.411743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.411743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.611743 (E_RNA) where: Base-Base interactions energy: -429.168 where: short stacking energy: -195.903 Base-Backbone interact. energy: -0.538 local terms energy: -213.906069 where: bonds (distance) C4'-P energy: -40.507 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -58.439 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -762.900523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.900523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.300523 (E_RNA) where: Base-Base interactions energy: -415.319 where: short stacking energy: -175.287 Base-Backbone interact. energy: 0.387 local terms energy: -218.368743 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -44.878 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -41.467 Dist. restrs. and SS energy: -129.600 (S_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: 123 Temperature: 1.300000 Total energy: -628.973610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.973610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.173610 (E_RNA) where: Base-Base interactions energy: -343.418 where: short stacking energy: -141.152 Base-Backbone interact. energy: -2.725 local terms energy: -191.030694 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -605.019246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.019246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.819246 (E_RNA) where: Base-Base interactions energy: -318.568 where: short stacking energy: -145.459 Base-Backbone interact. energy: -2.022 local terms energy: -196.228752 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -24.370 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1053.444022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.444022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.644022 (E_RNA) where: Base-Base interactions energy: -651.854 where: short stacking energy: -281.926 Base-Backbone interact. energy: -0.532 local terms energy: -291.257887 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -63.780 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -80.727 Dist. restrs. and SS energy: -109.800 (S_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: -1016.975108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.975108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.375108 (E_RNA) where: Base-Base interactions energy: -618.830 where: short stacking energy: -269.182 Base-Backbone interact. energy: -0.600 local terms energy: -285.944790 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -66.634 flat angles P-C4'-P energy: -47.058 tors. eta vs tors. theta energy: -80.004 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -975.548959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.548959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.348959 (E_RNA) where: Base-Base interactions energy: -589.474 where: short stacking energy: -251.196 Base-Backbone interact. energy: -0.790 local terms energy: -270.084940 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -61.805 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -67.116 Dist. restrs. and SS energy: -115.200 (S_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: 124 Temperature: 1.050000 Total energy: -930.532638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.532638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.732638 (E_RNA) where: Base-Base interactions energy: -549.373 where: short stacking energy: -226.679 Base-Backbone interact. energy: -0.666 local terms energy: -252.693497 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -59.243 flat angles P-C4'-P energy: -41.513 tors. eta vs tors. theta energy: -53.673 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -871.789531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.789531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.789531 (E_RNA) where: Base-Base interactions energy: -504.677 where: short stacking energy: -227.822 Base-Backbone interact. energy: 3.821 local terms energy: -262.933296 where: bonds (distance) C4'-P energy: -51.024 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -56.649 flat angles P-C4'-P energy: -39.548 tors. eta vs tors. theta energy: -69.176 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -825.697999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.697999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.897999 (E_RNA) where: Base-Base interactions energy: -456.864 where: short stacking energy: -192.690 Base-Backbone interact. energy: -0.870 local terms energy: -240.163953 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -52.836 Dist. restrs. and SS energy: -127.800 (S_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: 124 Temperature: 1.200000 Total energy: -770.057733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.057733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.057733 (E_RNA) where: Base-Base interactions energy: -445.863 where: short stacking energy: -184.592 Base-Backbone interact. energy: -1.850 local terms energy: -196.344516 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -747.961961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.961961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.161961 (E_RNA) where: Base-Base interactions energy: -417.128 where: short stacking energy: -180.941 Base-Backbone interact. energy: -1.330 local terms energy: -201.703715 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -50.487 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -601.605487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.605487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.605487 (E_RNA) where: Base-Base interactions energy: -318.488 where: short stacking energy: -151.338 Base-Backbone interact. energy: 2.596 local terms energy: -195.714024 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -24.179 Dist. restrs. and SS energy: -90.000 (S_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: 124 Temperature: 1.350000 Total energy: -576.757596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.757596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.757596 (E_RNA) where: Base-Base interactions energy: -300.742 where: short stacking energy: -129.920 Base-Backbone interact. energy: 3.164 local terms energy: -189.179730 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1046.468628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.468628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.468628 (E_RNA) where: Base-Base interactions energy: -637.399 where: short stacking energy: -280.070 Base-Backbone interact. energy: 0.181 local terms energy: -301.251034 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -63.167 flat angles P-C4'-P energy: -45.739 tors. eta vs tors. theta energy: -81.130 Dist. restrs. and SS energy: -108.000 (S_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: 125 Temperature: 0.950000 Total energy: -1012.156054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.156054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.156054 (E_RNA) where: Base-Base interactions energy: -622.263 where: short stacking energy: -281.492 Base-Backbone interact. energy: -0.708 local terms energy: -281.184891 where: bonds (distance) C4'-P energy: -57.707 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -59.703 flat angles P-C4'-P energy: -41.830 tors. eta vs tors. theta energy: -78.542 Dist. restrs. and SS energy: -108.000 (S_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: 125 Temperature: 1.000000 Total energy: -975.126721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.126721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.126721 (E_RNA) where: Base-Base interactions energy: -591.817 where: short stacking energy: -245.955 Base-Backbone interact. energy: -0.532 local terms energy: -265.778321 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -59.007 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -67.224 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. 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: -884.267782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.267782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.867782 (E_RNA) where: Base-Base interactions energy: -524.717 where: short stacking energy: -229.249 Base-Backbone interact. energy: 0.024 local terms energy: -255.174528 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -58.603 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -63.322 Dist. restrs. and SS energy: -104.400 (S_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: 125 Temperature: 1.100000 Total energy: -887.231627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.231627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.431627 (E_RNA) where: Base-Base interactions energy: -535.675 where: short stacking energy: -220.799 Base-Backbone interact. energy: -1.209 local terms energy: -222.547845 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -59.825 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -800.372986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.372986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.772986 (E_RNA) where: Base-Base interactions energy: -444.556 where: short stacking energy: -187.228 Base-Backbone interact. energy: -0.366 local terms energy: -225.850664 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: -129.600 (S_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: 125 Temperature: 1.200000 Total energy: -761.428751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.428751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.628751 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -185.231 Base-Backbone interact. energy: 0.011 local terms energy: -215.118847 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -762.025721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.025721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.825721 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -181.421 Base-Backbone interact. energy: 5.681 local terms energy: -215.024332 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: -124.200 (S_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: 125 Temperature: 1.300000 Total energy: -589.323788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.323788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.723788 (E_RNA) where: Base-Base interactions energy: -294.600 where: short stacking energy: -128.848 Base-Backbone interact. energy: -0.392 local terms energy: -200.732059 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: -93.600 (S_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: 125 Temperature: 1.350000 Total energy: -596.105390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.105390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.505390 (E_RNA) where: Base-Base interactions energy: -304.134 where: short stacking energy: -137.098 Base-Backbone interact. energy: 0.715 local terms energy: -199.087120 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: -93.600 (S_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: -1038.976296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.976296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.176296 (E_RNA) where: Base-Base interactions energy: -647.581 where: short stacking energy: -273.805 Base-Backbone interact. energy: -0.721 local terms energy: -280.874399 where: bonds (distance) C4'-P energy: -51.058 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -44.667 tors. eta vs tors. theta energy: -75.163 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1006.112867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.112867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.112867 (E_RNA) where: Base-Base interactions energy: -620.270 where: short stacking energy: -275.156 Base-Backbone interact. energy: -1.640 local terms energy: -276.203572 where: bonds (distance) C4'-P energy: -53.507 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -64.554 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -71.578 Dist. restrs. and SS energy: -108.000 (S_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: 126 Temperature: 1.000000 Total energy: -992.642305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.642305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.042305 (E_RNA) where: Base-Base interactions energy: -595.648 where: short stacking energy: -250.016 Base-Backbone interact. energy: -0.064 local terms energy: -267.330352 where: bonds (distance) C4'-P energy: -49.870 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -40.423 tors. eta vs tors. theta energy: -65.828 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -923.341223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.341223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.941223 (E_RNA) where: Base-Base interactions energy: -544.631 where: short stacking energy: -250.544 Base-Backbone interact. energy: -0.142 local terms energy: -274.168346 where: bonds (distance) C4'-P energy: -58.249 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -60.459 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -69.252 Dist. restrs. and SS energy: -104.400 (S_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: 126 Temperature: 1.100000 Total energy: -895.822535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.822535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.822535 (E_RNA) where: Base-Base interactions energy: -540.514 where: short stacking energy: -218.169 Base-Backbone interact. energy: -0.669 local terms energy: -228.639696 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -58.710 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -787.749012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.749012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.749012 (E_RNA) where: Base-Base interactions energy: -446.217 where: short stacking energy: -191.694 Base-Backbone interact. energy: -0.241 local terms energy: -215.290251 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -54.588 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -758.492220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.492220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.492220 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -163.982 Base-Backbone interact. energy: 3.937 local terms energy: -211.730301 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -758.548838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.548838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.548838 (E_RNA) where: Base-Base interactions energy: -392.278 where: short stacking energy: -170.188 Base-Backbone interact. energy: 0.452 local terms energy: -240.723177 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -602.709249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.709249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.109249 (E_RNA) where: Base-Base interactions energy: -320.867 where: short stacking energy: -152.881 Base-Backbone interact. energy: -0.999 local terms energy: -187.243000 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -33.044 Dist. restrs. and SS energy: -93.600 (S_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: 126 Temperature: 1.350000 Total energy: -569.059009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.059009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.859009 (E_RNA) where: Base-Base interactions energy: -303.467 where: short stacking energy: -133.639 Base-Backbone interact. energy: -0.798 local terms energy: -176.593448 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: -88.200 (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: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1054.737670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.737670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.137670 (E_RNA) where: Base-Base interactions energy: -653.543 where: short stacking energy: -283.791 Base-Backbone interact. energy: -0.999 local terms energy: -288.596127 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -60.782 flat angles P-C4'-P energy: -39.218 tors. eta vs tors. theta energy: -87.024 Dist. restrs. and SS energy: -111.600 (S_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: 127 Temperature: 0.950000 Total energy: -1014.046498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.046498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.246498 (E_RNA) where: Base-Base interactions energy: -620.049 where: short stacking energy: -264.749 Base-Backbone interact. energy: -1.437 local terms energy: -282.760518 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -57.651 flat angles P-C4'-P energy: -43.645 tors. eta vs tors. theta energy: -75.824 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -994.563135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.563135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.963135 (E_RNA) where: Base-Base interactions energy: -595.580 where: short stacking energy: -240.956 Base-Backbone interact. energy: -1.611 local terms energy: -267.772221 where: bonds (distance) C4'-P energy: -53.050 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -65.027 Dist. restrs. and SS energy: -129.600 (S_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: 127 Temperature: 1.050000 Total energy: -933.325849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.325849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.325849 (E_RNA) where: Base-Base interactions energy: -551.161 where: short stacking energy: -235.783 Base-Backbone interact. energy: -0.731 local terms energy: -255.433920 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -58.273 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -886.749695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.749695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.749695 (E_RNA) where: Base-Base interactions energy: -515.379 where: short stacking energy: -220.694 Base-Backbone interact. energy: -0.810 local terms energy: -262.560121 where: bonds (distance) C4'-P energy: -50.749 bonds (distance) P-C4' energy: -53.719 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -46.088 tors. eta vs tors. theta energy: -54.862 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -829.932018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.932018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.332018 (E_RNA) where: Base-Base interactions energy: -460.233 where: short stacking energy: -209.652 Base-Backbone interact. energy: -0.675 local terms energy: -239.424778 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -761.483969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.483969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.683969 (E_RNA) where: Base-Base interactions energy: -410.940 where: short stacking energy: -167.697 Base-Backbone interact. energy: -1.819 local terms energy: -220.924284 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -54.386 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -763.770680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.770680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.770680 (E_RNA) where: Base-Base interactions energy: -409.757 where: short stacking energy: -177.642 Base-Backbone interact. energy: -0.663 local terms energy: -227.350941 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -56.721 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: -126.000 (S_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: 127 Temperature: 1.300000 Total energy: -578.464629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.464629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.864629 (E_RNA) where: Base-Base interactions energy: -299.212 where: short stacking energy: -138.224 Base-Backbone interact. energy: -0.709 local terms energy: -184.944013 where: bonds (distance) C4'-P energy: -49.028 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -23.092 Dist. restrs. and SS energy: -93.600 (S_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: 127 Temperature: 1.350000 Total energy: -566.685018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.685018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.685018 (E_RNA) where: Base-Base interactions energy: -311.763 where: short stacking energy: -140.347 Base-Backbone interact. energy: -0.293 local terms energy: -164.628253 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: -90.000 (S_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: 128 Temperature: 0.900000 Total energy: -1038.579104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.579104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.779104 (E_RNA) where: Base-Base interactions energy: -623.157 where: short stacking energy: -266.742 Base-Backbone interact. energy: -0.721 local terms energy: -304.900541 where: bonds (distance) C4'-P energy: -52.533 bonds (distance) P-C4' energy: -57.402 flat angles C4'-P-C4' energy: -67.086 flat angles P-C4'-P energy: -44.599 tors. eta vs tors. theta energy: -83.281 Dist. restrs. and SS energy: -109.800 (S_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: 128 Temperature: 0.950000 Total energy: -1024.781258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.781258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.781258 (E_RNA) where: Base-Base interactions energy: -619.578 where: short stacking energy: -283.829 Base-Backbone interact. energy: -1.271 local terms energy: -295.933019 where: bonds (distance) C4'-P energy: -53.867 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -69.345 flat angles P-C4'-P energy: -43.312 tors. eta vs tors. theta energy: -84.409 Dist. restrs. and SS energy: -108.000 (S_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: -992.341997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.341997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.741997 (E_RNA) where: Base-Base interactions energy: -603.941 where: short stacking energy: -238.105 Base-Backbone interact. energy: -1.036 local terms energy: -257.764830 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -54.129 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -42.876 tors. eta vs tors. theta energy: -60.535 Dist. restrs. and SS energy: -129.600 (S_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: 128 Temperature: 1.050000 Total energy: -929.100175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.100175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.300175 (E_RNA) where: Base-Base interactions energy: -546.874 where: short stacking energy: -229.745 Base-Backbone interact. energy: 0.790 local terms energy: -255.217049 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -62.038 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -66.002 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -892.667935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.667935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.467935 (E_RNA) where: Base-Base interactions energy: -517.284 where: short stacking energy: -215.746 Base-Backbone interact. energy: -1.271 local terms energy: -267.913299 where: bonds (distance) C4'-P energy: -54.389 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -60.961 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -65.621 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -828.808142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.808142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.208142 (E_RNA) where: Base-Base interactions energy: -480.631 where: short stacking energy: -185.603 Base-Backbone interact. energy: -0.107 local terms energy: -218.470607 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -44.430 Dist. restrs. and SS energy: -129.600 (S_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: 128 Temperature: 1.200000 Total energy: -787.601576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.601576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.001576 (E_RNA) where: Base-Base interactions energy: -435.391 where: short stacking energy: -183.079 Base-Backbone interact. energy: -0.511 local terms energy: -222.099525 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -801.972044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.972044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.972044 (E_RNA) where: Base-Base interactions energy: -445.924 where: short stacking energy: -196.351 Base-Backbone interact. energy: -0.064 local terms energy: -229.983719 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -53.659 Dist. restrs. and SS energy: -126.000 (S_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: 128 Temperature: 1.300000 Total energy: -629.595398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.595398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.795398 (E_RNA) where: Base-Base interactions energy: -346.738 where: short stacking energy: -148.068 Base-Backbone interact. energy: 1.097 local terms energy: -192.154270 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -613.278483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.278483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.478483 (E_RNA) where: Base-Base interactions energy: -324.311 where: short stacking energy: -148.042 Base-Backbone interact. energy: -0.358 local terms energy: -196.809200 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: -91.800 (S_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: 129 Temperature: 0.900000 Total energy: -1021.420078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.420078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.020078 (E_RNA) where: Base-Base interactions energy: -622.722 where: short stacking energy: -277.232 Base-Backbone interact. energy: 0.440 local terms energy: -285.737445 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -56.355 flat angles C4'-P-C4' energy: -59.987 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -73.600 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1014.125614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.125614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.325614 (E_RNA) where: Base-Base interactions energy: -619.071 where: short stacking energy: -270.959 Base-Backbone interact. energy: -1.158 local terms energy: -284.096051 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -57.935 flat angles P-C4'-P energy: -42.614 tors. eta vs tors. theta energy: -80.762 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -992.315106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.315106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.115106 (E_RNA) where: Base-Base interactions energy: -596.930 where: short stacking energy: -232.980 Base-Backbone interact. energy: -1.011 local terms energy: -270.174909 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -58.170 flat angles P-C4'-P energy: -44.632 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: -124.200 (S_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: 129 Temperature: 1.050000 Total energy: -934.219799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.219799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.619799 (E_RNA) where: Base-Base interactions energy: -558.607 where: short stacking energy: -237.880 Base-Backbone interact. energy: -0.684 local terms energy: -245.328633 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -55.813 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -69.280 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -899.326638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.326638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.326638 (E_RNA) where: Base-Base interactions energy: -541.114 where: short stacking energy: -233.111 Base-Backbone interact. energy: -0.714 local terms energy: -249.499252 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -38.777 tors. eta vs tors. theta energy: -64.392 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -811.791969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.791969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.791969 (E_RNA) where: Base-Base interactions energy: -448.165 where: short stacking energy: -184.400 Base-Backbone interact. energy: -1.668 local terms energy: -235.959064 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -38.328 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: -126.000 (S_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: 129 Temperature: 1.200000 Total energy: -736.204577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.204577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.404577 (E_RNA) where: Base-Base interactions energy: -404.562 where: short stacking energy: -178.410 Base-Backbone interact. energy: 1.561 local terms energy: -205.403290 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -764.156711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.156711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.956711 (E_RNA) where: Base-Base interactions energy: -417.696 where: short stacking energy: -187.387 Base-Backbone interact. energy: 0.172 local terms energy: -222.432876 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -617.072218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.072218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.272218 (E_RNA) where: Base-Base interactions energy: -339.466 where: short stacking energy: -141.264 Base-Backbone interact. energy: -1.029 local terms energy: -184.777369 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -30.949 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -577.977463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.977463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.177463 (E_RNA) where: Base-Base interactions energy: -301.525 where: short stacking energy: -126.398 Base-Backbone interact. energy: -1.057 local terms energy: -183.594989 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: -91.800 (S_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: 130 Temperature: 0.900000 Total energy: -1037.533980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.533980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.133980 (E_RNA) where: Base-Base interactions energy: -644.999 where: short stacking energy: -273.468 Base-Backbone interact. energy: 1.500 local terms energy: -280.634357 where: bonds (distance) C4'-P energy: -52.728 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -61.469 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -71.386 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1039.502773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.502773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.702773 (E_RNA) where: Base-Base interactions energy: -634.424 where: short stacking energy: -279.215 Base-Backbone interact. energy: 0.191 local terms energy: -295.469976 where: bonds (distance) C4'-P energy: -55.887 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -46.531 tors. eta vs tors. theta energy: -82.800 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -991.317648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.317648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.717648 (E_RNA) where: Base-Base interactions energy: -600.756 where: short stacking energy: -249.515 Base-Backbone interact. energy: 3.129 local terms energy: -264.090324 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -69.162 Dist. restrs. and SS energy: -129.600 (S_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: 130 Temperature: 1.050000 Total energy: -931.941043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.941043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.941043 (E_RNA) where: Base-Base interactions energy: -549.155 where: short stacking energy: -245.423 Base-Backbone interact. energy: 0.864 local terms energy: -257.650346 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -58.454 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -901.349427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.349427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.149427 (E_RNA) where: Base-Base interactions energy: -522.513 where: short stacking energy: -237.839 Base-Backbone interact. energy: -0.843 local terms energy: -271.793106 where: bonds (distance) C4'-P energy: -54.293 bonds (distance) P-C4' energy: -53.613 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -799.468417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.468417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.868417 (E_RNA) where: Base-Base interactions energy: -457.331 where: short stacking energy: -188.644 Base-Backbone interact. energy: -1.632 local terms energy: -210.904611 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -51.377 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -766.089271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.089271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.489271 (E_RNA) where: Base-Base interactions energy: -412.007 where: short stacking energy: -177.370 Base-Backbone interact. energy: -0.905 local terms energy: -223.576965 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: -129.600 (S_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: 130 Temperature: 1.250000 Total energy: -748.930154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.930154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.130154 (E_RNA) where: Base-Base interactions energy: -410.071 where: short stacking energy: -186.354 Base-Backbone interact. energy: -0.076 local terms energy: -210.983063 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: -127.800 (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: 130 Temperature: 1.300000 Total energy: -650.650323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.650323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.850323 (E_RNA) where: Base-Base interactions energy: -358.231 where: short stacking energy: -151.130 Base-Backbone interact. energy: 0.062 local terms energy: -200.681780 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -604.928568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.928568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.328568 (E_RNA) where: Base-Base interactions energy: -321.752 where: short stacking energy: -154.130 Base-Backbone interact. energy: 1.093 local terms energy: -190.669784 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -51.256 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -30.415 Dist. restrs. and SS energy: -93.600 (S_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: 131 Temperature: 0.900000 Total energy: -1038.874120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.874120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.874120 (E_RNA) where: Base-Base interactions energy: -635.068 where: short stacking energy: -269.108 Base-Backbone interact. energy: -0.485 local terms energy: -295.321679 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -63.853 flat angles P-C4'-P energy: -51.654 tors. eta vs tors. theta energy: -77.760 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1015.540241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.540241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.540241 (E_RNA) where: Base-Base interactions energy: -614.747 where: short stacking energy: -259.728 Base-Backbone interact. energy: -1.970 local terms energy: -290.823052 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -61.745 flat angles P-C4'-P energy: -45.980 tors. eta vs tors. theta energy: -81.370 Dist. restrs. and SS energy: -108.000 (S_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: 131 Temperature: 1.000000 Total energy: -1011.254469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.254469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.454469 (E_RNA) where: Base-Base interactions energy: -612.542 where: short stacking energy: -254.152 Base-Backbone interact. energy: -0.927 local terms energy: -269.985194 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -40.953 tors. eta vs tors. theta energy: -62.028 Dist. restrs. and SS energy: -127.800 (S_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: 131 Temperature: 1.050000 Total energy: -975.369258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.369258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.769258 (E_RNA) where: Base-Base interactions energy: -573.358 where: short stacking energy: -265.588 Base-Backbone interact. energy: 0.397 local terms energy: -272.807557 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -56.171 flat angles P-C4'-P energy: -41.534 tors. eta vs tors. theta energy: -74.700 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -939.157060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.157060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.957060 (E_RNA) where: Base-Base interactions energy: -555.458 where: short stacking energy: -251.015 Base-Backbone interact. energy: -0.332 local terms energy: -277.167978 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -60.715 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -77.497 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -803.191680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.191680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.391680 (E_RNA) where: Base-Base interactions energy: -433.655 where: short stacking energy: -202.151 Base-Backbone interact. energy: -0.599 local terms energy: -241.138075 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -57.576 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -738.105855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.105855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.905855 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -145.950 Base-Backbone interact. energy: -1.616 local terms energy: -220.490584 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -732.051746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.051746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.051746 (E_RNA) where: Base-Base interactions energy: -427.955 where: short stacking energy: -172.438 Base-Backbone interact. energy: -1.083 local terms energy: -177.013398 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: -126.000 (S_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: -600.579737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.579737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.379737 (E_RNA) where: Base-Base interactions energy: -310.248 where: short stacking energy: -153.120 Base-Backbone interact. energy: 1.479 local terms energy: -203.610982 where: bonds (distance) C4'-P energy: -48.882 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: -88.200 (S_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: -572.785394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.785394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.185394 (E_RNA) where: Base-Base interactions energy: -322.292 where: short stacking energy: -145.826 Base-Backbone interact. energy: -0.353 local terms energy: -156.540404 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: -93.600 (S_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: 132 Temperature: 0.900000 Total energy: -1044.249130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.249130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.649130 (E_RNA) where: Base-Base interactions energy: -644.307 where: short stacking energy: -282.565 Base-Backbone interact. energy: -1.261 local terms energy: -287.081865 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -50.668 flat angles C4'-P-C4' energy: -61.248 flat angles P-C4'-P energy: -42.368 tors. eta vs tors. theta energy: -85.169 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1017.939168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.939168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.139168 (E_RNA) where: Base-Base interactions energy: -615.807 where: short stacking energy: -261.555 Base-Backbone interact. energy: 0.000 local terms energy: -292.332809 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -64.130 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -80.311 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -989.649882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.649882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.849882 (E_RNA) where: Base-Base interactions energy: -614.257 where: short stacking energy: -247.365 Base-Backbone interact. energy: -2.242 local terms energy: -245.350367 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -63.601 Dist. restrs. and SS energy: -127.800 (S_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: -948.670075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.670075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.870075 (E_RNA) where: Base-Base interactions energy: -568.822 where: short stacking energy: -243.431 Base-Backbone interact. energy: -1.377 local terms energy: -250.671287 where: bonds (distance) C4'-P energy: -52.671 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -62.234 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -943.818553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.818553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.818553 (E_RNA) where: Base-Base interactions energy: -571.950 where: short stacking energy: -254.282 Base-Backbone interact. energy: -1.119 local terms energy: -262.749659 where: bonds (distance) C4'-P energy: -50.921 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -75.964 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -809.674124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.674124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.874124 (E_RNA) where: Base-Base interactions energy: -446.953 where: short stacking energy: -201.335 Base-Backbone interact. energy: -0.868 local terms energy: -234.052674 where: bonds (distance) C4'-P energy: -40.527 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -56.362 Dist. restrs. and SS energy: -127.800 (S_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: 132 Temperature: 1.200000 Total energy: -782.990090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.990090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.390090 (E_RNA) where: Base-Base interactions energy: -444.358 where: short stacking energy: -182.294 Base-Backbone interact. energy: -0.886 local terms energy: -208.145907 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -739.684011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.684011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.084011 (E_RNA) where: Base-Base interactions energy: -412.408 where: short stacking energy: -172.803 Base-Backbone interact. energy: 4.694 local terms energy: -202.370167 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: -129.600 (S_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: -624.060205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.060205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.460205 (E_RNA) where: Base-Base interactions energy: -313.624 where: short stacking energy: -131.772 Base-Backbone interact. energy: 1.034 local terms energy: -217.870870 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -55.557 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: -93.600 (S_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: -577.694111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.694111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.694111 (E_RNA) where: Base-Base interactions energy: -290.354 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.939 local terms energy: -196.400587 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: -90.000 (S_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: 133 Temperature: 0.900000 Total energy: -1041.036392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.036392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.436392 (E_RNA) where: Base-Base interactions energy: -634.231 where: short stacking energy: -279.355 Base-Backbone interact. energy: -0.781 local terms energy: -294.424814 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -56.399 flat angles C4'-P-C4' energy: -59.611 flat angles P-C4'-P energy: -43.994 tors. eta vs tors. theta energy: -82.039 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1021.525115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.525115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.925115 (E_RNA) where: Base-Base interactions energy: -621.935 where: short stacking energy: -274.205 Base-Backbone interact. energy: -0.955 local terms energy: -287.034357 where: bonds (distance) C4'-P energy: -50.389 bonds (distance) P-C4' energy: -55.240 flat angles C4'-P-C4' energy: -56.732 flat angles P-C4'-P energy: -41.207 tors. eta vs tors. theta energy: -83.467 Dist. restrs. and SS energy: -111.600 (S_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: 133 Temperature: 1.000000 Total energy: -1004.736850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.736850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.936850 (E_RNA) where: Base-Base interactions energy: -606.935 where: short stacking energy: -253.236 Base-Backbone interact. energy: -0.849 local terms energy: -269.152568 where: bonds (distance) C4'-P energy: -59.073 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -62.841 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -66.242 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -966.309479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.309479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.309479 (E_RNA) where: Base-Base interactions energy: -570.668 where: short stacking energy: -249.597 Base-Backbone interact. energy: 0.829 local terms energy: -297.470742 where: bonds (distance) C4'-P energy: -59.322 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -59.718 flat angles P-C4'-P energy: -44.507 tors. eta vs tors. theta energy: -78.319 Dist. restrs. and SS energy: -99.000 (S_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: -936.400878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.400878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.600878 (E_RNA) where: Base-Base interactions energy: -549.818 where: short stacking energy: -234.483 Base-Backbone interact. energy: -0.385 local terms energy: -258.397998 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -62.649 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -63.779 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -803.060047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.060047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.460047 (E_RNA) where: Base-Base interactions energy: -445.169 where: short stacking energy: -197.834 Base-Backbone interact. energy: -0.313 local terms energy: -227.977844 where: bonds (distance) C4'-P energy: -52.896 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -774.952085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.952085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.752085 (E_RNA) where: Base-Base interactions energy: -427.056 where: short stacking energy: -186.079 Base-Backbone interact. energy: -0.279 local terms energy: -223.417445 where: bonds (distance) C4'-P energy: -59.182 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -747.215077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.215077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.415077 (E_RNA) where: Base-Base interactions energy: -413.933 where: short stacking energy: -181.945 Base-Backbone interact. energy: -0.837 local terms energy: -204.644861 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -570.619971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.619971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.419971 (E_RNA) where: Base-Base interactions energy: -294.919 where: short stacking energy: -130.721 Base-Backbone interact. energy: -1.658 local terms energy: -185.843484 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: -88.200 (S_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: -615.881211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.881211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.081211 (E_RNA) where: Base-Base interactions energy: -342.936 where: short stacking energy: -130.432 Base-Backbone interact. energy: -1.106 local terms energy: -180.039697 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -18.596 Dist. restrs. and SS energy: -91.800 (S_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: 134 Temperature: 0.900000 Total energy: -1042.466871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.466871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.666871 (E_RNA) where: Base-Base interactions energy: -639.265 where: short stacking energy: -298.024 Base-Backbone interact. energy: -0.523 local terms energy: -292.879207 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -61.156 flat angles C4'-P-C4' energy: -67.172 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -86.695 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1014.431470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.431470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.631470 (E_RNA) where: Base-Base interactions energy: -617.533 where: short stacking energy: -274.359 Base-Backbone interact. energy: -0.300 local terms energy: -286.798654 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -60.469 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -74.967 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1001.825900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.825900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.225900 (E_RNA) where: Base-Base interactions energy: -603.871 where: short stacking energy: -237.110 Base-Backbone interact. energy: -0.832 local terms energy: -267.523381 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -62.241 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -64.378 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -965.503908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.503908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.303908 (E_RNA) where: Base-Base interactions energy: -576.713 where: short stacking energy: -266.734 Base-Backbone interact. energy: -0.381 local terms energy: -282.210122 where: bonds (distance) C4'-P energy: -57.665 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -76.014 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -927.191480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.191480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.591480 (E_RNA) where: Base-Base interactions energy: -544.732 where: short stacking energy: -227.442 Base-Backbone interact. energy: -0.310 local terms energy: -252.549372 where: bonds (distance) C4'-P energy: -51.261 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -57.709 Dist. restrs. and SS energy: -129.600 (S_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: 134 Temperature: 1.150000 Total energy: -788.018745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.018745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.218745 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -173.454 Base-Backbone interact. energy: -1.100 local terms energy: -233.054941 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -55.600 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -764.029414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.029414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.829414 (E_RNA) where: Base-Base interactions energy: -435.666 where: short stacking energy: -180.074 Base-Backbone interact. energy: 0.168 local terms energy: -204.331154 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -56.870 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -766.955246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.955246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.355246 (E_RNA) where: Base-Base interactions energy: -416.163 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.795 local terms energy: -220.397552 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: -129.600 (S_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: -603.818727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.818727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.618727 (E_RNA) where: Base-Base interactions energy: -317.365 where: short stacking energy: -138.847 Base-Backbone interact. energy: -0.535 local terms energy: -197.718870 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: -88.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -573.629910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.629910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.629910 (E_RNA) where: Base-Base interactions energy: -308.219 where: short stacking energy: -141.590 Base-Backbone interact. energy: -0.036 local terms energy: -175.374797 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: -90.000 (S_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: 135 Temperature: 0.900000 Total energy: -1047.179777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.179777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.379777 (E_RNA) where: Base-Base interactions energy: -638.295 where: short stacking energy: -276.727 Base-Backbone interact. energy: -0.950 local terms energy: -298.135023 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -67.682 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -85.440 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1024.363742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.363742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.363742 (E_RNA) where: Base-Base interactions energy: -619.434 where: short stacking energy: -271.513 Base-Backbone interact. energy: -0.063 local terms energy: -296.866520 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -61.096 flat angles C4'-P-C4' energy: -59.575 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -83.042 Dist. restrs. and SS energy: -108.000 (S_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: 135 Temperature: 1.000000 Total energy: -1005.025117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.025117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.025117 (E_RNA) where: Base-Base interactions energy: -625.974 where: short stacking energy: -258.032 Base-Backbone interact. energy: 0.057 local terms energy: -253.107555 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -62.438 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -977.736374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.736374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.736374 (E_RNA) where: Base-Base interactions energy: -583.290 where: short stacking energy: -257.460 Base-Backbone interact. energy: -0.965 local terms energy: -285.481529 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -57.070 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -83.014 Dist. restrs. and SS energy: -108.000 (S_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: 135 Temperature: 1.100000 Total energy: -903.468759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.468759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.068759 (E_RNA) where: Base-Base interactions energy: -538.980 where: short stacking energy: -222.111 Base-Backbone interact. energy: -0.346 local terms energy: -241.743300 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -51.032 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -819.188433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.188433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.188433 (E_RNA) where: Base-Base interactions energy: -451.514 where: short stacking energy: -195.902 Base-Backbone interact. energy: -1.118 local terms energy: -240.556920 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: -126.000 (S_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: 135 Temperature: 1.200000 Total energy: -776.388367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.388367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.388367 (E_RNA) where: Base-Base interactions energy: -420.407 where: short stacking energy: -185.171 Base-Backbone interact. energy: -1.576 local terms energy: -228.405014 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: -126.000 (S_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: 135 Temperature: 1.250000 Total energy: -730.764631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.764631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.964631 (E_RNA) where: Base-Base interactions energy: -391.366 where: short stacking energy: -163.837 Base-Backbone interact. energy: -0.005 local terms energy: -211.593519 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -40.235 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: -127.800 (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: 135 Temperature: 1.300000 Total energy: -613.268140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.268140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.468140 (E_RNA) where: Base-Base interactions energy: -327.055 where: short stacking energy: -146.021 Base-Backbone interact. energy: 2.020 local terms energy: -196.433241 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -26.422 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -585.700861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.700861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.900861 (E_RNA) where: Base-Base interactions energy: -312.158 where: short stacking energy: -132.724 Base-Backbone interact. energy: -0.646 local terms energy: -181.096563 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: -91.800 (S_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: 136 Temperature: 0.900000 Total energy: -1042.778135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.778135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.178135 (E_RNA) where: Base-Base interactions energy: -620.892 where: short stacking energy: -270.025 Base-Backbone interact. energy: -0.922 local terms energy: -309.363703 where: bonds (distance) C4'-P energy: -56.386 bonds (distance) P-C4' energy: -56.785 flat angles C4'-P-C4' energy: -63.648 flat angles P-C4'-P energy: -52.849 tors. eta vs tors. theta energy: -79.696 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1032.530999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.530999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.130999 (E_RNA) where: Base-Base interactions energy: -626.376 where: short stacking energy: -284.625 Base-Backbone interact. energy: 0.217 local terms energy: -292.971846 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -52.008 flat angles C4'-P-C4' energy: -62.409 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -84.690 Dist. restrs. and SS energy: -113.400 (S_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: 136 Temperature: 1.000000 Total energy: -1018.373199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.373199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.573199 (E_RNA) where: Base-Base interactions energy: -614.447 where: short stacking energy: -249.575 Base-Backbone interact. energy: -2.538 local terms energy: -273.587910 where: bonds (distance) C4'-P energy: -57.637 bonds (distance) P-C4' energy: -59.042 flat angles C4'-P-C4' energy: -58.294 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -70.735 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -972.903524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.903524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.703524 (E_RNA) where: Base-Base interactions energy: -586.666 where: short stacking energy: -258.833 Base-Backbone interact. energy: -0.730 local terms energy: -279.307597 where: bonds (distance) C4'-P energy: -51.688 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -62.840 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -77.642 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -817.755404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.755404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.955404 (E_RNA) where: Base-Base interactions energy: -458.175 where: short stacking energy: -185.993 Base-Backbone interact. energy: -0.359 local terms energy: -231.421276 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -898.902846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.902846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.302846 (E_RNA) where: Base-Base interactions energy: -537.631 where: short stacking energy: -227.458 Base-Backbone interact. energy: -0.136 local terms energy: -240.536378 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -52.687 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -800.667043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.667043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.467043 (E_RNA) where: Base-Base interactions energy: -475.285 where: short stacking energy: -189.587 Base-Backbone interact. energy: -0.514 local terms energy: -200.668314 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -740.731787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.731787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.531787 (E_RNA) where: Base-Base interactions energy: -400.682 where: short stacking energy: -182.861 Base-Backbone interact. energy: -2.031 local terms energy: -213.818697 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: -124.200 (S_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: 136 Temperature: 1.300000 Total energy: -644.873613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.873613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.873613 (E_RNA) where: Base-Base interactions energy: -355.700 where: short stacking energy: -161.967 Base-Backbone interact. energy: 1.055 local terms energy: -200.229418 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: -90.000 (S_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: 136 Temperature: 1.350000 Total energy: -562.428989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.428989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.628989 (E_RNA) where: Base-Base interactions energy: -297.843 where: short stacking energy: -133.651 Base-Backbone interact. energy: 0.851 local terms energy: -173.637271 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -19.898 Dist. restrs. and SS energy: -91.800 (S_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: 137 Temperature: 0.900000 Total energy: -1033.071711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.071711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.671711 (E_RNA) where: Base-Base interactions energy: -626.185 where: short stacking energy: -289.023 Base-Backbone interact. energy: 0.736 local terms energy: -294.223506 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -57.913 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -81.472 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1020.599882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.599882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.599882 (E_RNA) where: Base-Base interactions energy: -608.475 where: short stacking energy: -245.068 Base-Backbone interact. energy: -1.360 local terms energy: -284.764940 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -57.592 flat angles C4'-P-C4' energy: -65.101 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -68.672 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1021.401456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.401456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.601456 (E_RNA) where: Base-Base interactions energy: -614.641 where: short stacking energy: -264.142 Base-Backbone interact. energy: -0.531 local terms energy: -296.429646 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -53.376 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -87.603 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -981.757614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.757614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.557614 (E_RNA) where: Base-Base interactions energy: -595.108 where: short stacking energy: -264.221 Base-Backbone interact. energy: -0.160 local terms energy: -280.289000 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -78.787 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -838.771038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.771038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.971038 (E_RNA) where: Base-Base interactions energy: -474.658 where: short stacking energy: -205.876 Base-Backbone interact. energy: -0.512 local terms energy: -235.801737 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -54.579 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -907.683484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.683484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.883484 (E_RNA) where: Base-Base interactions energy: -531.517 where: short stacking energy: -226.007 Base-Backbone interact. energy: -0.796 local terms energy: -247.570947 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -61.461 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -871.092976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.092976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.492976 (E_RNA) where: Base-Base interactions energy: -497.571 where: short stacking energy: -217.506 Base-Backbone interact. energy: -1.593 local terms energy: -242.328824 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -61.688 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -745.709563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.709563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.109563 (E_RNA) where: Base-Base interactions energy: -408.568 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.433 local terms energy: -207.108635 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: -129.600 (S_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: 137 Temperature: 1.300000 Total energy: -618.109017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.109017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.909017 (E_RNA) where: Base-Base interactions energy: -323.294 where: short stacking energy: -145.956 Base-Backbone interact. energy: 1.707 local terms energy: -208.321436 where: bonds (distance) C4'-P energy: -50.940 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: -88.200 (S_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: 137 Temperature: 1.350000 Total energy: -566.133805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.133805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.933805 (E_RNA) where: Base-Base interactions energy: -302.327 where: short stacking energy: -137.487 Base-Backbone interact. energy: 1.886 local terms energy: -177.493134 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -54.047 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: -88.200 (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: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1036.345196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.345196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.545196 (E_RNA) where: Base-Base interactions energy: -623.497 where: short stacking energy: -269.685 Base-Backbone interact. energy: -0.503 local terms energy: -302.545107 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -63.478 flat angles P-C4'-P energy: -46.604 tors. eta vs tors. theta energy: -82.689 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1020.580193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.580193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.980193 (E_RNA) where: Base-Base interactions energy: -622.302 where: short stacking energy: -261.370 Base-Backbone interact. energy: -1.140 local terms energy: -267.538409 where: bonds (distance) C4'-P energy: -49.403 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -65.369 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -1013.045379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.045379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.045379 (E_RNA) where: Base-Base interactions energy: -607.087 where: short stacking energy: -283.351 Base-Backbone interact. energy: 0.552 local terms energy: -298.510136 where: bonds (distance) C4'-P energy: -57.524 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -62.055 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -83.066 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1005.484679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.484679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.084679 (E_RNA) where: Base-Base interactions energy: -611.903 where: short stacking energy: -271.421 Base-Backbone interact. energy: 0.966 local terms energy: -281.148434 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -64.107 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -79.158 Dist. restrs. and SS energy: -113.400 (S_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: 138 Temperature: 1.100000 Total energy: -904.089970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.089970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.489970 (E_RNA) where: Base-Base interactions energy: -527.531 where: short stacking energy: -216.156 Base-Backbone interact. energy: 1.665 local terms energy: -248.624196 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -58.128 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -829.128837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.128837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.328837 (E_RNA) where: Base-Base interactions energy: -480.292 where: short stacking energy: -180.978 Base-Backbone interact. energy: -0.855 local terms energy: -220.181795 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -852.482263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.482263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.682263 (E_RNA) where: Base-Base interactions energy: -493.666 where: short stacking energy: -207.562 Base-Backbone interact. energy: -1.428 local terms energy: -229.587535 where: bonds (distance) C4'-P energy: -49.442 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -58.495 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -739.440904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.440904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.640904 (E_RNA) where: Base-Base interactions energy: -417.943 where: short stacking energy: -180.604 Base-Backbone interact. energy: 2.669 local terms energy: -196.367190 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: -127.800 (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: 138 Temperature: 1.300000 Total energy: -618.872420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.872420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.072420 (E_RNA) where: Base-Base interactions energy: -327.222 where: short stacking energy: -143.358 Base-Backbone interact. energy: -0.436 local terms energy: -199.414826 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -31.195 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -573.071218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.071218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.471218 (E_RNA) where: Base-Base interactions energy: -309.343 where: short stacking energy: -137.092 Base-Backbone interact. energy: -0.965 local terms energy: -169.163162 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: -93.600 (S_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: 139 Temperature: 0.900000 Total energy: -1037.283151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.283151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.683151 (E_RNA) where: Base-Base interactions energy: -630.798 where: short stacking energy: -291.867 Base-Backbone interact. energy: -0.558 local terms energy: -294.326864 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -60.694 flat angles P-C4'-P energy: -46.856 tors. eta vs tors. theta energy: -79.570 Dist. restrs. and SS energy: -111.600 (S_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: 139 Temperature: 0.950000 Total energy: -1014.404434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.404434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.004434 (E_RNA) where: Base-Base interactions energy: -624.132 where: short stacking energy: -285.749 Base-Backbone interact. energy: -1.519 local terms energy: -284.353435 where: bonds (distance) C4'-P energy: -53.660 bonds (distance) P-C4' energy: -39.083 flat angles C4'-P-C4' energy: -58.595 flat angles P-C4'-P energy: -45.711 tors. eta vs tors. theta energy: -87.304 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -992.852302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.852302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.852302 (E_RNA) where: Base-Base interactions energy: -614.168 where: short stacking energy: -248.594 Base-Backbone interact. energy: -0.969 local terms energy: -251.714794 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -71.447 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -990.307944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.307944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.907944 (E_RNA) where: Base-Base interactions energy: -595.527 where: short stacking energy: -258.456 Base-Backbone interact. energy: -0.034 local terms energy: -281.346884 where: bonds (distance) C4'-P energy: -51.889 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -60.437 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -81.194 Dist. restrs. and SS energy: -113.400 (S_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: 139 Temperature: 1.100000 Total energy: -925.026847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.026847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.226847 (E_RNA) where: Base-Base interactions energy: -551.892 where: short stacking energy: -243.459 Base-Backbone interact. energy: -0.595 local terms energy: -244.739989 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -55.205 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -56.533 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -835.802540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.802540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.002540 (E_RNA) where: Base-Base interactions energy: -488.080 where: short stacking energy: -208.653 Base-Backbone interact. energy: -1.109 local terms energy: -218.813484 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -789.497533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.497533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.897533 (E_RNA) where: Base-Base interactions energy: -437.611 where: short stacking energy: -205.466 Base-Backbone interact. energy: -1.118 local terms energy: -221.169214 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: -129.600 (S_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: 139 Temperature: 1.250000 Total energy: -759.575291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.575291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.575291 (E_RNA) where: Base-Base interactions energy: -410.684 where: short stacking energy: -171.677 Base-Backbone interact. energy: -0.466 local terms energy: -222.425860 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -55.998 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -598.888387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.888387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.288387 (E_RNA) where: Base-Base interactions energy: -321.714 where: short stacking energy: -144.035 Base-Backbone interact. energy: 1.097 local terms energy: -184.671019 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -577.133261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.133261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.133261 (E_RNA) where: Base-Base interactions energy: -310.947 where: short stacking energy: -132.896 Base-Backbone interact. energy: 0.732 local terms energy: -176.918136 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1037.498641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.498641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.498641 (E_RNA) where: Base-Base interactions energy: -637.356 where: short stacking energy: -277.561 Base-Backbone interact. energy: -0.235 local terms energy: -291.907875 where: bonds (distance) C4'-P energy: -54.781 bonds (distance) P-C4' energy: -55.496 flat angles C4'-P-C4' energy: -64.381 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -78.887 Dist. restrs. and SS energy: -108.000 (S_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: 140 Temperature: 0.950000 Total energy: -1008.530313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.530313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.530313 (E_RNA) where: Base-Base interactions energy: -615.805 where: short stacking energy: -275.269 Base-Backbone interact. energy: -0.996 local terms energy: -283.729096 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -54.183 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -82.646 Dist. restrs. and SS energy: -108.000 (S_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: 140 Temperature: 1.000000 Total energy: -984.254552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.254552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.054552 (E_RNA) where: Base-Base interactions energy: -602.874 where: short stacking energy: -243.439 Base-Backbone interact. energy: -1.146 local terms energy: -256.034307 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -53.502 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1016.314430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.314430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.714430 (E_RNA) where: Base-Base interactions energy: -617.850 where: short stacking energy: -273.425 Base-Backbone interact. energy: -2.350 local terms energy: -284.515180 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -49.817 flat angles C4'-P-C4' energy: -63.599 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -80.253 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -873.115054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.115054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.915054 (E_RNA) where: Base-Base interactions energy: -480.656 where: short stacking energy: -219.894 Base-Backbone interact. energy: -0.437 local terms energy: -267.821302 where: bonds (distance) C4'-P energy: -58.700 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -59.276 Dist. restrs. and SS energy: -124.200 (S_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: 140 Temperature: 1.150000 Total energy: -906.873470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.873470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.273470 (E_RNA) where: Base-Base interactions energy: -545.577 where: short stacking energy: -241.390 Base-Backbone interact. energy: -0.981 local terms energy: -230.715285 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -58.098 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -59.132 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -761.732207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.732207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.732207 (E_RNA) where: Base-Base interactions energy: -422.373 where: short stacking energy: -180.811 Base-Backbone interact. energy: -1.328 local terms energy: -212.031284 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -759.430218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.430218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.430218 (E_RNA) where: Base-Base interactions energy: -429.783 where: short stacking energy: -174.335 Base-Backbone interact. energy: 0.351 local terms energy: -203.997764 where: bonds (distance) C4'-P energy: -48.854 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -638.230522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.230522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.630522 (E_RNA) where: Base-Base interactions energy: -338.524 where: short stacking energy: -152.245 Base-Backbone interact. energy: 1.585 local terms energy: -207.691965 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -568.064068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.064068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.464068 (E_RNA) where: Base-Base interactions energy: -289.300 where: short stacking energy: -135.180 Base-Backbone interact. energy: 1.322 local terms energy: -186.485245 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1059.144189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.144189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.544189 (E_RNA) where: Base-Base interactions energy: -633.331 where: short stacking energy: -281.811 Base-Backbone interact. energy: 0.030 local terms energy: -314.243278 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -58.656 flat angles C4'-P-C4' energy: -66.772 flat angles P-C4'-P energy: -45.210 tors. eta vs tors. theta energy: -86.256 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1012.697567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.697567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.097567 (E_RNA) where: Base-Base interactions energy: -612.246 where: short stacking energy: -257.219 Base-Backbone interact. energy: 0.468 local terms energy: -271.318830 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -67.298 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -990.891482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.891482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.091482 (E_RNA) where: Base-Base interactions energy: -606.706 where: short stacking energy: -267.565 Base-Backbone interact. energy: -0.813 local terms energy: -273.572197 where: bonds (distance) C4'-P energy: -57.225 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -77.913 Dist. restrs. and SS energy: -109.800 (S_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: 141 Temperature: 1.050000 Total energy: -1006.834108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.834108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.034108 (E_RNA) where: Base-Base interactions energy: -606.657 where: short stacking energy: -273.357 Base-Backbone interact. energy: -1.404 local terms energy: -288.972361 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -60.991 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -84.483 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -894.537248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.537248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.537248 (E_RNA) where: Base-Base interactions energy: -519.866 where: short stacking energy: -219.974 Base-Backbone interact. energy: -0.767 local terms energy: -247.904438 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -57.996 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -40.580 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: -126.000 (S_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: 141 Temperature: 1.150000 Total energy: -893.226211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.226211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.626211 (E_RNA) where: Base-Base interactions energy: -537.669 where: short stacking energy: -235.346 Base-Backbone interact. energy: -0.626 local terms energy: -225.330802 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -60.692 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -762.794591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.794591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.794591 (E_RNA) where: Base-Base interactions energy: -407.982 where: short stacking energy: -192.448 Base-Backbone interact. energy: -0.505 local terms energy: -228.307514 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: -126.000 (S_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: 141 Temperature: 1.250000 Total energy: -740.646258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.646258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.846258 (E_RNA) where: Base-Base interactions energy: -404.599 where: short stacking energy: -174.549 Base-Backbone interact. energy: -0.775 local terms energy: -207.471492 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -54.799 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: -127.800 (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: 141 Temperature: 1.300000 Total energy: -604.318440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.318440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.518440 (E_RNA) where: Base-Base interactions energy: -312.147 where: short stacking energy: -136.899 Base-Backbone interact. energy: -0.882 local terms energy: -199.489326 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -601.418682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.418682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.618682 (E_RNA) where: Base-Base interactions energy: -314.110 where: short stacking energy: -139.660 Base-Backbone interact. energy: -0.422 local terms energy: -195.086782 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -43.325 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: -91.800 (S_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: 142 Temperature: 0.900000 Total energy: -1047.178514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.178514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.378514 (E_RNA) where: Base-Base interactions energy: -636.002 where: short stacking energy: -276.915 Base-Backbone interact. energy: -1.458 local terms energy: -299.918941 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -62.658 flat angles C4'-P-C4' energy: -58.046 flat angles P-C4'-P energy: -45.710 tors. eta vs tors. theta energy: -77.781 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1017.046786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.046786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.446786 (E_RNA) where: Base-Base interactions energy: -610.742 where: short stacking energy: -254.585 Base-Backbone interact. energy: -1.766 local terms energy: -274.938676 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -56.571 flat angles P-C4'-P energy: -44.767 tors. eta vs tors. theta energy: -73.136 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1007.525323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.525323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.525323 (E_RNA) where: Base-Base interactions energy: -606.338 where: short stacking energy: -270.821 Base-Backbone interact. energy: -0.071 local terms energy: -293.116589 where: bonds (distance) C4'-P energy: -51.344 bonds (distance) P-C4' energy: -56.600 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -82.441 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -983.724825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.724825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.924825 (E_RNA) where: Base-Base interactions energy: -604.613 where: short stacking energy: -255.005 Base-Backbone interact. energy: -1.765 local terms energy: -267.546783 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -70.151 Dist. restrs. and SS energy: -109.800 (S_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: 142 Temperature: 1.100000 Total energy: -923.901771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.901771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.101771 (E_RNA) where: Base-Base interactions energy: -542.738 where: short stacking energy: -235.497 Base-Backbone interact. energy: -0.792 local terms energy: -252.571319 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -63.454 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -897.141098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.141098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.141098 (E_RNA) where: Base-Base interactions energy: -540.443 where: short stacking energy: -223.835 Base-Backbone interact. energy: 1.873 local terms energy: -232.570888 where: bonds (distance) C4'-P energy: -49.381 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -768.460790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.460790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.460790 (E_RNA) where: Base-Base interactions energy: -425.601 where: short stacking energy: -184.679 Base-Backbone interact. energy: 3.884 local terms energy: -220.743529 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -56.628 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -755.257266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.257266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.257266 (E_RNA) where: Base-Base interactions energy: -395.852 where: short stacking energy: -176.708 Base-Backbone interact. energy: -1.054 local terms energy: -232.351409 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -54.664 flat angles C4'-P-C4' energy: -59.971 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -606.733089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.733089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.733089 (E_RNA) where: Base-Base interactions energy: -332.889 where: short stacking energy: -145.973 Base-Backbone interact. energy: 2.479 local terms energy: -186.322484 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: -90.000 (S_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: 142 Temperature: 1.350000 Total energy: -565.884695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.884695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.884695 (E_RNA) where: Base-Base interactions energy: -328.926 where: short stacking energy: -139.489 Base-Backbone interact. energy: 0.885 local terms energy: -147.844115 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -21.259 Dist. restrs. and SS energy: -90.000 (S_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: 143 Temperature: 0.900000 Total energy: -1036.573487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.573487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.973487 (E_RNA) where: Base-Base interactions energy: -640.132 where: short stacking energy: -285.409 Base-Backbone interact. energy: -1.520 local terms energy: -283.321641 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -59.982 flat angles C4'-P-C4' energy: -60.523 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -82.446 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1005.737256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.737256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.937256 (E_RNA) where: Base-Base interactions energy: -611.543 where: short stacking energy: -248.849 Base-Backbone interact. energy: 1.887 local terms energy: -268.280418 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -60.239 flat angles P-C4'-P energy: -43.046 tors. eta vs tors. theta energy: -69.727 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1033.885971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.885971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.285971 (E_RNA) where: Base-Base interactions energy: -608.664 where: short stacking energy: -279.937 Base-Backbone interact. energy: -0.498 local terms energy: -313.123845 where: bonds (distance) C4'-P energy: -59.960 bonds (distance) P-C4' energy: -58.739 flat angles C4'-P-C4' energy: -64.619 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -91.934 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -958.506211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.506211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.706211 (E_RNA) where: Base-Base interactions energy: -574.203 where: short stacking energy: -261.968 Base-Backbone interact. energy: 1.876 local terms energy: -276.379373 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -60.141 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -76.216 Dist. restrs. and SS energy: -109.800 (S_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: 143 Temperature: 1.100000 Total energy: -920.327980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.327980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.527980 (E_RNA) where: Base-Base interactions energy: -542.395 where: short stacking energy: -223.905 Base-Backbone interact. energy: -0.573 local terms energy: -249.559543 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -62.171 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -886.941002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.941002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.941002 (E_RNA) where: Base-Base interactions energy: -522.915 where: short stacking energy: -211.336 Base-Backbone interact. energy: -0.400 local terms energy: -237.625613 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -58.027 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -760.045298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.045298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.245298 (E_RNA) where: Base-Base interactions energy: -418.469 where: short stacking energy: -175.254 Base-Backbone interact. energy: -1.787 local terms energy: -211.988939 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -748.842411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.842411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.042411 (E_RNA) where: Base-Base interactions energy: -402.126 where: short stacking energy: -179.823 Base-Backbone interact. energy: -0.310 local terms energy: -218.606382 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -60.522 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -589.634966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.634966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.034966 (E_RNA) where: Base-Base interactions energy: -298.816 where: short stacking energy: -136.719 Base-Backbone interact. energy: -0.832 local terms energy: -196.386364 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -49.718 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: -93.600 (S_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: 143 Temperature: 1.350000 Total energy: -631.258810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.258810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.458810 (E_RNA) where: Base-Base interactions energy: -338.834 where: short stacking energy: -156.385 Base-Backbone interact. energy: 3.715 local terms energy: -204.339655 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: -91.800 (S_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: 144 Temperature: 0.900000 Total energy: -1059.361859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.361859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.561859 (E_RNA) where: Base-Base interactions energy: -655.266 where: short stacking energy: -290.541 Base-Backbone interact. energy: -1.366 local terms energy: -292.929948 where: bonds (distance) C4'-P energy: -59.725 bonds (distance) P-C4' energy: -59.749 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -39.250 tors. eta vs tors. theta energy: -79.313 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1022.283243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.283243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.083243 (E_RNA) where: Base-Base interactions energy: -616.946 where: short stacking energy: -248.838 Base-Backbone interact. energy: -0.310 local terms energy: -280.827287 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -50.173 tors. eta vs tors. theta energy: -62.635 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1019.012847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.012847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.212847 (E_RNA) where: Base-Base interactions energy: -618.507 where: short stacking energy: -272.981 Base-Backbone interact. energy: -0.517 local terms energy: -290.188667 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -44.066 tors. eta vs tors. theta energy: -83.661 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -974.854049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.854049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.054049 (E_RNA) where: Base-Base interactions energy: -592.323 where: short stacking energy: -259.355 Base-Backbone interact. energy: 0.841 local terms energy: -273.572199 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -58.388 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -79.477 Dist. restrs. and SS energy: -109.800 (S_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: 144 Temperature: 1.100000 Total energy: -907.654492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.654492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.654492 (E_RNA) where: Base-Base interactions energy: -528.620 where: short stacking energy: -206.800 Base-Backbone interact. energy: -1.583 local terms energy: -251.451203 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -40.535 tors. eta vs tors. theta energy: -59.175 Dist. restrs. and SS energy: -126.000 (S_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: 144 Temperature: 1.150000 Total energy: -898.874357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.874357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.874357 (E_RNA) where: Base-Base interactions energy: -524.265 where: short stacking energy: -210.767 Base-Backbone interact. energy: -0.866 local terms energy: -247.743637 where: bonds (distance) C4'-P energy: -56.208 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -56.180 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -58.990 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -777.606559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.606559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.406559 (E_RNA) where: Base-Base interactions energy: -431.922 where: short stacking energy: -188.941 Base-Backbone interact. energy: 2.751 local terms energy: -224.235845 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -50.757 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -762.835890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.835890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.235890 (E_RNA) where: Base-Base interactions energy: -434.611 where: short stacking energy: -194.552 Base-Backbone interact. energy: -0.248 local terms energy: -198.376959 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -581.124113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.124113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.524113 (E_RNA) where: Base-Base interactions energy: -303.760 where: short stacking energy: -144.069 Base-Backbone interact. energy: 5.559 local terms energy: -189.323190 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -52.428 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -577.484072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.484072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.084072 (E_RNA) where: Base-Base interactions energy: -284.818 where: short stacking energy: -128.753 Base-Backbone interact. energy: 0.161 local terms energy: -206.427510 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -49.320 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: -86.400 (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: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1051.777472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.777472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.177472 (E_RNA) where: Base-Base interactions energy: -638.234 where: short stacking energy: -295.751 Base-Backbone interact. energy: -0.848 local terms energy: -301.094592 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -59.354 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -85.680 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1031.890743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.890743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.690743 (E_RNA) where: Base-Base interactions energy: -618.270 where: short stacking energy: -272.964 Base-Backbone interact. energy: -1.035 local terms energy: -306.384968 where: bonds (distance) C4'-P energy: -57.466 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -65.641 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -84.774 Dist. restrs. and SS energy: -106.200 (S_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: 145 Temperature: 1.000000 Total energy: -1001.143091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.143091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.543091 (E_RNA) where: Base-Base interactions energy: -607.059 where: short stacking energy: -260.386 Base-Backbone interact. energy: -0.861 local terms energy: -263.623704 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -68.771 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -965.889303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.889303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.889303 (E_RNA) where: Base-Base interactions energy: -595.253 where: short stacking energy: -256.889 Base-Backbone interact. energy: -0.140 local terms energy: -262.496534 where: bonds (distance) C4'-P energy: -49.831 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -80.105 Dist. restrs. and SS energy: -108.000 (S_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: 145 Temperature: 1.100000 Total energy: -912.327904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.327904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.727904 (E_RNA) where: Base-Base interactions energy: -524.696 where: short stacking energy: -219.786 Base-Backbone interact. energy: 0.362 local terms energy: -258.393187 where: bonds (distance) C4'-P energy: -52.337 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -54.614 Dist. restrs. and SS energy: -129.600 (S_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: 145 Temperature: 1.150000 Total energy: -876.919812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.919812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.319812 (E_RNA) where: Base-Base interactions energy: -516.183 where: short stacking energy: -210.113 Base-Backbone interact. energy: -0.794 local terms energy: -239.342579 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -54.932 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -783.355638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.355638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.755638 (E_RNA) where: Base-Base interactions energy: -423.691 where: short stacking energy: -177.073 Base-Backbone interact. energy: 0.162 local terms energy: -230.225661 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -776.476620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.476620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.476620 (E_RNA) where: Base-Base interactions energy: -416.594 where: short stacking energy: -184.159 Base-Backbone interact. energy: -1.267 local terms energy: -232.616163 where: bonds (distance) C4'-P energy: -38.005 bonds (distance) P-C4' energy: -54.960 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -555.824979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.824979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.224979 (E_RNA) where: Base-Base interactions energy: -287.559 where: short stacking energy: -135.289 Base-Backbone interact. energy: -1.113 local terms energy: -173.552259 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -26.204 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -570.769874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.769874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.769874 (E_RNA) where: Base-Base interactions energy: -288.873 where: short stacking energy: -135.654 Base-Backbone interact. energy: -0.745 local terms energy: -191.151042 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: -90.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1059.921414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.921414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.921414 (E_RNA) where: Base-Base interactions energy: -642.045 where: short stacking energy: -280.561 Base-Backbone interact. energy: 0.664 local terms energy: -310.540811 where: bonds (distance) C4'-P energy: -59.781 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -45.880 tors. eta vs tors. theta energy: -87.794 Dist. restrs. and SS energy: -108.000 (S_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: 146 Temperature: 0.950000 Total energy: -1032.610983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.610983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.210983 (E_RNA) where: Base-Base interactions energy: -627.949 where: short stacking energy: -278.176 Base-Backbone interact. energy: -0.290 local terms energy: -290.971857 where: bonds (distance) C4'-P energy: -54.162 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -83.632 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -990.178064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.178064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.978064 (E_RNA) where: Base-Base interactions energy: -600.304 where: short stacking energy: -273.443 Base-Backbone interact. energy: 2.146 local terms energy: -285.820368 where: bonds (distance) C4'-P energy: -53.676 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -41.854 tors. eta vs tors. theta energy: -80.331 Dist. restrs. and SS energy: -106.200 (S_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: 146 Temperature: 1.050000 Total energy: -987.149528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.149528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.549528 (E_RNA) where: Base-Base interactions energy: -579.074 where: short stacking energy: -243.781 Base-Backbone interact. energy: 1.297 local terms energy: -279.772577 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -69.894 Dist. restrs. and SS energy: -129.600 (S_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: 146 Temperature: 1.100000 Total energy: -917.071293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.071293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.471293 (E_RNA) where: Base-Base interactions energy: -542.493 where: short stacking energy: -229.057 Base-Backbone interact. energy: 0.152 local terms energy: -245.130329 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -60.081 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -56.092 Dist. restrs. and SS energy: -129.600 (S_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: 146 Temperature: 1.150000 Total energy: -909.518386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.518386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.918386 (E_RNA) where: Base-Base interactions energy: -531.555 where: short stacking energy: -234.369 Base-Backbone interact. energy: -0.034 local terms energy: -248.329462 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -59.403 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -785.815964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.815964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.215964 (E_RNA) where: Base-Base interactions energy: -433.648 where: short stacking energy: -180.221 Base-Backbone interact. energy: 0.339 local terms energy: -222.906777 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -761.725589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.725589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.125589 (E_RNA) where: Base-Base interactions energy: -425.940 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.991 local terms energy: -205.194477 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -595.497257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.497257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.297257 (E_RNA) where: Base-Base interactions energy: -343.669 where: short stacking energy: -137.731 Base-Backbone interact. energy: -0.982 local terms energy: -162.646082 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -14.463 Dist. restrs. and SS energy: -88.200 (S_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: 146 Temperature: 1.350000 Total energy: -594.032782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.032782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.432782 (E_RNA) where: Base-Base interactions energy: -324.027 where: short stacking energy: -138.889 Base-Backbone interact. energy: -0.357 local terms energy: -176.049356 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1058.518630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.518630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.918630 (E_RNA) where: Base-Base interactions energy: -647.732 where: short stacking energy: -288.232 Base-Backbone interact. energy: -0.267 local terms energy: -298.919454 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -64.966 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -83.699 Dist. restrs. and SS energy: -111.600 (S_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: 147 Temperature: 0.950000 Total energy: -1026.055719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.055719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.255719 (E_RNA) where: Base-Base interactions energy: -627.614 where: short stacking energy: -280.773 Base-Backbone interact. energy: 1.518 local terms energy: -290.159744 where: bonds (distance) C4'-P energy: -52.744 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -66.377 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -82.254 Dist. restrs. and SS energy: -109.800 (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: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1013.390859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.390859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.590859 (E_RNA) where: Base-Base interactions energy: -610.289 where: short stacking energy: -250.920 Base-Backbone interact. energy: -0.016 local terms energy: -293.286231 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -51.620 tors. eta vs tors. theta energy: -80.728 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -993.207494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.207494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.607494 (E_RNA) where: Base-Base interactions energy: -584.898 where: short stacking energy: -235.178 Base-Backbone interact. energy: 0.648 local terms energy: -279.357641 where: bonds (distance) C4'-P energy: -49.070 bonds (distance) P-C4' energy: -59.400 flat angles C4'-P-C4' energy: -65.155 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -65.467 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -899.036119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.036119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.236119 (E_RNA) where: Base-Base interactions energy: -534.410 where: short stacking energy: -218.497 Base-Backbone interact. energy: 0.839 local terms energy: -237.665178 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -910.997208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.997208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.397208 (E_RNA) where: Base-Base interactions energy: -533.010 where: short stacking energy: -217.928 Base-Backbone interact. energy: -1.029 local terms energy: -247.358241 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -54.999 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -812.720304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.720304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.520304 (E_RNA) where: Base-Base interactions energy: -468.062 where: short stacking energy: -194.796 Base-Backbone interact. energy: -0.715 local terms energy: -219.743655 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -765.084813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.084813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.684813 (E_RNA) where: Base-Base interactions energy: -421.472 where: short stacking energy: -180.771 Base-Backbone interact. energy: 0.692 local terms energy: -221.904859 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -613.781832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.781832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.981832 (E_RNA) where: Base-Base interactions energy: -329.412 where: short stacking energy: -165.228 Base-Backbone interact. energy: -1.396 local terms energy: -191.174425 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -567.287203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.287203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.487203 (E_RNA) where: Base-Base interactions energy: -307.359 where: short stacking energy: -143.678 Base-Backbone interact. energy: 1.024 local terms energy: -169.152461 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: -91.800 (S_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: 148 Temperature: 0.900000 Total energy: -1058.167631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.167631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.567631 (E_RNA) where: Base-Base interactions energy: -636.399 where: short stacking energy: -298.788 Base-Backbone interact. energy: 0.208 local terms energy: -310.377066 where: bonds (distance) C4'-P energy: -59.038 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -63.768 flat angles P-C4'-P energy: -50.134 tors. eta vs tors. theta energy: -83.028 Dist. restrs. and SS energy: -111.600 (S_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: 148 Temperature: 0.950000 Total energy: -1008.448216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.448216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.648216 (E_RNA) where: Base-Base interactions energy: -611.157 where: short stacking energy: -273.637 Base-Backbone interact. energy: -1.067 local terms energy: -286.424158 where: bonds (distance) C4'-P energy: -53.160 bonds (distance) P-C4' energy: -54.822 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -80.212 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -994.766673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.766673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.966673 (E_RNA) where: Base-Base interactions energy: -600.347 where: short stacking energy: -248.855 Base-Backbone interact. energy: -0.764 local terms energy: -265.855430 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -45.955 tors. eta vs tors. theta energy: -70.370 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -986.651432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.651432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.051432 (E_RNA) where: Base-Base interactions energy: -600.201 where: short stacking energy: -268.885 Base-Backbone interact. energy: -0.082 local terms energy: -274.769010 where: bonds (distance) C4'-P energy: -53.698 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -53.331 flat angles P-C4'-P energy: -34.462 tors. eta vs tors. theta energy: -80.961 Dist. restrs. and SS energy: -111.600 (S_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: 148 Temperature: 1.100000 Total energy: -917.466290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.466290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.866290 (E_RNA) where: Base-Base interactions energy: -533.585 where: short stacking energy: -216.928 Base-Backbone interact. energy: -1.499 local terms energy: -252.783018 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -62.602 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -63.122 Dist. restrs. and SS energy: -129.600 (S_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: 148 Temperature: 1.150000 Total energy: -889.667595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.667595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.067595 (E_RNA) where: Base-Base interactions energy: -530.061 where: short stacking energy: -214.123 Base-Backbone interact. energy: -0.126 local terms energy: -229.880477 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -52.348 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -808.561917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.561917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.761917 (E_RNA) where: Base-Base interactions energy: -465.070 where: short stacking energy: -194.655 Base-Backbone interact. energy: -0.531 local terms energy: -215.161244 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -785.812030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.812030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.612030 (E_RNA) where: Base-Base interactions energy: -433.698 where: short stacking energy: -183.297 Base-Backbone interact. energy: -0.790 local terms energy: -227.124392 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -589.511009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.511009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.711009 (E_RNA) where: Base-Base interactions energy: -315.683 where: short stacking energy: -143.004 Base-Backbone interact. energy: 10.044 local terms energy: -192.072178 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -590.696114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.696114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.696114 (E_RNA) where: Base-Base interactions energy: -304.866 where: short stacking energy: -137.845 Base-Backbone interact. energy: -1.145 local terms energy: -194.685460 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -58.625 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: -90.000 (S_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: 149 Temperature: 0.900000 Total energy: -1068.754521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.754521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.354521 (E_RNA) where: Base-Base interactions energy: -649.728 where: short stacking energy: -290.657 Base-Backbone interact. energy: -0.462 local terms energy: -305.165109 where: bonds (distance) C4'-P energy: -51.080 bonds (distance) P-C4' energy: -60.029 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -49.105 tors. eta vs tors. theta energy: -87.290 Dist. restrs. and SS energy: -113.400 (S_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: 149 Temperature: 0.950000 Total energy: -1007.941677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.941677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.141677 (E_RNA) where: Base-Base interactions energy: -604.042 where: short stacking energy: -260.702 Base-Backbone interact. energy: -0.598 local terms energy: -293.501524 where: bonds (distance) C4'-P energy: -55.910 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -66.048 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -77.956 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1007.387263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.387263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.587263 (E_RNA) where: Base-Base interactions energy: -591.773 where: short stacking energy: -254.891 Base-Backbone interact. energy: -0.025 local terms energy: -287.789145 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -61.894 flat angles C4'-P-C4' energy: -63.960 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -75.045 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -985.014737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.014737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.614737 (E_RNA) where: Base-Base interactions energy: -604.162 where: short stacking energy: -260.262 Base-Backbone interact. energy: -0.605 local terms energy: -266.847818 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -74.291 Dist. restrs. and SS energy: -113.400 (S_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: 149 Temperature: 1.100000 Total energy: -922.070702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.070702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.270702 (E_RNA) where: Base-Base interactions energy: -540.784 where: short stacking energy: -229.501 Base-Backbone interact. energy: -0.522 local terms energy: -252.964690 where: bonds (distance) C4'-P energy: -58.474 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -54.635 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -842.849396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.849396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.849396 (E_RNA) where: Base-Base interactions energy: -500.868 where: short stacking energy: -197.785 Base-Backbone interact. energy: -1.170 local terms energy: -214.811417 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: -126.000 (S_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: 149 Temperature: 1.200000 Total energy: -851.056847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.056847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.056847 (E_RNA) where: Base-Base interactions energy: -502.100 where: short stacking energy: -208.088 Base-Backbone interact. energy: -1.420 local terms energy: -221.537212 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -784.935498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.935498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.935498 (E_RNA) where: Base-Base interactions energy: -438.442 where: short stacking energy: -196.859 Base-Backbone interact. energy: -1.386 local terms energy: -219.107215 where: bonds (distance) C4'-P energy: -47.252 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -604.152379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.152379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.152379 (E_RNA) where: Base-Base interactions energy: -320.588 where: short stacking energy: -137.727 Base-Backbone interact. energy: 1.187 local terms energy: -194.750555 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: -90.000 (S_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: 149 Temperature: 1.350000 Total energy: -575.734088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.734088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.534088 (E_RNA) where: Base-Base interactions energy: -306.509 where: short stacking energy: -151.699 Base-Backbone interact. energy: 5.132 local terms energy: -186.157737 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: -88.200 (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: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1029.435380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.435380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.435380 (E_RNA) where: Base-Base interactions energy: -632.138 where: short stacking energy: -267.126 Base-Backbone interact. energy: -0.824 local terms energy: -288.473331 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -58.930 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -76.613 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1024.558082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.558082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.158082 (E_RNA) where: Base-Base interactions energy: -617.804 where: short stacking energy: -270.446 Base-Backbone interact. energy: -0.832 local terms energy: -292.521991 where: bonds (distance) C4'-P energy: -54.182 bonds (distance) P-C4' energy: -56.741 flat angles C4'-P-C4' energy: -61.717 flat angles P-C4'-P energy: -40.737 tors. eta vs tors. theta energy: -79.146 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. 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: -991.333343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.333343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.533343 (E_RNA) where: Base-Base interactions energy: -601.545 where: short stacking energy: -268.777 Base-Backbone interact. energy: -0.781 local terms energy: -279.206893 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -61.352 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -79.412 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -979.702680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.702680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.302680 (E_RNA) where: Base-Base interactions energy: -586.268 where: short stacking energy: -252.592 Base-Backbone interact. energy: -0.640 local terms energy: -270.394965 where: bonds (distance) C4'-P energy: -58.091 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -63.285 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -65.436 Dist. restrs. and SS energy: -122.400 (S_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: 150 Temperature: 1.100000 Total energy: -935.255662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.255662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.255662 (E_RNA) where: Base-Base interactions energy: -551.459 where: short stacking energy: -241.370 Base-Backbone interact. energy: -0.263 local terms energy: -257.532994 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -51.347 flat angles C4'-P-C4' energy: -59.449 flat angles P-C4'-P energy: -42.559 tors. eta vs tors. theta energy: -62.139 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -796.230522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.230522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.230522 (E_RNA) where: Base-Base interactions energy: -433.960 where: short stacking energy: -196.335 Base-Backbone interact. energy: 0.551 local terms energy: -236.821672 where: bonds (distance) C4'-P energy: -48.673 bonds (distance) P-C4' energy: -48.062 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -54.677 Dist. restrs. and SS energy: -126.000 (S_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: 150 Temperature: 1.200000 Total energy: -879.392019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.392019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.392019 (E_RNA) where: Base-Base interactions energy: -527.742 where: short stacking energy: -218.773 Base-Backbone interact. energy: -0.539 local terms energy: -225.111187 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -777.047020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.047020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.247020 (E_RNA) where: Base-Base interactions energy: -451.875 where: short stacking energy: -181.339 Base-Backbone interact. energy: 0.186 local terms energy: -197.557882 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -50.383 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: -127.800 (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: 150 Temperature: 1.300000 Total energy: -588.311724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.311724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.911724 (E_RNA) where: Base-Base interactions energy: -326.101 where: short stacking energy: -140.490 Base-Backbone interact. energy: 1.260 local terms energy: -177.071277 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: -86.400 (S_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: -573.989787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.989787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.189787 (E_RNA) where: Base-Base interactions energy: -296.964 where: short stacking energy: -135.893 Base-Backbone interact. energy: -1.908 local terms energy: -183.317922 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: -91.800 (S_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: 151 Temperature: 0.900000 Total energy: -1029.087745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.087745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.687745 (E_RNA) where: Base-Base interactions energy: -612.531 where: short stacking energy: -266.312 Base-Backbone interact. energy: 0.477 local terms energy: -303.633896 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -64.109 flat angles P-C4'-P energy: -46.524 tors. eta vs tors. theta energy: -76.319 Dist. restrs. and SS energy: -113.400 (S_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: -1015.389021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.389021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.789021 (E_RNA) where: Base-Base interactions energy: -613.237 where: short stacking energy: -267.546 Base-Backbone interact. energy: 0.647 local terms energy: -291.198757 where: bonds (distance) C4'-P energy: -57.541 bonds (distance) P-C4' energy: -56.168 flat angles C4'-P-C4' energy: -60.175 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -81.020 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1003.931252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.931252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.931252 (E_RNA) where: Base-Base interactions energy: -610.458 where: short stacking energy: -272.671 Base-Backbone interact. energy: -1.073 local terms energy: -284.400863 where: bonds (distance) C4'-P energy: -56.609 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -60.655 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -79.861 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -981.896166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.896166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.096166 (E_RNA) where: Base-Base interactions energy: -577.778 where: short stacking energy: -238.669 Base-Backbone interact. energy: -0.974 local terms energy: -275.344305 where: bonds (distance) C4'-P energy: -60.508 bonds (distance) P-C4' energy: -53.080 flat angles C4'-P-C4' energy: -57.350 flat angles P-C4'-P energy: -43.450 tors. eta vs tors. theta energy: -60.956 Dist. restrs. and SS energy: -127.800 (S_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: 151 Temperature: 1.100000 Total energy: -925.976479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.976479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.976479 (E_RNA) where: Base-Base interactions energy: -544.768 where: short stacking energy: -225.987 Base-Backbone interact. energy: 0.174 local terms energy: -255.382953 where: bonds (distance) C4'-P energy: -57.220 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -53.819 Dist. restrs. and SS energy: -126.000 (S_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: -901.750742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.750742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.150742 (E_RNA) where: Base-Base interactions energy: -549.363 where: short stacking energy: -253.010 Base-Backbone interact. energy: 0.724 local terms energy: -232.511800 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -39.046 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -784.707310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.707310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.507310 (E_RNA) where: Base-Base interactions energy: -442.368 where: short stacking energy: -199.985 Base-Backbone interact. energy: -0.576 local terms energy: -217.563328 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -789.988147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.988147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.988147 (E_RNA) where: Base-Base interactions energy: -443.195 where: short stacking energy: -178.023 Base-Backbone interact. energy: -1.144 local terms energy: -219.649215 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -622.812660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.812660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.812660 (E_RNA) where: Base-Base interactions energy: -335.407 where: short stacking energy: -156.611 Base-Backbone interact. energy: 2.055 local terms energy: -199.460448 where: bonds (distance) C4'-P energy: -50.748 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: -90.000 (S_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: -580.956444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.956444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.756444 (E_RNA) where: Base-Base interactions energy: -319.762 where: short stacking energy: -148.951 Base-Backbone interact. energy: 3.354 local terms energy: -176.348917 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: -88.200 (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: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1034.539965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.539965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.739965 (E_RNA) where: Base-Base interactions energy: -627.285 where: short stacking energy: -276.965 Base-Backbone interact. energy: -0.172 local terms energy: -297.283414 where: bonds (distance) C4'-P energy: -60.895 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -80.752 Dist. restrs. and SS energy: -109.800 (S_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: 152 Temperature: 0.950000 Total energy: -1027.613378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.613378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.213378 (E_RNA) where: Base-Base interactions energy: -611.926 where: short stacking energy: -276.267 Base-Backbone interact. energy: -0.587 local terms energy: -301.699568 where: bonds (distance) C4'-P energy: -51.795 bonds (distance) P-C4' energy: -64.259 flat angles C4'-P-C4' energy: -59.191 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -87.054 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. 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: -1009.239784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.239784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.239784 (E_RNA) where: Base-Base interactions energy: -610.660 where: short stacking energy: -262.364 Base-Backbone interact. energy: -0.233 local terms energy: -290.346574 where: bonds (distance) C4'-P energy: -57.865 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -82.062 Dist. restrs. and SS energy: -108.000 (S_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: 152 Temperature: 1.050000 Total energy: -991.852235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.852235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.852235 (E_RNA) where: Base-Base interactions energy: -604.068 where: short stacking energy: -263.418 Base-Backbone interact. energy: -0.973 local terms energy: -260.811086 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -74.677 Dist. restrs. and SS energy: -126.000 (S_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: 152 Temperature: 1.100000 Total energy: -923.759451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.759451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.759451 (E_RNA) where: Base-Base interactions energy: -535.479 where: short stacking energy: -230.381 Base-Backbone interact. energy: -0.444 local terms energy: -261.836575 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -66.535 Dist. restrs. and SS energy: -126.000 (S_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: 152 Temperature: 1.150000 Total energy: -854.719395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.719395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.919395 (E_RNA) where: Base-Base interactions energy: -500.740 where: short stacking energy: -199.576 Base-Backbone interact. energy: -0.554 local terms energy: -225.625381 where: bonds (distance) C4'-P energy: -48.476 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -800.111811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.111811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.311811 (E_RNA) where: Base-Base interactions energy: -443.915 where: short stacking energy: -193.631 Base-Backbone interact. energy: 0.048 local terms energy: -228.444916 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -775.147105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.147105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.347105 (E_RNA) where: Base-Base interactions energy: -450.561 where: short stacking energy: -198.506 Base-Backbone interact. energy: -1.834 local terms energy: -194.952740 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -622.620641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.620641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.620641 (E_RNA) where: Base-Base interactions energy: -329.196 where: short stacking energy: -156.040 Base-Backbone interact. energy: 1.091 local terms energy: -204.516157 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -46.532 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: -90.000 (S_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: 152 Temperature: 1.350000 Total energy: -556.350804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.350804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.150804 (E_RNA) where: Base-Base interactions energy: -285.516 where: short stacking energy: -122.048 Base-Backbone interact. energy: -1.380 local terms energy: -181.254230 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: -88.200 (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: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1031.167716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.167716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.767716 (E_RNA) where: Base-Base interactions energy: -618.305 where: short stacking energy: -268.400 Base-Backbone interact. energy: -0.901 local terms energy: -298.561863 where: bonds (distance) C4'-P energy: -55.342 bonds (distance) P-C4' energy: -60.153 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -77.891 Dist. restrs. and SS energy: -113.400 (S_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: 153 Temperature: 0.950000 Total energy: -1026.445854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.445854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.845854 (E_RNA) where: Base-Base interactions energy: -607.998 where: short stacking energy: -265.218 Base-Backbone interact. energy: -1.331 local terms energy: -305.516408 where: bonds (distance) C4'-P energy: -60.157 bonds (distance) P-C4' energy: -47.782 flat angles C4'-P-C4' energy: -64.486 flat angles P-C4'-P energy: -46.634 tors. eta vs tors. theta energy: -86.456 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -998.903173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.903173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.303173 (E_RNA) where: Base-Base interactions energy: -616.452 where: short stacking energy: -272.452 Base-Backbone interact. energy: -0.535 local terms energy: -270.316910 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -59.825 flat angles P-C4'-P energy: -38.601 tors. eta vs tors. theta energy: -72.313 Dist. restrs. and SS energy: -111.600 (S_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: 153 Temperature: 1.050000 Total energy: -967.545109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.545109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.745109 (E_RNA) where: Base-Base interactions energy: -576.357 where: short stacking energy: -233.571 Base-Backbone interact. energy: -1.193 local terms energy: -262.194505 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -56.530 flat angles C4'-P-C4' energy: -65.130 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -65.802 Dist. restrs. and SS energy: -127.800 (S_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: 153 Temperature: 1.100000 Total energy: -928.996295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.996295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.396295 (E_RNA) where: Base-Base interactions energy: -543.369 where: short stacking energy: -246.457 Base-Backbone interact. energy: -0.180 local terms energy: -255.847714 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -67.263 Dist. restrs. and SS energy: -129.600 (S_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: 153 Temperature: 1.150000 Total energy: -847.527078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.527078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.727078 (E_RNA) where: Base-Base interactions energy: -490.243 where: short stacking energy: -187.812 Base-Backbone interact. energy: -0.083 local terms energy: -229.401550 where: bonds (distance) C4'-P energy: -49.426 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -63.194 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -785.947336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.947336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.147336 (E_RNA) where: Base-Base interactions energy: -418.006 where: short stacking energy: -178.392 Base-Backbone interact. energy: -0.445 local terms energy: -239.695956 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -30.462 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -767.746589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.746589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.746589 (E_RNA) where: Base-Base interactions energy: -442.584 where: short stacking energy: -191.054 Base-Backbone interact. energy: 2.843 local terms energy: -202.005924 where: bonds (distance) C4'-P energy: -45.520 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: -126.000 (S_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: -610.473113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.473113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.273113 (E_RNA) where: Base-Base interactions energy: -316.866 where: short stacking energy: -147.199 Base-Backbone interact. energy: -0.416 local terms energy: -204.990707 where: bonds (distance) C4'-P energy: -48.481 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -30.189 Dist. restrs. and SS energy: -88.200 (S_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: 153 Temperature: 1.350000 Total energy: -524.327018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.327018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.727018 (E_RNA) where: Base-Base interactions energy: -260.362 where: short stacking energy: -107.057 Base-Backbone interact. energy: 2.004 local terms energy: -172.369078 where: bonds (distance) C4'-P energy: -37.124 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1042.953300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.953300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.353300 (E_RNA) where: Base-Base interactions energy: -640.673 where: short stacking energy: -287.844 Base-Backbone interact. energy: -0.398 local terms energy: -290.282045 where: bonds (distance) C4'-P energy: -51.486 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -46.492 tors. eta vs tors. theta energy: -86.854 Dist. restrs. and SS energy: -111.600 (S_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: 154 Temperature: 0.950000 Total energy: -1018.557139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.557139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.957139 (E_RNA) where: Base-Base interactions energy: -621.253 where: short stacking energy: -280.177 Base-Backbone interact. energy: 5.013 local terms energy: -290.717227 where: bonds (distance) C4'-P energy: -58.260 bonds (distance) P-C4' energy: -55.964 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -79.215 Dist. restrs. and SS energy: -111.600 (S_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: 154 Temperature: 1.000000 Total energy: -999.667721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.667721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.067721 (E_RNA) where: Base-Base interactions energy: -603.736 where: short stacking energy: -254.009 Base-Backbone interact. energy: 1.430 local terms energy: -267.761541 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -65.342 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -66.641 Dist. restrs. and SS energy: -129.600 (S_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: -967.039582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.039582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.439582 (E_RNA) where: Base-Base interactions energy: -579.987 where: short stacking energy: -251.869 Base-Backbone interact. energy: -0.948 local terms energy: -283.504104 where: bonds (distance) C4'-P energy: -55.914 bonds (distance) P-C4' energy: -61.839 flat angles C4'-P-C4' energy: -60.360 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -67.123 Dist. restrs. and SS energy: -102.600 (S_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: 154 Temperature: 1.100000 Total energy: -933.878450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.878450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.278450 (E_RNA) where: Base-Base interactions energy: -558.957 where: short stacking energy: -233.354 Base-Backbone interact. energy: -0.575 local terms energy: -244.746545 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -60.469 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -60.488 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -858.712678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.712678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.912678 (E_RNA) where: Base-Base interactions energy: -504.908 where: short stacking energy: -210.809 Base-Backbone interact. energy: 0.484 local terms energy: -226.488669 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -59.077 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -782.700823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.700823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.900823 (E_RNA) where: Base-Base interactions energy: -445.276 where: short stacking energy: -193.987 Base-Backbone interact. energy: 0.198 local terms energy: -209.823114 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -770.633637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.633637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.033637 (E_RNA) where: Base-Base interactions energy: -422.841 where: short stacking energy: -164.141 Base-Backbone interact. energy: 1.123 local terms energy: -219.315452 where: bonds (distance) C4'-P energy: -52.075 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -57.290 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -621.861605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.861605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.861605 (E_RNA) where: Base-Base interactions energy: -323.879 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.288 local terms energy: -207.693871 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: -90.000 (S_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: 154 Temperature: 1.350000 Total energy: -555.073505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.073505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.073505 (E_RNA) where: Base-Base interactions energy: -298.351 where: short stacking energy: -133.481 Base-Backbone interact. energy: 0.681 local terms energy: -176.403622 where: bonds (distance) C4'-P energy: -43.474 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: -81.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1039.672682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.672682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.272682 (E_RNA) where: Base-Base interactions energy: -622.619 where: short stacking energy: -282.794 Base-Backbone interact. energy: -0.515 local terms energy: -303.139099 where: bonds (distance) C4'-P energy: -56.452 bonds (distance) P-C4' energy: -51.899 flat angles C4'-P-C4' energy: -65.166 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -88.447 Dist. restrs. and SS energy: -113.400 (S_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: 155 Temperature: 0.950000 Total energy: -1019.301835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.301835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.701835 (E_RNA) where: Base-Base interactions energy: -608.497 where: short stacking energy: -280.286 Base-Backbone interact. energy: -0.127 local terms energy: -299.078429 where: bonds (distance) C4'-P energy: -63.947 bonds (distance) P-C4' energy: -57.851 flat angles C4'-P-C4' energy: -63.831 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -77.577 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -980.929025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.929025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.129025 (E_RNA) where: Base-Base interactions energy: -601.345 where: short stacking energy: -240.438 Base-Backbone interact. energy: -1.010 local terms energy: -250.774616 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -58.916 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: -127.800 (S_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: 155 Temperature: 1.050000 Total energy: -966.044717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.044717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.844717 (E_RNA) where: Base-Base interactions energy: -578.666 where: short stacking energy: -268.033 Base-Backbone interact. energy: -0.312 local terms energy: -280.867316 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -58.430 flat angles C4'-P-C4' energy: -67.533 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -73.639 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -938.005389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.005389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.405389 (E_RNA) where: Base-Base interactions energy: -558.241 where: short stacking energy: -242.561 Base-Backbone interact. energy: 0.599 local terms energy: -250.763658 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -42.374 tors. eta vs tors. theta energy: -61.778 Dist. restrs. and SS energy: -129.600 (S_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: 155 Temperature: 1.150000 Total energy: -917.804600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.804600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.204600 (E_RNA) where: Base-Base interactions energy: -549.929 where: short stacking energy: -244.120 Base-Backbone interact. energy: -0.104 local terms energy: -238.171607 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -62.416 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -788.720370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.720370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.920370 (E_RNA) where: Base-Base interactions energy: -444.908 where: short stacking energy: -195.972 Base-Backbone interact. energy: -2.464 local terms energy: -213.548531 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -42.832 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -777.747194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.747194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.347194 (E_RNA) where: Base-Base interactions energy: -427.274 where: short stacking energy: -179.932 Base-Backbone interact. energy: -0.329 local terms energy: -227.744003 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -58.944 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -582.259002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.259002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.659002 (E_RNA) where: Base-Base interactions energy: -314.216 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.508 local terms energy: -173.934957 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: -93.600 (S_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: 155 Temperature: 1.350000 Total energy: -571.308474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.308474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.108474 (E_RNA) where: Base-Base interactions energy: -319.151 where: short stacking energy: -125.133 Base-Backbone interact. energy: -0.963 local terms energy: -162.994656 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: -88.200 (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: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1035.595246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.595246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.195246 (E_RNA) where: Base-Base interactions energy: -626.079 where: short stacking energy: -280.985 Base-Backbone interact. energy: -1.405 local terms energy: -294.710609 where: bonds (distance) C4'-P energy: -55.503 bonds (distance) P-C4' energy: -55.411 flat angles C4'-P-C4' energy: -57.724 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -80.155 Dist. restrs. and SS energy: -113.400 (S_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: 156 Temperature: 0.950000 Total energy: -997.753709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.753709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.753709 (E_RNA) where: Base-Base interactions energy: -601.731 where: short stacking energy: -269.124 Base-Backbone interact. energy: -0.535 local terms energy: -287.487823 where: bonds (distance) C4'-P energy: -60.011 bonds (distance) P-C4' energy: -50.723 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -41.169 tors. eta vs tors. theta energy: -80.312 Dist. restrs. and SS energy: -108.000 (S_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: 156 Temperature: 1.000000 Total energy: -990.188531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.188531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.588531 (E_RNA) where: Base-Base interactions energy: -593.079 where: short stacking energy: -244.056 Base-Backbone interact. energy: 2.297 local terms energy: -269.805954 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -64.562 Dist. restrs. and SS energy: -129.600 (S_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: 156 Temperature: 1.050000 Total energy: -934.456629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.456629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.456629 (E_RNA) where: Base-Base interactions energy: -568.457 where: short stacking energy: -242.629 Base-Backbone interact. energy: -0.642 local terms energy: -257.358187 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -50.335 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -69.491 Dist. restrs. and SS energy: -108.000 (S_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: 156 Temperature: 1.100000 Total energy: -910.254600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.254600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.654600 (E_RNA) where: Base-Base interactions energy: -537.875 where: short stacking energy: -213.759 Base-Backbone interact. energy: 2.071 local terms energy: -244.851078 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: -129.600 (S_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: 156 Temperature: 1.150000 Total energy: -922.573326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.573326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.373326 (E_RNA) where: Base-Base interactions energy: -528.727 where: short stacking energy: -223.296 Base-Backbone interact. energy: -0.638 local terms energy: -269.008440 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -62.050 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -64.894 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -836.554620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.554620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.954620 (E_RNA) where: Base-Base interactions energy: -476.354 where: short stacking energy: -198.676 Base-Backbone interact. energy: 1.254 local terms energy: -231.854262 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: -129.600 (S_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: 156 Temperature: 1.250000 Total energy: -767.274460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.274460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.474460 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -174.976 Base-Backbone interact. energy: -3.484 local terms energy: -209.111300 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -48.925 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: -127.800 (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: 156 Temperature: 1.300000 Total energy: -591.666575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.666575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.266575 (E_RNA) where: Base-Base interactions energy: -317.057 where: short stacking energy: -139.868 Base-Backbone interact. energy: 0.454 local terms energy: -188.663687 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: -86.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -600.261925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.261925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.461925 (E_RNA) where: Base-Base interactions energy: -323.096 where: short stacking energy: -133.169 Base-Backbone interact. energy: 3.730 local terms energy: -189.095925 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: -91.800 (S_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: 157 Temperature: 0.900000 Total energy: -1045.851174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.851174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.251174 (E_RNA) where: Base-Base interactions energy: -631.573 where: short stacking energy: -297.199 Base-Backbone interact. energy: 1.431 local terms energy: -304.109310 where: bonds (distance) C4'-P energy: -55.844 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -66.307 flat angles P-C4'-P energy: -41.722 tors. eta vs tors. theta energy: -89.937 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1011.417002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.417002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.817002 (E_RNA) where: Base-Base interactions energy: -607.936 where: short stacking energy: -246.051 Base-Backbone interact. energy: -0.706 local terms energy: -273.174959 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -57.412 flat angles P-C4'-P energy: -44.293 tors. eta vs tors. theta energy: -63.872 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -984.714507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.714507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.114507 (E_RNA) where: Base-Base interactions energy: -610.750 where: short stacking energy: -258.052 Base-Backbone interact. energy: -0.915 local terms energy: -261.449979 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -71.556 Dist. restrs. and SS energy: -111.600 (S_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: 157 Temperature: 1.050000 Total energy: -932.701531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.701531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.101531 (E_RNA) where: Base-Base interactions energy: -554.733 where: short stacking energy: -232.193 Base-Backbone interact. energy: 1.873 local terms energy: -250.241737 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -57.926 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -56.942 Dist. restrs. and SS energy: -129.600 (S_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: 157 Temperature: 1.100000 Total energy: -899.635362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.635362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.635362 (E_RNA) where: Base-Base interactions energy: -537.636 where: short stacking energy: -233.744 Base-Backbone interact. energy: -0.362 local terms energy: -253.637187 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -50.624 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -71.405 Dist. restrs. and SS energy: -108.000 (S_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: 157 Temperature: 1.150000 Total energy: -907.147692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.147692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.147692 (E_RNA) where: Base-Base interactions energy: -525.037 where: short stacking energy: -226.267 Base-Backbone interact. energy: 0.986 local terms energy: -257.097193 where: bonds (distance) C4'-P energy: -52.666 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -43.626 tors. eta vs tors. theta energy: -58.838 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -810.636822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.636822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.636822 (E_RNA) where: Base-Base interactions energy: -451.733 where: short stacking energy: -189.620 Base-Backbone interact. energy: 0.969 local terms energy: -233.873476 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -42.843 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: -126.000 (S_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: 157 Temperature: 1.250000 Total energy: -760.637678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.637678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.837678 (E_RNA) where: Base-Base interactions energy: -424.504 where: short stacking energy: -184.927 Base-Backbone interact. energy: -0.636 local terms energy: -207.697685 where: bonds (distance) C4'-P energy: -51.188 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: -127.800 (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: 157 Temperature: 1.300000 Total energy: -602.837287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.837287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.037287 (E_RNA) where: Base-Base interactions energy: -321.331 where: short stacking energy: -134.384 Base-Backbone interact. energy: -0.413 local terms energy: -189.292909 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -583.703094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.703094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.903094 (E_RNA) where: Base-Base interactions energy: -291.057 where: short stacking energy: -122.888 Base-Backbone interact. energy: 1.974 local terms energy: -202.820683 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: -91.800 (S_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: 158 Temperature: 0.900000 Total energy: -1042.364214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.364214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.764214 (E_RNA) where: Base-Base interactions energy: -621.655 where: short stacking energy: -291.026 Base-Backbone interact. energy: -0.494 local terms energy: -308.615412 where: bonds (distance) C4'-P energy: -52.910 bonds (distance) P-C4' energy: -61.294 flat angles C4'-P-C4' energy: -64.252 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -86.627 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1016.121032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.121032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.321032 (E_RNA) where: Base-Base interactions energy: -612.794 where: short stacking energy: -258.935 Base-Backbone interact. energy: -0.838 local terms energy: -274.689021 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -62.490 flat angles P-C4'-P energy: -40.055 tors. eta vs tors. theta energy: -70.881 Dist. restrs. and SS energy: -127.800 (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: 158 Temperature: 1.000000 Total energy: -994.748608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.748608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.748608 (E_RNA) where: Base-Base interactions energy: -603.165 where: short stacking energy: -270.785 Base-Backbone interact. energy: -0.552 local terms energy: -283.031517 where: bonds (distance) C4'-P energy: -54.658 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -53.049 flat angles P-C4'-P energy: -47.710 tors. eta vs tors. theta energy: -78.137 Dist. restrs. and SS energy: -108.000 (S_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: 158 Temperature: 1.050000 Total energy: -952.341349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.341349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.741349 (E_RNA) where: Base-Base interactions energy: -549.729 where: short stacking energy: -233.600 Base-Backbone interact. energy: 1.668 local terms energy: -274.680523 where: bonds (distance) C4'-P energy: -55.498 bonds (distance) P-C4' energy: -55.129 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -65.297 Dist. restrs. and SS energy: -129.600 (S_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: 158 Temperature: 1.100000 Total energy: -938.892355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.892355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.292355 (E_RNA) where: Base-Base interactions energy: -565.564 where: short stacking energy: -243.736 Base-Backbone interact. energy: -0.626 local terms energy: -261.102778 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -63.481 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -70.329 Dist. restrs. and SS energy: -111.600 (S_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: 158 Temperature: 1.150000 Total energy: -899.710732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.710732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.710732 (E_RNA) where: Base-Base interactions energy: -536.416 where: short stacking energy: -229.417 Base-Backbone interact. energy: -1.396 local terms energy: -235.899121 where: bonds (distance) C4'-P energy: -52.618 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -56.573 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -751.120563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.120563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.120563 (E_RNA) where: Base-Base interactions energy: -423.071 where: short stacking energy: -179.388 Base-Backbone interact. energy: 0.524 local terms energy: -202.573782 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -837.717958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.717958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.917958 (E_RNA) where: Base-Base interactions energy: -478.320 where: short stacking energy: -196.725 Base-Backbone interact. energy: -1.027 local terms energy: -230.571226 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -638.599495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.599495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.799495 (E_RNA) where: Base-Base interactions energy: -344.324 where: short stacking energy: -149.520 Base-Backbone interact. energy: -0.274 local terms energy: -202.201823 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -37.080 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: -91.800 (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: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -580.791021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.791021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.391021 (E_RNA) where: Base-Base interactions energy: -313.087 where: short stacking energy: -124.248 Base-Backbone interact. energy: 0.772 local terms energy: -164.076583 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -27.277 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1053.306557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.306557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.906557 (E_RNA) where: Base-Base interactions energy: -632.073 where: short stacking energy: -293.805 Base-Backbone interact. energy: -0.201 local terms energy: -307.632573 where: bonds (distance) C4'-P energy: -57.730 bonds (distance) P-C4' energy: -57.431 flat angles C4'-P-C4' energy: -59.994 flat angles P-C4'-P energy: -42.536 tors. eta vs tors. theta energy: -89.942 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1023.529947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.529947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.529947 (E_RNA) where: Base-Base interactions energy: -618.492 where: short stacking energy: -257.173 Base-Backbone interact. energy: -0.810 local terms energy: -278.228218 where: bonds (distance) C4'-P energy: -57.987 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -60.396 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -72.520 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -992.899206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.899206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.099206 (E_RNA) where: Base-Base interactions energy: -597.556 where: short stacking energy: -264.042 Base-Backbone interact. energy: 0.578 local terms energy: -286.120809 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -55.453 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -44.848 tors. eta vs tors. theta energy: -73.809 Dist. restrs. and SS energy: -109.800 (S_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: 159 Temperature: 1.050000 Total energy: -932.654208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.654208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.054208 (E_RNA) where: Base-Base interactions energy: -558.567 where: short stacking energy: -240.472 Base-Backbone interact. energy: -0.319 local terms energy: -244.168049 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -64.541 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -958.800937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.800937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.000937 (E_RNA) where: Base-Base interactions energy: -589.867 where: short stacking energy: -239.274 Base-Backbone interact. energy: 0.101 local terms energy: -259.234779 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -65.199 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -64.696 Dist. restrs. and SS energy: -109.800 (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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -872.279788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.279788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.479788 (E_RNA) where: Base-Base interactions energy: -518.839 where: short stacking energy: -216.593 Base-Backbone interact. energy: 2.044 local terms energy: -227.684977 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -751.018324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.018324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.218324 (E_RNA) where: Base-Base interactions energy: -417.559 where: short stacking energy: -175.378 Base-Backbone interact. energy: -0.472 local terms energy: -205.187127 where: bonds (distance) C4'-P energy: -44.869 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -834.221283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.221283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.021283 (E_RNA) where: Base-Base interactions energy: -492.370 where: short stacking energy: -205.897 Base-Backbone interact. energy: -0.935 local terms energy: -216.716333 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -628.268156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.268156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.068156 (E_RNA) where: Base-Base interactions energy: -355.500 where: short stacking energy: -162.624 Base-Backbone interact. energy: 0.565 local terms energy: -185.132968 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: -88.200 (S_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: 159 Temperature: 1.350000 Total energy: -527.022942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.022942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.622942 (E_RNA) where: Base-Base interactions energy: -264.555 where: short stacking energy: -120.378 Base-Backbone interact. energy: -0.651 local terms energy: -175.416874 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: -86.400 (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: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1047.907299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.907299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.507299 (E_RNA) where: Base-Base interactions energy: -618.016 where: short stacking energy: -275.925 Base-Backbone interact. energy: 0.701 local terms energy: -317.192331 where: bonds (distance) C4'-P energy: -62.197 bonds (distance) P-C4' energy: -55.927 flat angles C4'-P-C4' energy: -64.380 flat angles P-C4'-P energy: -46.481 tors. eta vs tors. theta energy: -88.209 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1026.855015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.855015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.255015 (E_RNA) where: Base-Base interactions energy: -608.119 where: short stacking energy: -260.816 Base-Backbone interact. energy: -1.261 local terms energy: -287.874994 where: bonds (distance) C4'-P energy: -60.564 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -74.713 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -972.587993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.587993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.387993 (E_RNA) where: Base-Base interactions energy: -587.894 where: short stacking energy: -254.294 Base-Backbone interact. energy: -0.647 local terms energy: -277.847682 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -75.447 Dist. restrs. and SS energy: -106.200 (S_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: 160 Temperature: 1.050000 Total energy: -930.700561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.700561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.700561 (E_RNA) where: Base-Base interactions energy: -549.343 where: short stacking energy: -243.816 Base-Backbone interact. energy: -0.390 local terms energy: -254.967247 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -36.817 tors. eta vs tors. theta energy: -60.572 Dist. restrs. and SS energy: -126.000 (S_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: 160 Temperature: 1.100000 Total energy: -950.623107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.623107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.023107 (E_RNA) where: Base-Base interactions energy: -580.260 where: short stacking energy: -258.706 Base-Backbone interact. energy: 1.160 local terms energy: -259.922710 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -59.162 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -75.890 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -899.382394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.382394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.982394 (E_RNA) where: Base-Base interactions energy: -538.920 where: short stacking energy: -235.170 Base-Backbone interact. energy: -0.283 local terms energy: -237.779216 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -59.331 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -886.915576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.915576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.115576 (E_RNA) where: Base-Base interactions energy: -524.162 where: short stacking energy: -215.860 Base-Backbone interact. energy: -0.599 local terms energy: -234.354560 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -57.620 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -742.431964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.431964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.631964 (E_RNA) where: Base-Base interactions energy: -400.700 where: short stacking energy: -172.424 Base-Backbone interact. energy: -0.169 local terms energy: -222.762515 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: -118.800 (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: 160 Temperature: 1.300000 Total energy: -573.021974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.021974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.621974 (E_RNA) where: Base-Base interactions energy: -293.875 where: short stacking energy: -142.401 Base-Backbone interact. energy: 0.057 local terms energy: -192.803961 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -37.693 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: -86.400 (S_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: 160 Temperature: 1.350000 Total energy: -592.016254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.016254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.216254 (E_RNA) where: Base-Base interactions energy: -338.182 where: short stacking energy: -139.024 Base-Backbone interact. energy: -1.256 local terms energy: -160.778812 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -21.964 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1037.246025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.246025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.646025 (E_RNA) where: Base-Base interactions energy: -644.222 where: short stacking energy: -286.664 Base-Backbone interact. energy: -0.298 local terms energy: -281.126801 where: bonds (distance) C4'-P energy: -55.512 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -86.332 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1019.126635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.126635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.326635 (E_RNA) where: Base-Base interactions energy: -621.206 where: short stacking energy: -262.826 Base-Backbone interact. energy: 2.902 local terms energy: -273.022607 where: bonds (distance) C4'-P energy: -59.528 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -37.707 tors. eta vs tors. theta energy: -68.639 Dist. restrs. and SS energy: -127.800 (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: 161 Temperature: 1.000000 Total energy: -973.279936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.279936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.479936 (E_RNA) where: Base-Base interactions energy: -578.326 where: short stacking energy: -258.205 Base-Backbone interact. energy: -0.807 local terms energy: -284.346803 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -54.695 flat angles C4'-P-C4' energy: -61.433 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -83.253 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -952.644466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.644466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.844466 (E_RNA) where: Base-Base interactions energy: -567.791 where: short stacking energy: -257.988 Base-Backbone interact. energy: 0.661 local terms energy: -275.714404 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -47.560 tors. eta vs tors. theta energy: -79.061 Dist. restrs. and SS energy: -109.800 (S_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: 161 Temperature: 1.100000 Total energy: -915.903978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.903978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.103978 (E_RNA) where: Base-Base interactions energy: -547.599 where: short stacking energy: -224.535 Base-Backbone interact. energy: 1.504 local terms energy: -242.009644 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -57.709 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -58.745 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -902.358588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.358588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.158589 (E_RNA) where: Base-Base interactions energy: -530.984 where: short stacking energy: -229.666 Base-Backbone interact. energy: -0.085 local terms energy: -247.089536 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -47.203 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -63.259 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -854.757541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.757541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.157541 (E_RNA) where: Base-Base interactions energy: -483.982 where: short stacking energy: -200.749 Base-Backbone interact. energy: -0.284 local terms energy: -240.891811 where: bonds (distance) C4'-P energy: -53.981 bonds (distance) P-C4' energy: -49.170 flat angles C4'-P-C4' energy: -54.884 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: -129.600 (S_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: 161 Temperature: 1.250000 Total energy: -753.001956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.001956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.201956 (E_RNA) where: Base-Base interactions energy: -413.825 where: short stacking energy: -166.823 Base-Backbone interact. energy: -1.740 local terms energy: -209.636415 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -51.700 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: -127.800 (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: 161 Temperature: 1.300000 Total energy: -584.171718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.171718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.371718 (E_RNA) where: Base-Base interactions energy: -295.708 where: short stacking energy: -119.967 Base-Backbone interact. energy: -1.803 local terms energy: -194.860381 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: -91.800 (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: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -607.582734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.582734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.582734 (E_RNA) where: Base-Base interactions energy: -339.503 where: short stacking energy: -133.973 Base-Backbone interact. energy: 0.298 local terms energy: -178.377976 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: -90.000 (S_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: 162 Temperature: 0.900000 Total energy: -1038.971456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.971456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.371456 (E_RNA) where: Base-Base interactions energy: -631.143 where: short stacking energy: -283.217 Base-Backbone interact. energy: -0.773 local terms energy: -295.455451 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -54.985 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -87.851 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -1027.295498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.295498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.495498 (E_RNA) where: Base-Base interactions energy: -637.530 where: short stacking energy: -270.128 Base-Backbone interact. energy: -1.180 local terms energy: -260.784934 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -70.665 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1000.603158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.603158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.003158 (E_RNA) where: Base-Base interactions energy: -607.649 where: short stacking energy: -268.893 Base-Backbone interact. energy: 0.742 local terms energy: -282.095775 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -60.383 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -76.891 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -943.121813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.121813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.121813 (E_RNA) where: Base-Base interactions energy: -544.695 where: short stacking energy: -246.876 Base-Backbone interact. energy: -0.251 local terms energy: -290.175611 where: bonds (distance) C4'-P energy: -59.842 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -59.534 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -75.981 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -922.585179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.585179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.985179 (E_RNA) where: Base-Base interactions energy: -541.546 where: short stacking energy: -240.584 Base-Backbone interact. energy: 0.252 local terms energy: -251.690600 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -53.273 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -69.063 Dist. restrs. and SS energy: -129.600 (S_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: 162 Temperature: 1.150000 Total energy: -918.301015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.301015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.301015 (E_RNA) where: Base-Base interactions energy: -541.535 where: short stacking energy: -228.992 Base-Backbone interact. energy: -1.632 local terms energy: -249.134153 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -872.740481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.740481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.940481 (E_RNA) where: Base-Base interactions energy: -526.796 where: short stacking energy: -216.454 Base-Backbone interact. energy: 1.350 local terms energy: -219.494358 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -55.009 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -742.613341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.613341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.813341 (E_RNA) where: Base-Base interactions energy: -403.966 where: short stacking energy: -169.438 Base-Backbone interact. energy: 0.406 local terms energy: -211.253131 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -50.609 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -634.604700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.604700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.604700 (E_RNA) where: Base-Base interactions energy: -342.824 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.462 local terms energy: -201.318935 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: -90.000 (S_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: 162 Temperature: 1.350000 Total energy: -570.757546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.757546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.757546 (E_RNA) where: Base-Base interactions energy: -298.505 where: short stacking energy: -138.111 Base-Backbone interact. energy: -0.008 local terms energy: -182.244920 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: -90.000 (S_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: 163 Temperature: 0.900000 Total energy: -1044.129224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.129224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.329224 (E_RNA) where: Base-Base interactions energy: -639.783 where: short stacking energy: -292.502 Base-Backbone interact. energy: -0.597 local terms energy: -293.949369 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -65.975 flat angles P-C4'-P energy: -47.041 tors. eta vs tors. theta energy: -85.032 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1019.317485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.317485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.717485 (E_RNA) where: Base-Base interactions energy: -614.638 where: short stacking energy: -254.967 Base-Backbone interact. energy: -1.211 local terms energy: -273.868286 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -40.114 tors. eta vs tors. theta energy: -71.820 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -997.635841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.635841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.835841 (E_RNA) where: Base-Base interactions energy: -611.358 where: short stacking energy: -255.785 Base-Backbone interact. energy: -1.723 local terms energy: -274.754926 where: bonds (distance) C4'-P energy: -52.266 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -73.799 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -937.918705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.918705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.918705 (E_RNA) where: Base-Base interactions energy: -571.866 where: short stacking energy: -253.676 Base-Backbone interact. energy: 0.853 local terms energy: -258.904909 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -59.460 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -71.164 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -933.813841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.813841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.213841 (E_RNA) where: Base-Base interactions energy: -542.501 where: short stacking energy: -225.690 Base-Backbone interact. energy: -1.142 local terms energy: -260.571061 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -63.473 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -60.942 Dist. restrs. and SS energy: -129.600 (S_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: 163 Temperature: 1.150000 Total energy: -872.022290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.022290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.422290 (E_RNA) where: Base-Base interactions energy: -519.770 where: short stacking energy: -213.121 Base-Backbone interact. energy: -1.037 local terms energy: -221.615490 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -855.194234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.194234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.194234 (E_RNA) where: Base-Base interactions energy: -505.251 where: short stacking energy: -218.319 Base-Backbone interact. energy: -0.741 local terms energy: -223.202998 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -57.523 Dist. restrs. and SS energy: -126.000 (S_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: 163 Temperature: 1.250000 Total energy: -752.474825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.474825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.274825 (E_RNA) where: Base-Base interactions energy: -419.154 where: short stacking energy: -183.302 Base-Backbone interact. energy: 0.282 local terms energy: -209.402280 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: -124.200 (S_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: 163 Temperature: 1.300000 Total energy: -605.470140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.470140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.270140 (E_RNA) where: Base-Base interactions energy: -329.118 where: short stacking energy: -139.399 Base-Backbone interact. energy: 1.190 local terms energy: -189.342165 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -38.294 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: -88.200 (S_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: 163 Temperature: 1.350000 Total energy: -574.677508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.677508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.877508 (E_RNA) where: Base-Base interactions energy: -293.799 where: short stacking energy: -126.464 Base-Backbone interact. energy: -0.067 local terms energy: -189.011121 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: -91.800 (S_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: 164 Temperature: 0.900000 Total energy: -1047.793753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.793753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.193753 (E_RNA) where: Base-Base interactions energy: -647.135 where: short stacking energy: -268.251 Base-Backbone interact. energy: -0.973 local terms energy: -288.085927 where: bonds (distance) C4'-P energy: -55.708 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -58.994 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -79.280 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1022.987952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.987952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.387952 (E_RNA) where: Base-Base interactions energy: -614.047 where: short stacking energy: -262.532 Base-Backbone interact. energy: -0.232 local terms energy: -279.108425 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -59.161 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -73.002 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1001.233398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.233398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.633398 (E_RNA) where: Base-Base interactions energy: -608.129 where: short stacking energy: -273.281 Base-Backbone interact. energy: -0.539 local terms energy: -280.966157 where: bonds (distance) C4'-P energy: -53.875 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -60.744 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -82.669 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -929.694486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.694486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.494486 (E_RNA) where: Base-Base interactions energy: -551.463 where: short stacking energy: -246.788 Base-Backbone interact. energy: 0.244 local terms energy: -272.275226 where: bonds (distance) C4'-P energy: -54.087 bonds (distance) P-C4' energy: -51.366 flat angles C4'-P-C4' energy: -64.091 flat angles P-C4'-P energy: -35.340 tors. eta vs tors. theta energy: -67.391 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -917.573046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.573046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.573046 (E_RNA) where: Base-Base interactions energy: -534.402 where: short stacking energy: -218.724 Base-Backbone interact. energy: -0.288 local terms energy: -256.883177 where: bonds (distance) C4'-P energy: -52.260 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -56.756 Dist. restrs. and SS energy: -126.000 (S_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: 164 Temperature: 1.150000 Total energy: -873.840410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.840410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.040410 (E_RNA) where: Base-Base interactions energy: -524.131 where: short stacking energy: -207.237 Base-Backbone interact. energy: -2.228 local terms energy: -219.680802 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -52.934 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -834.919115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.919115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.919115 (E_RNA) where: Base-Base interactions energy: -481.456 where: short stacking energy: -195.414 Base-Backbone interact. energy: -1.330 local terms energy: -226.133389 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -735.281551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.281551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.481551 (E_RNA) where: Base-Base interactions energy: -398.154 where: short stacking energy: -149.794 Base-Backbone interact. energy: -1.390 local terms energy: -207.938167 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -53.374 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -628.836925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.836925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.636925 (E_RNA) where: Base-Base interactions energy: -355.803 where: short stacking energy: -158.220 Base-Backbone interact. energy: -1.082 local terms energy: -183.752245 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -24.321 Dist. restrs. and SS energy: -88.200 (S_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: 164 Temperature: 1.350000 Total energy: -575.522580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.522580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.122580 (E_RNA) where: Base-Base interactions energy: -332.125 where: short stacking energy: -136.239 Base-Backbone interact. energy: -0.436 local terms energy: -156.561849 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -40.548 flat angles C4'-P-C4' energy: -37.463 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: -86.400 (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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1036.092268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.092268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.492268 (E_RNA) where: Base-Base interactions energy: -614.334 where: short stacking energy: -269.466 Base-Backbone interact. energy: -0.103 local terms energy: -310.054922 where: bonds (distance) C4'-P energy: -60.598 bonds (distance) P-C4' energy: -59.805 flat angles C4'-P-C4' energy: -66.062 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -82.061 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1028.178989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.178989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.378989 (E_RNA) where: Base-Base interactions energy: -629.365 where: short stacking energy: -256.618 Base-Backbone interact. energy: -1.033 local terms energy: -269.980616 where: bonds (distance) C4'-P energy: -55.680 bonds (distance) P-C4' energy: -56.584 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -66.562 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1008.382269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.382269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.782269 (E_RNA) where: Base-Base interactions energy: -622.576 where: short stacking energy: -264.747 Base-Backbone interact. energy: -1.060 local terms energy: -273.146408 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -63.628 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -75.911 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -926.272598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.272598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.272598 (E_RNA) where: Base-Base interactions energy: -543.551 where: short stacking energy: -247.107 Base-Backbone interact. energy: -1.078 local terms energy: -273.643583 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -58.926 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -75.030 Dist. restrs. and SS energy: -108.000 (S_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: 165 Temperature: 1.100000 Total energy: -910.933357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.933357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.133357 (E_RNA) where: Base-Base interactions energy: -522.289 where: short stacking energy: -225.271 Base-Backbone interact. energy: 0.032 local terms energy: -260.876581 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -41.145 tors. eta vs tors. theta energy: -65.104 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -871.650253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.650253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.850253 (E_RNA) where: Base-Base interactions energy: -521.318 where: short stacking energy: -224.884 Base-Backbone interact. energy: -1.340 local terms energy: -221.191640 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -60.564 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -897.322851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.322851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.722851 (E_RNA) where: Base-Base interactions energy: -535.902 where: short stacking energy: -216.535 Base-Backbone interact. energy: -2.402 local terms energy: -229.418436 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -60.207 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -761.440654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.440654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.440654 (E_RNA) where: Base-Base interactions energy: -423.503 where: short stacking energy: -171.747 Base-Backbone interact. energy: 2.559 local terms energy: -214.495986 where: bonds (distance) C4'-P energy: -54.582 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: -126.000 (S_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: 165 Temperature: 1.300000 Total energy: -605.591493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.591493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.991493 (E_RNA) where: Base-Base interactions energy: -332.060 where: short stacking energy: -139.123 Base-Backbone interact. energy: 1.609 local terms energy: -181.540554 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: -93.600 (S_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: 165 Temperature: 1.350000 Total energy: -595.115840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.115840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.515840 (E_RNA) where: Base-Base interactions energy: -313.951 where: short stacking energy: -130.774 Base-Backbone interact. energy: 0.360 local terms energy: -187.924909 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: -93.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1040.333552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.333552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.933552 (E_RNA) where: Base-Base interactions energy: -636.995 where: short stacking energy: -281.155 Base-Backbone interact. energy: -0.360 local terms energy: -289.578660 where: bonds (distance) C4'-P energy: -60.335 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -58.518 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -83.370 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1028.083458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.083458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.283458 (E_RNA) where: Base-Base interactions energy: -621.361 where: short stacking energy: -261.909 Base-Backbone interact. energy: -0.099 local terms energy: -278.823809 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -64.113 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -72.427 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1009.147521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.147521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.147521 (E_RNA) where: Base-Base interactions energy: -624.644 where: short stacking energy: -273.254 Base-Backbone interact. energy: -1.363 local terms energy: -275.141297 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -43.623 tors. eta vs tors. theta energy: -78.013 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -939.836245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.836245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.436245 (E_RNA) where: Base-Base interactions energy: -552.031 where: short stacking energy: -255.734 Base-Backbone interact. energy: -0.376 local terms energy: -283.029389 where: bonds (distance) C4'-P energy: -50.838 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -77.755 Dist. restrs. and SS energy: -104.400 (S_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: 166 Temperature: 1.100000 Total energy: -894.115847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.115847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.115847 (E_RNA) where: Base-Base interactions energy: -518.631 where: short stacking energy: -216.723 Base-Backbone interact. energy: -0.036 local terms energy: -249.448556 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -55.884 flat angles C4'-P-C4' energy: -58.748 flat angles P-C4'-P energy: -37.582 tors. eta vs tors. theta energy: -52.357 Dist. restrs. and SS energy: -126.000 (S_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: -914.486204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.486204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.886204 (E_RNA) where: Base-Base interactions energy: -530.057 where: short stacking energy: -217.096 Base-Backbone interact. energy: -0.661 local terms energy: -254.168234 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -57.792 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -875.148184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.148184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.748184 (E_RNA) where: Base-Base interactions energy: -517.945 where: short stacking energy: -214.388 Base-Backbone interact. energy: 0.595 local terms energy: -235.398525 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -54.268 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -746.891260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.891260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.491260 (E_RNA) where: Base-Base interactions energy: -414.296 where: short stacking energy: -166.799 Base-Backbone interact. energy: 0.930 local terms energy: -211.125248 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: -122.400 (S_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: 166 Temperature: 1.300000 Total energy: -607.848384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.848384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.248384 (E_RNA) where: Base-Base interactions energy: -328.009 where: short stacking energy: -129.849 Base-Backbone interact. energy: -0.595 local terms energy: -185.644007 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -60.815 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: -93.600 (S_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: 166 Temperature: 1.350000 Total energy: -592.895517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.895517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.695517 (E_RNA) where: Base-Base interactions energy: -312.418 where: short stacking energy: -136.363 Base-Backbone interact. energy: 0.089 local terms energy: -192.367303 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: -88.200 (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: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1040.266760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.266760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.866760 (E_RNA) where: Base-Base interactions energy: -642.870 where: short stacking energy: -280.068 Base-Backbone interact. energy: -0.259 local terms energy: -283.737852 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -60.585 flat angles P-C4'-P energy: -45.327 tors. eta vs tors. theta energy: -75.654 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1025.216690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.216690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.416690 (E_RNA) where: Base-Base interactions energy: -609.664 where: short stacking energy: -262.518 Base-Backbone interact. energy: 1.633 local terms energy: -289.385599 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -66.089 flat angles P-C4'-P energy: -41.353 tors. eta vs tors. theta energy: -74.176 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1009.584781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.584781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.984781 (E_RNA) where: Base-Base interactions energy: -605.068 where: short stacking energy: -279.689 Base-Backbone interact. energy: -1.470 local terms energy: -291.446380 where: bonds (distance) C4'-P energy: -57.555 bonds (distance) P-C4' energy: -53.763 flat angles C4'-P-C4' energy: -62.531 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -76.795 Dist. restrs. and SS energy: -111.600 (S_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: 167 Temperature: 1.050000 Total energy: -914.869903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.869903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.269903 (E_RNA) where: Base-Base interactions energy: -548.654 where: short stacking energy: -216.019 Base-Backbone interact. energy: 1.526 local terms energy: -238.142071 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -57.341 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -933.430027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.430027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.630027 (E_RNA) where: Base-Base interactions energy: -569.189 where: short stacking energy: -256.687 Base-Backbone interact. energy: -1.584 local terms energy: -252.857445 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -68.239 Dist. restrs. and SS energy: -109.800 (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: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -901.501703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.501703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.501703 (E_RNA) where: Base-Base interactions energy: -528.819 where: short stacking energy: -220.470 Base-Backbone interact. energy: -0.508 local terms energy: -246.175002 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -62.421 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -58.944 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -864.260467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.260467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.260467 (E_RNA) where: Base-Base interactions energy: -512.839 where: short stacking energy: -204.336 Base-Backbone interact. energy: -0.356 local terms energy: -225.065361 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -48.391 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -57.369 Dist. restrs. and SS energy: -126.000 (S_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: 167 Temperature: 1.250000 Total energy: -750.814001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.814001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.214001 (E_RNA) where: Base-Base interactions energy: -420.504 where: short stacking energy: -182.423 Base-Backbone interact. energy: -2.041 local terms energy: -198.669402 where: bonds (distance) C4'-P energy: -49.662 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -56.436 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: -129.600 (S_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: 167 Temperature: 1.300000 Total energy: -614.189739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.189739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.189739 (E_RNA) where: Base-Base interactions energy: -344.273 where: short stacking energy: -138.008 Base-Backbone interact. energy: 1.131 local terms energy: -181.047545 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: -90.000 (S_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: 167 Temperature: 1.350000 Total energy: -586.630606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.630606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.830606 (E_RNA) where: Base-Base interactions energy: -303.205 where: short stacking energy: -131.663 Base-Backbone interact. energy: 0.680 local terms energy: -192.305835 where: bonds (distance) C4'-P energy: -48.648 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: -91.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1059.200027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.200027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.600027 (E_RNA) where: Base-Base interactions energy: -659.064 where: short stacking energy: -272.793 Base-Backbone interact. energy: 0.573 local terms energy: -271.109017 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -54.700 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -45.328 tors. eta vs tors. theta energy: -70.965 Dist. restrs. and SS energy: -129.600 (S_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: 168 Temperature: 0.950000 Total energy: -1020.566896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.566896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.966896 (E_RNA) where: Base-Base interactions energy: -615.700 where: short stacking energy: -276.021 Base-Backbone interact. energy: -1.022 local terms energy: -292.245426 where: bonds (distance) C4'-P energy: -53.772 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -64.845 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -88.387 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -1000.415147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.415147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.015147 (E_RNA) where: Base-Base interactions energy: -613.596 where: short stacking energy: -267.681 Base-Backbone interact. energy: -0.326 local terms energy: -282.092685 where: bonds (distance) C4'-P energy: -48.478 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -63.979 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -82.013 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -926.368334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.368334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.568334 (E_RNA) where: Base-Base interactions energy: -547.281 where: short stacking energy: -230.641 Base-Backbone interact. energy: -0.459 local terms energy: -250.828452 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -65.954 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -942.670400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.670400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.870400 (E_RNA) where: Base-Base interactions energy: -563.128 where: short stacking energy: -252.803 Base-Backbone interact. energy: -0.635 local terms energy: -269.107662 where: bonds (distance) C4'-P energy: -52.795 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -76.037 Dist. restrs. and SS energy: -109.800 (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: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -897.204126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.204126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.404126 (E_RNA) where: Base-Base interactions energy: -527.585 where: short stacking energy: -211.758 Base-Backbone interact. energy: 1.122 local terms energy: -242.941223 where: bonds (distance) C4'-P energy: -50.179 bonds (distance) P-C4' energy: -54.963 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -859.679509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.679509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.079509 (E_RNA) where: Base-Base interactions energy: -512.209 where: short stacking energy: -203.114 Base-Backbone interact. energy: -0.725 local terms energy: -217.145075 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -50.776 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -772.496706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.496706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.896706 (E_RNA) where: Base-Base interactions energy: -419.706 where: short stacking energy: -184.610 Base-Backbone interact. energy: -0.125 local terms energy: -223.065509 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: -129.600 (S_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: 168 Temperature: 1.300000 Total energy: -623.462251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.462251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.862251 (E_RNA) where: Base-Base interactions energy: -319.511 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.451 local terms energy: -209.900624 where: bonds (distance) C4'-P energy: -56.599 bonds (distance) P-C4' energy: -53.271 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: -93.600 (S_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: 168 Temperature: 1.350000 Total energy: -568.344373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.344373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.144373 (E_RNA) where: Base-Base interactions energy: -289.058 where: short stacking energy: -135.000 Base-Backbone interact. energy: -0.719 local terms energy: -190.367827 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -50.090 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: -88.200 (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: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1056.333252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.333252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.533252 (E_RNA) where: Base-Base interactions energy: -636.125 where: short stacking energy: -270.758 Base-Backbone interact. energy: 0.090 local terms energy: -292.497798 where: bonds (distance) C4'-P energy: -59.569 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -46.287 tors. eta vs tors. theta energy: -68.980 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -999.634187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.634187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.634187 (E_RNA) where: Base-Base interactions energy: -614.385 where: short stacking energy: -262.533 Base-Backbone interact. energy: 0.231 local terms energy: -277.480611 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -58.248 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -74.405 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1006.461307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.461307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.861307 (E_RNA) where: Base-Base interactions energy: -619.085 where: short stacking energy: -280.856 Base-Backbone interact. energy: 0.704 local terms energy: -276.480410 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -54.002 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -81.706 Dist. restrs. and SS energy: -111.600 (S_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: 169 Temperature: 1.050000 Total energy: -934.522548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.522548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.322548 (E_RNA) where: Base-Base interactions energy: -544.741 where: short stacking energy: -230.551 Base-Backbone interact. energy: -1.246 local terms energy: -264.335328 where: bonds (distance) C4'-P energy: -55.579 bonds (distance) P-C4' energy: -56.312 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -62.676 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -935.430516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.430516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.830516 (E_RNA) where: Base-Base interactions energy: -549.691 where: short stacking energy: -246.299 Base-Backbone interact. energy: -0.741 local terms energy: -273.398393 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -77.324 Dist. restrs. and SS energy: -111.600 (S_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: -873.259664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.259664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.659664 (E_RNA) where: Base-Base interactions energy: -501.151 where: short stacking energy: -199.523 Base-Backbone interact. energy: -0.580 local terms energy: -241.928031 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -47.357 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -39.526 tors. eta vs tors. theta energy: -54.323 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -872.838132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.838132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.238132 (E_RNA) where: Base-Base interactions energy: -499.507 where: short stacking energy: -196.192 Base-Backbone interact. energy: 2.820 local terms energy: -246.550646 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -758.567654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.567654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.767654 (E_RNA) where: Base-Base interactions energy: -419.692 where: short stacking energy: -174.121 Base-Backbone interact. energy: -0.489 local terms energy: -210.585869 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -653.881613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.881613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.881613 (E_RNA) where: Base-Base interactions energy: -365.578 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.067 local terms energy: -171.236111 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: -117.000 (S_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: 169 Temperature: 1.350000 Total energy: -550.055513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.055513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.855513 (E_RNA) where: Base-Base interactions energy: -281.626 where: short stacking energy: -119.364 Base-Backbone interact. energy: 1.974 local terms energy: -182.203349 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: -88.200 (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: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1048.748951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.748951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.148951 (E_RNA) where: Base-Base interactions energy: -634.331 where: short stacking energy: -275.972 Base-Backbone interact. energy: 0.224 local terms energy: -285.042087 where: bonds (distance) C4'-P energy: -51.535 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -62.922 flat angles P-C4'-P energy: -44.672 tors. eta vs tors. theta energy: -72.281 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -994.799189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.799189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.799189 (E_RNA) where: Base-Base interactions energy: -602.438 where: short stacking energy: -255.476 Base-Backbone interact. energy: -1.152 local terms energy: -283.208848 where: bonds (distance) C4'-P energy: -56.803 bonds (distance) P-C4' energy: -53.834 flat angles C4'-P-C4' energy: -63.352 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -77.262 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1013.532065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.532065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.732065 (E_RNA) where: Base-Base interactions energy: -626.205 where: short stacking energy: -277.869 Base-Backbone interact. energy: -0.436 local terms energy: -277.091031 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -60.236 flat angles C4'-P-C4' energy: -54.061 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -81.611 Dist. restrs. and SS energy: -109.800 (S_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: 170 Temperature: 1.050000 Total energy: -947.976768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.976768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.976768 (E_RNA) where: Base-Base interactions energy: -549.565 where: short stacking energy: -240.444 Base-Backbone interact. energy: -0.951 local terms energy: -271.460153 where: bonds (distance) C4'-P energy: -60.302 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -69.498 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -945.788887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.788887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.988887 (E_RNA) where: Base-Base interactions energy: -575.582 where: short stacking energy: -257.853 Base-Backbone interact. energy: -2.272 local terms energy: -258.135157 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -37.095 tors. eta vs tors. theta energy: -72.315 Dist. restrs. and SS energy: -109.800 (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: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -872.544417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.544417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.344417 (E_RNA) where: Base-Base interactions energy: -504.340 where: short stacking energy: -216.107 Base-Backbone interact. energy: -0.106 local terms energy: -243.898408 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -846.324528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.324528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.524528 (E_RNA) where: Base-Base interactions energy: -489.280 where: short stacking energy: -195.312 Base-Backbone interact. energy: 0.236 local terms energy: -229.480752 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -737.083589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.083589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.883589 (E_RNA) where: Base-Base interactions energy: -396.911 where: short stacking energy: -156.515 Base-Backbone interact. energy: 1.309 local terms energy: -217.281201 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: -124.200 (S_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: 170 Temperature: 1.300000 Total energy: -687.847952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.847952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.247952 (E_RNA) where: Base-Base interactions energy: -375.958 where: short stacking energy: -157.195 Base-Backbone interact. energy: 1.743 local terms energy: -184.033005 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: -129.600 (S_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: 170 Temperature: 1.350000 Total energy: -543.301799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.301799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.101799 (E_RNA) where: Base-Base interactions energy: -283.212 where: short stacking energy: -126.052 Base-Backbone interact. energy: -0.205 local terms energy: -171.684813 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -52.977 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: -88.200 (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: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1074.108945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.108945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.508945 (E_RNA) where: Base-Base interactions energy: -657.887 where: short stacking energy: -276.346 Base-Backbone interact. energy: -0.130 local terms energy: -286.492334 where: bonds (distance) C4'-P energy: -49.379 bonds (distance) P-C4' energy: -54.571 flat angles C4'-P-C4' energy: -66.633 flat angles P-C4'-P energy: -44.948 tors. eta vs tors. theta energy: -70.961 Dist. restrs. and SS energy: -129.600 (S_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: 171 Temperature: 0.950000 Total energy: -1036.320729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.320729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.920729 (E_RNA) where: Base-Base interactions energy: -639.532 where: short stacking energy: -283.702 Base-Backbone interact. energy: -1.045 local terms energy: -282.343939 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -80.571 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -998.091466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.091466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.891466 (E_RNA) where: Base-Base interactions energy: -594.926 where: short stacking energy: -274.944 Base-Backbone interact. energy: 0.749 local terms energy: -297.714583 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -63.019 flat angles P-C4'-P energy: -38.666 tors. eta vs tors. theta energy: -85.918 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -956.032662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.032662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.232662 (E_RNA) where: Base-Base interactions energy: -553.169 where: short stacking energy: -244.182 Base-Backbone interact. energy: -1.345 local terms energy: -273.718525 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -63.528 flat angles P-C4'-P energy: -38.594 tors. eta vs tors. theta energy: -66.075 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -968.087947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.087947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.287947 (E_RNA) where: Base-Base interactions energy: -593.190 where: short stacking energy: -247.840 Base-Backbone interact. energy: -0.374 local terms energy: -264.724491 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -56.815 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -64.155 Dist. restrs. and SS energy: -109.800 (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: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -881.567577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.567577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.367577 (E_RNA) where: Base-Base interactions energy: -516.452 where: short stacking energy: -206.380 Base-Backbone interact. energy: -0.437 local terms energy: -240.478154 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -57.044 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -870.120904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.120904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.520904 (E_RNA) where: Base-Base interactions energy: -506.681 where: short stacking energy: -207.418 Base-Backbone interact. energy: -0.322 local terms energy: -233.518452 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: -129.600 (S_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: 171 Temperature: 1.250000 Total energy: -743.621089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.621089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.821089 (E_RNA) where: Base-Base interactions energy: -406.162 where: short stacking energy: -160.255 Base-Backbone interact. energy: 2.511 local terms energy: -212.170366 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -721.228682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.228682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.828682 (E_RNA) where: Base-Base interactions energy: -413.789 where: short stacking energy: -147.820 Base-Backbone interact. energy: 0.131 local terms energy: -185.170571 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: -122.400 (S_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: 171 Temperature: 1.350000 Total energy: -632.949975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.949975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.349975 (E_RNA) where: Base-Base interactions energy: -341.339 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.804 local terms energy: -179.206767 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -21.954 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1027.039975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.039975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.239975 (E_RNA) where: Base-Base interactions energy: -613.110 where: short stacking energy: -263.643 Base-Backbone interact. energy: -0.524 local terms energy: -303.605724 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -63.502 flat angles C4'-P-C4' energy: -63.208 flat angles P-C4'-P energy: -45.713 tors. eta vs tors. theta energy: -77.519 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1031.988930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.988930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.188930 (E_RNA) where: Base-Base interactions energy: -638.911 where: short stacking energy: -262.930 Base-Backbone interact. energy: -0.770 local terms energy: -264.507169 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -36.244 tors. eta vs tors. theta energy: -67.316 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -958.026029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.026029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.026029 (E_RNA) where: Base-Base interactions energy: -572.666 where: short stacking energy: -241.695 Base-Backbone interact. energy: -1.225 local terms energy: -258.134660 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -68.423 Dist. restrs. and SS energy: -126.000 (S_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: 172 Temperature: 1.050000 Total energy: -962.180325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.180325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.980325 (E_RNA) where: Base-Base interactions energy: -578.463 where: short stacking energy: -255.354 Base-Backbone interact. energy: -1.003 local terms energy: -276.514233 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -77.355 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -960.191471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.191471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.591471 (E_RNA) where: Base-Base interactions energy: -584.065 where: short stacking energy: -251.880 Base-Backbone interact. energy: -1.571 local terms energy: -262.954945 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -76.343 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -847.502497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.502497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.902497 (E_RNA) where: Base-Base interactions energy: -502.671 where: short stacking energy: -185.302 Base-Backbone interact. energy: 1.642 local terms energy: -216.873633 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -886.234977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.234977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.434977 (E_RNA) where: Base-Base interactions energy: -529.002 where: short stacking energy: -225.885 Base-Backbone interact. energy: -0.531 local terms energy: -228.902099 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -56.798 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -740.463428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.463428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.463428 (E_RNA) where: Base-Base interactions energy: -406.031 where: short stacking energy: -177.178 Base-Backbone interact. energy: -0.434 local terms energy: -207.998526 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: -126.000 (S_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: 172 Temperature: 1.300000 Total energy: -739.638625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.638625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.638625 (E_RNA) where: Base-Base interactions energy: -411.557 where: short stacking energy: -173.971 Base-Backbone interact. energy: 0.505 local terms energy: -202.586072 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: -126.000 (S_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: 172 Temperature: 1.350000 Total energy: -634.858292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.858292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.658292 (E_RNA) where: Base-Base interactions energy: -345.550 where: short stacking energy: -149.259 Base-Backbone interact. energy: -1.637 local terms energy: -181.470666 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: -106.200 (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: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1039.642166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.642166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.642166 (E_RNA) where: Base-Base interactions energy: -644.734 where: short stacking energy: -289.597 Base-Backbone interact. energy: -0.886 local terms energy: -286.021567 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -58.099 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -81.817 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1036.107455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.107455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.307455 (E_RNA) where: Base-Base interactions energy: -639.229 where: short stacking energy: -259.810 Base-Backbone interact. energy: -1.141 local terms energy: -267.936792 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -53.710 flat angles P-C4'-P energy: -47.766 tors. eta vs tors. theta energy: -68.661 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -953.719721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.719721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.919721 (E_RNA) where: Base-Base interactions energy: -564.170 where: short stacking energy: -239.393 Base-Backbone interact. energy: -0.112 local terms energy: -261.637678 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -48.043 tors. eta vs tors. theta energy: -66.189 Dist. restrs. and SS energy: -127.800 (S_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: 173 Temperature: 1.050000 Total energy: -976.621379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.621379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.621379 (E_RNA) where: Base-Base interactions energy: -598.733 where: short stacking energy: -256.809 Base-Backbone interact. energy: 0.256 local terms energy: -270.143818 where: bonds (distance) C4'-P energy: -56.182 bonds (distance) P-C4' energy: -57.508 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -72.217 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -940.039706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.039706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.039706 (E_RNA) where: Base-Base interactions energy: -561.533 where: short stacking energy: -226.857 Base-Backbone interact. energy: -0.223 local terms energy: -270.284350 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -57.488 flat angles C4'-P-C4' energy: -62.978 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -69.742 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -899.552268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.552268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.552268 (E_RNA) where: Base-Base interactions energy: -529.719 where: short stacking energy: -220.345 Base-Backbone interact. energy: -0.213 local terms energy: -243.620086 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -49.508 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -856.899760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.899760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.699760 (E_RNA) where: Base-Base interactions energy: -493.485 where: short stacking energy: -200.712 Base-Backbone interact. energy: -0.338 local terms energy: -238.876326 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -58.509 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -757.168070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.168070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.368070 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -191.092 Base-Backbone interact. energy: -0.725 local terms energy: -202.190086 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -706.728306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.728306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.528306 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -165.560 Base-Backbone interact. energy: 2.118 local terms energy: -177.315024 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: -124.200 (S_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: 173 Temperature: 1.350000 Total energy: -630.677548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.677548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.477548 (E_RNA) where: Base-Base interactions energy: -338.199 where: short stacking energy: -139.100 Base-Backbone interact. energy: -1.715 local terms energy: -184.563113 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1060.115352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.115352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.515352 (E_RNA) where: Base-Base interactions energy: -652.466 where: short stacking energy: -271.640 Base-Backbone interact. energy: 0.464 local terms energy: -278.513391 where: bonds (distance) C4'-P energy: -53.080 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -45.986 tors. eta vs tors. theta energy: -66.882 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1008.800184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.800184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.400184 (E_RNA) where: Base-Base interactions energy: -613.130 where: short stacking energy: -262.333 Base-Backbone interact. energy: -0.284 local terms energy: -281.986122 where: bonds (distance) C4'-P energy: -50.850 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -80.230 Dist. restrs. and SS energy: -113.400 (S_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: 174 Temperature: 1.000000 Total energy: -995.126127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.126127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.126127 (E_RNA) where: Base-Base interactions energy: -588.987 where: short stacking energy: -260.654 Base-Backbone interact. energy: -1.736 local terms energy: -278.403076 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -64.080 flat angles P-C4'-P energy: -42.782 tors. eta vs tors. theta energy: -75.009 Dist. restrs. and SS energy: -126.000 (S_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: -972.765036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.765036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.565036 (E_RNA) where: Base-Base interactions energy: -579.665 where: short stacking energy: -265.276 Base-Backbone interact. energy: -0.543 local terms energy: -286.357644 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -61.204 flat angles P-C4'-P energy: -40.843 tors. eta vs tors. theta energy: -84.037 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -957.606420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.606420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.806420 (E_RNA) where: Base-Base interactions energy: -580.955 where: short stacking energy: -247.924 Base-Backbone interact. energy: -0.309 local terms energy: -257.542433 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -57.770 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -66.473 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -908.621344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.621344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.621344 (E_RNA) where: Base-Base interactions energy: -532.392 where: short stacking energy: -234.449 Base-Backbone interact. energy: 0.514 local terms energy: -250.742840 where: bonds (distance) C4'-P energy: -50.343 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -51.349 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -67.509 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -865.476693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.476693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.476693 (E_RNA) where: Base-Base interactions energy: -496.099 where: short stacking energy: -211.474 Base-Backbone interact. energy: -0.652 local terms energy: -242.725226 where: bonds (distance) C4'-P energy: -50.395 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -58.199 Dist. restrs. and SS energy: -126.000 (S_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: 174 Temperature: 1.250000 Total energy: -750.409027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.409027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.809027 (E_RNA) where: Base-Base interactions energy: -409.100 where: short stacking energy: -181.748 Base-Backbone interact. energy: -0.277 local terms energy: -211.432220 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -57.188 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: -129.600 (S_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: 174 Temperature: 1.300000 Total energy: -724.259008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.259008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.659008 (E_RNA) where: Base-Base interactions energy: -393.274 where: short stacking energy: -157.389 Base-Backbone interact. energy: -1.699 local terms energy: -199.686106 where: bonds (distance) C4'-P energy: -51.218 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -52.349 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: -129.600 (S_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: 174 Temperature: 1.350000 Total energy: -656.727469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.727469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.727469 (E_RNA) where: Base-Base interactions energy: -338.514 where: short stacking energy: -142.766 Base-Backbone interact. energy: 0.299 local terms energy: -201.512487 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1051.480187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.480187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.680187 (E_RNA) where: Base-Base interactions energy: -639.717 where: short stacking energy: -275.365 Base-Backbone interact. energy: 0.489 local terms energy: -284.451821 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -65.877 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -67.737 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1008.910343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.910343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.310343 (E_RNA) where: Base-Base interactions energy: -613.916 where: short stacking energy: -284.662 Base-Backbone interact. energy: -0.917 local terms energy: -282.477633 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -81.292 Dist. restrs. and SS energy: -111.600 (S_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: 175 Temperature: 1.000000 Total energy: -973.510654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.510654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.710654 (E_RNA) where: Base-Base interactions energy: -583.781 where: short stacking energy: -264.383 Base-Backbone interact. energy: -0.159 local terms energy: -261.771013 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -61.062 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -71.395 Dist. restrs. and SS energy: -127.800 (S_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: 175 Temperature: 1.050000 Total energy: -971.118979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.118979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.918979 (E_RNA) where: Base-Base interactions energy: -588.055 where: short stacking energy: -270.459 Base-Backbone interact. energy: -0.626 local terms energy: -276.238576 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -60.524 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -79.188 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -933.507754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.507754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.507754 (E_RNA) where: Base-Base interactions energy: -571.693 where: short stacking energy: -234.559 Base-Backbone interact. energy: -0.861 local terms energy: -243.953015 where: bonds (distance) C4'-P energy: -37.437 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -65.947 Dist. restrs. and SS energy: -117.000 (S_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: 175 Temperature: 1.150000 Total energy: -901.372565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.372565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.372565 (E_RNA) where: Base-Base interactions energy: -530.890 where: short stacking energy: -227.981 Base-Backbone interact. energy: -1.262 local terms energy: -243.220555 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -51.966 flat angles C4'-P-C4' energy: -60.812 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -58.994 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -867.923005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.923005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.123005 (E_RNA) where: Base-Base interactions energy: -495.084 where: short stacking energy: -209.758 Base-Backbone interact. energy: 0.556 local terms energy: -245.594872 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -60.470 flat angles P-C4'-P energy: -41.978 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -792.981395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.981395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.781395 (E_RNA) where: Base-Base interactions energy: -458.703 where: short stacking energy: -186.502 Base-Backbone interact. energy: 1.748 local terms energy: -211.826383 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: -124.200 (S_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: 175 Temperature: 1.300000 Total energy: -716.306709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.306709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.306709 (E_RNA) where: Base-Base interactions energy: -391.396 where: short stacking energy: -169.357 Base-Backbone interact. energy: 1.890 local terms energy: -200.801041 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: -126.000 (S_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: 175 Temperature: 1.350000 Total energy: -686.891604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.891604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.291604 (E_RNA) where: Base-Base interactions energy: -375.771 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.907 local terms energy: -189.614001 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1042.264031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.264031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.064031 (E_RNA) where: Base-Base interactions energy: -631.347 where: short stacking energy: -287.439 Base-Backbone interact. energy: -0.028 local terms energy: -304.688724 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -60.717 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -87.704 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1006.537985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.537985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.937985 (E_RNA) where: Base-Base interactions energy: -598.963 where: short stacking energy: -241.325 Base-Backbone interact. energy: -2.111 local terms energy: -275.863310 where: bonds (distance) C4'-P energy: -60.966 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -66.325 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -996.088022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.088022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.288022 (E_RNA) where: Base-Base interactions energy: -600.616 where: short stacking energy: -267.259 Base-Backbone interact. energy: -0.597 local terms energy: -285.074980 where: bonds (distance) C4'-P energy: -52.353 bonds (distance) P-C4' energy: -59.095 flat angles C4'-P-C4' energy: -63.576 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -79.812 Dist. restrs. and SS energy: -109.800 (S_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: 176 Temperature: 1.050000 Total energy: -962.936542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.936542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.536542 (E_RNA) where: Base-Base interactions energy: -588.315 where: short stacking energy: -242.260 Base-Backbone interact. energy: -0.445 local terms energy: -251.776478 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -41.347 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -931.076715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.076715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.276715 (E_RNA) where: Base-Base interactions energy: -547.661 where: short stacking energy: -241.342 Base-Backbone interact. energy: -0.613 local terms energy: -255.002967 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -69.058 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -913.664569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.664569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.064569 (E_RNA) where: Base-Base interactions energy: -525.852 where: short stacking energy: -214.551 Base-Backbone interact. energy: -0.596 local terms energy: -257.616544 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -50.520 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -37.135 tors. eta vs tors. theta energy: -65.593 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -880.034086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.034086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.034086 (E_RNA) where: Base-Base interactions energy: -540.532 where: short stacking energy: -227.428 Base-Backbone interact. energy: -0.016 local terms energy: -213.486836 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -38.639 tors. eta vs tors. theta energy: -63.733 Dist. restrs. and SS energy: -126.000 (S_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: 176 Temperature: 1.250000 Total energy: -767.608648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.608648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.208648 (E_RNA) where: Base-Base interactions energy: -424.652 where: short stacking energy: -176.243 Base-Backbone interact. energy: -1.737 local terms energy: -218.819798 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -57.214 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: -122.400 (S_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: 176 Temperature: 1.300000 Total energy: -725.754919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.754919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.154919 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -153.982 Base-Backbone interact. energy: -0.914 local terms energy: -189.000722 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: -120.600 (S_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: 176 Temperature: 1.350000 Total energy: -707.271573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.271573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.671573 (E_RNA) where: Base-Base interactions energy: -393.928 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.513 local terms energy: -192.230806 where: bonds (distance) C4'-P energy: -35.119 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -30.942 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1044.548436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.548436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.148436 (E_RNA) where: Base-Base interactions energy: -638.056 where: short stacking energy: -279.375 Base-Backbone interact. energy: -0.876 local terms energy: -292.216909 where: bonds (distance) C4'-P energy: -55.693 bonds (distance) P-C4' energy: -60.911 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -41.694 tors. eta vs tors. theta energy: -83.526 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1028.644594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.644594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.844594 (E_RNA) where: Base-Base interactions energy: -606.210 where: short stacking energy: -252.270 Base-Backbone interact. energy: -2.388 local terms energy: -292.245950 where: bonds (distance) C4'-P energy: -59.985 bonds (distance) P-C4' energy: -61.253 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -44.177 tors. eta vs tors. theta energy: -68.751 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -975.867879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.867879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.067879 (E_RNA) where: Base-Base interactions energy: -598.437 where: short stacking energy: -264.485 Base-Backbone interact. energy: -0.813 local terms energy: -266.817973 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -72.378 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -967.905378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.905378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.905378 (E_RNA) where: Base-Base interactions energy: -572.316 where: short stacking energy: -246.809 Base-Backbone interact. energy: -1.310 local terms energy: -268.279763 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -39.259 tors. eta vs tors. theta energy: -72.689 Dist. restrs. and SS energy: -126.000 (S_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: 177 Temperature: 1.100000 Total energy: -924.686860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.686860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.286860 (E_RNA) where: Base-Base interactions energy: -544.072 where: short stacking energy: -227.161 Base-Backbone interact. energy: 1.829 local terms energy: -260.044212 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -60.023 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -883.842342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.842342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.042342 (E_RNA) where: Base-Base interactions energy: -518.371 where: short stacking energy: -222.975 Base-Backbone interact. energy: -1.076 local terms energy: -236.596145 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -53.889 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -895.755963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.755963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.755963 (E_RNA) where: Base-Base interactions energy: -525.298 where: short stacking energy: -227.954 Base-Backbone interact. energy: -0.461 local terms energy: -243.997147 where: bonds (distance) C4'-P energy: -56.439 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -66.677 Dist. restrs. and SS energy: -126.000 (S_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: 177 Temperature: 1.250000 Total energy: -761.978174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.978174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.178174 (E_RNA) where: Base-Base interactions energy: -424.516 where: short stacking energy: -175.965 Base-Backbone interact. energy: -0.969 local terms energy: -208.693395 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -733.624532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.624532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.424532 (E_RNA) where: Base-Base interactions energy: -413.365 where: short stacking energy: -172.457 Base-Backbone interact. energy: 1.589 local terms energy: -197.648531 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: -124.200 (S_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: 177 Temperature: 1.350000 Total energy: -692.413020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.413020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.213020 (E_RNA) where: Base-Base interactions energy: -384.636 where: short stacking energy: -146.290 Base-Backbone interact. energy: 2.586 local terms energy: -186.162684 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -58.387 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1044.911303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.911303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.311303 (E_RNA) where: Base-Base interactions energy: -636.100 where: short stacking energy: -265.548 Base-Backbone interact. energy: -1.273 local terms energy: -277.938290 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -59.347 flat angles P-C4'-P energy: -42.104 tors. eta vs tors. theta energy: -68.251 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1017.581671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.581671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.181671 (E_RNA) where: Base-Base interactions energy: -610.684 where: short stacking energy: -274.513 Base-Backbone interact. energy: -0.171 local terms energy: -293.326815 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -59.744 flat angles C4'-P-C4' energy: -62.508 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -82.345 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -989.366063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.366063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.566063 (E_RNA) where: Base-Base interactions energy: -606.857 where: short stacking energy: -270.259 Base-Backbone interact. energy: -2.052 local terms energy: -270.657391 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -50.986 flat angles C4'-P-C4' energy: -63.072 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -973.352628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.352628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.352628 (E_RNA) where: Base-Base interactions energy: -570.130 where: short stacking energy: -254.668 Base-Backbone interact. energy: 0.479 local terms energy: -277.701383 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -54.869 flat angles C4'-P-C4' energy: -57.973 flat angles P-C4'-P energy: -43.867 tors. eta vs tors. theta energy: -69.079 Dist. restrs. and SS energy: -126.000 (S_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: 178 Temperature: 1.100000 Total energy: -930.271963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.271963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.471963 (E_RNA) where: Base-Base interactions energy: -552.259 where: short stacking energy: -241.700 Base-Backbone interact. energy: -0.241 local terms energy: -249.971292 where: bonds (distance) C4'-P energy: -50.401 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -906.280533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.280533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.480533 (E_RNA) where: Base-Base interactions energy: -535.791 where: short stacking energy: -222.133 Base-Backbone interact. energy: -1.316 local terms energy: -241.373245 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -56.567 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -56.003 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -870.604275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.604275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.004275 (E_RNA) where: Base-Base interactions energy: -499.989 where: short stacking energy: -208.471 Base-Backbone interact. energy: -0.556 local terms energy: -240.459017 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -57.912 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -55.678 Dist. restrs. and SS energy: -129.600 (S_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: 178 Temperature: 1.250000 Total energy: -788.120998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.120998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.920998 (E_RNA) where: Base-Base interactions energy: -438.764 where: short stacking energy: -187.983 Base-Backbone interact. energy: -0.546 local terms energy: -233.611490 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -54.669 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -54.269 Dist. restrs. and SS energy: -115.200 (S_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: -739.290602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.290602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.090602 (E_RNA) where: Base-Base interactions energy: -417.179 where: short stacking energy: -172.095 Base-Backbone interact. energy: 5.084 local terms energy: -202.996497 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: -124.200 (S_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: 178 Temperature: 1.350000 Total energy: -682.237348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.237348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.437348 (E_RNA) where: Base-Base interactions energy: -371.102 where: short stacking energy: -138.978 Base-Backbone interact. energy: -2.183 local terms energy: -181.152219 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1041.100423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.100423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.300423 (E_RNA) where: Base-Base interactions energy: -631.847 where: short stacking energy: -259.329 Base-Backbone interact. energy: 0.318 local terms energy: -281.771715 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -48.297 tors. eta vs tors. theta energy: -70.307 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1018.510566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.510566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.710566 (E_RNA) where: Base-Base interactions energy: -631.639 where: short stacking energy: -278.071 Base-Backbone interact. energy: -0.799 local terms energy: -276.272412 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -80.145 Dist. restrs. and SS energy: -109.800 (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: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1013.909103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.909103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.109103 (E_RNA) where: Base-Base interactions energy: -618.540 where: short stacking energy: -281.639 Base-Backbone interact. energy: 1.129 local terms energy: -286.697735 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -58.648 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -83.504 Dist. restrs. and SS energy: -109.800 (S_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: 179 Temperature: 1.050000 Total energy: -959.750392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.750392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.950392 (E_RNA) where: Base-Base interactions energy: -552.810 where: short stacking energy: -245.313 Base-Backbone interact. energy: -0.430 local terms energy: -278.710454 where: bonds (distance) C4'-P energy: -51.139 bonds (distance) P-C4' energy: -61.183 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -66.901 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -950.416144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.416144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.816144 (E_RNA) where: Base-Base interactions energy: -562.973 where: short stacking energy: -256.338 Base-Backbone interact. energy: -0.165 local terms energy: -257.678745 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -56.452 flat angles P-C4'-P energy: -43.142 tors. eta vs tors. theta energy: -64.796 Dist. restrs. and SS energy: -129.600 (S_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: 179 Temperature: 1.150000 Total energy: -920.114280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.114280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.314280 (E_RNA) where: Base-Base interactions energy: -535.724 where: short stacking energy: -232.461 Base-Backbone interact. energy: -0.525 local terms energy: -256.065756 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -62.425 flat angles P-C4'-P energy: -48.065 tors. eta vs tors. theta energy: -67.789 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -892.239144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.239144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.239144 (E_RNA) where: Base-Base interactions energy: -509.766 where: short stacking energy: -218.308 Base-Backbone interact. energy: -0.434 local terms energy: -256.039435 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -56.775 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -62.452 Dist. restrs. and SS energy: -126.000 (S_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: -773.148265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.148265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.348265 (E_RNA) where: Base-Base interactions energy: -427.834 where: short stacking energy: -202.003 Base-Backbone interact. energy: 1.167 local terms energy: -218.681494 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -760.561808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.561808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.561808 (E_RNA) where: Base-Base interactions energy: -425.191 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.678 local terms energy: -208.693021 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: -126.000 (S_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: 179 Temperature: 1.350000 Total energy: -685.104687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.104687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.304687 (E_RNA) where: Base-Base interactions energy: -362.328 where: short stacking energy: -141.168 Base-Backbone interact. energy: -1.540 local terms energy: -193.436349 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1059.893788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.893788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.293788 (E_RNA) where: Base-Base interactions energy: -638.504 where: short stacking energy: -266.060 Base-Backbone interact. energy: -0.875 local terms energy: -290.915415 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -57.138 flat angles C4'-P-C4' energy: -64.205 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -71.485 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1033.447524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.447524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.847524 (E_RNA) where: Base-Base interactions energy: -618.959 where: short stacking energy: -277.359 Base-Backbone interact. energy: -0.695 local terms energy: -302.192984 where: bonds (distance) C4'-P energy: -61.133 bonds (distance) P-C4' energy: -47.352 flat angles C4'-P-C4' energy: -66.214 flat angles P-C4'-P energy: -43.400 tors. eta vs tors. theta energy: -84.093 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1006.038205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.038205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.438205 (E_RNA) where: Base-Base interactions energy: -596.081 where: short stacking energy: -264.327 Base-Backbone interact. energy: 0.416 local terms energy: -298.772886 where: bonds (distance) C4'-P energy: -62.817 bonds (distance) P-C4' energy: -57.937 flat angles C4'-P-C4' energy: -61.355 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -80.553 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -932.429604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.429604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.029604 (E_RNA) where: Base-Base interactions energy: -554.836 where: short stacking energy: -232.107 Base-Backbone interact. energy: 0.114 local terms energy: -255.307445 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -60.111 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -62.939 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -927.122165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.122165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.522165 (E_RNA) where: Base-Base interactions energy: -547.709 where: short stacking energy: -230.442 Base-Backbone interact. energy: -0.995 local terms energy: -248.818588 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -50.350 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -66.688 Dist. restrs. and SS energy: -129.600 (S_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: 180 Temperature: 1.150000 Total energy: -927.429397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.429397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.629397 (E_RNA) where: Base-Base interactions energy: -551.852 where: short stacking energy: -243.708 Base-Backbone interact. energy: -0.341 local terms energy: -247.437014 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -55.440 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -59.768 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -893.272002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.272002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.672002 (E_RNA) where: Base-Base interactions energy: -532.845 where: short stacking energy: -225.983 Base-Backbone interact. energy: -1.079 local terms energy: -229.748506 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -60.628 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -747.379091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.379091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.779091 (E_RNA) where: Base-Base interactions energy: -394.557 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.459 local terms energy: -222.762856 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: -129.600 (S_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: -750.752173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.752173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.952173 (E_RNA) where: Base-Base interactions energy: -429.892 where: short stacking energy: -168.141 Base-Backbone interact. energy: -0.182 local terms energy: -192.878432 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -666.393035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.393035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.593035 (E_RNA) where: Base-Base interactions energy: -358.905 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.214 local terms energy: -179.473977 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1060.732356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.732356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.932356 (E_RNA) where: Base-Base interactions energy: -665.376 where: short stacking energy: -284.971 Base-Backbone interact. energy: -0.644 local terms energy: -266.912731 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -60.597 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -76.880 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1039.138557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.138557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.538557 (E_RNA) where: Base-Base interactions energy: -629.598 where: short stacking energy: -280.235 Base-Backbone interact. energy: -0.540 local terms energy: -297.401072 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -86.816 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1005.407322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.407322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.607322 (E_RNA) where: Base-Base interactions energy: -618.100 where: short stacking energy: -253.944 Base-Backbone interact. energy: 1.407 local terms energy: -278.914317 where: bonds (distance) C4'-P energy: -56.232 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -79.671 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -950.310460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.310460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.710460 (E_RNA) where: Base-Base interactions energy: -560.090 where: short stacking energy: -245.514 Base-Backbone interact. energy: 0.703 local terms energy: -261.323766 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -70.682 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -913.083700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.083700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.483700 (E_RNA) where: Base-Base interactions energy: -550.983 where: short stacking energy: -235.517 Base-Backbone interact. energy: -1.150 local terms energy: -231.350501 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -59.802 Dist. restrs. and SS energy: -129.600 (S_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: 181 Temperature: 1.150000 Total energy: -908.039941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.039941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.039941 (E_RNA) where: Base-Base interactions energy: -534.551 where: short stacking energy: -223.358 Base-Backbone interact. energy: -0.230 local terms energy: -247.258964 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -60.348 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -874.670259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.670259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.870259 (E_RNA) where: Base-Base interactions energy: -509.879 where: short stacking energy: -213.401 Base-Backbone interact. energy: -0.330 local terms energy: -236.661922 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -58.827 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -748.199330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.199330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.599330 (E_RNA) where: Base-Base interactions energy: -399.060 where: short stacking energy: -169.231 Base-Backbone interact. energy: 2.826 local terms energy: -222.365849 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: -129.600 (S_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: 181 Temperature: 1.300000 Total energy: -746.341800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.341800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.341800 (E_RNA) where: Base-Base interactions energy: -427.284 where: short stacking energy: -151.350 Base-Backbone interact. energy: 0.330 local terms energy: -193.388607 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: -126.000 (S_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: 181 Temperature: 1.350000 Total energy: -672.212305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.212305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.212305 (E_RNA) where: Base-Base interactions energy: -372.134 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.179 local terms energy: -182.899799 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1038.695635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.695635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.095635 (E_RNA) where: Base-Base interactions energy: -640.682 where: short stacking energy: -262.407 Base-Backbone interact. energy: -0.769 local terms energy: -267.644494 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -51.591 flat angles C4'-P-C4' energy: -62.422 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -70.530 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1027.465729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.465729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.865729 (E_RNA) where: Base-Base interactions energy: -619.400 where: short stacking energy: -268.344 Base-Backbone interact. energy: 0.679 local terms energy: -297.144603 where: bonds (distance) C4'-P energy: -52.600 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -59.782 flat angles P-C4'-P energy: -46.262 tors. eta vs tors. theta energy: -79.714 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -1014.081960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.081960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.481960 (E_RNA) where: Base-Base interactions energy: -623.401 where: short stacking energy: -281.828 Base-Backbone interact. energy: 0.314 local terms energy: -279.395304 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -41.762 tors. eta vs tors. theta energy: -78.778 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -957.983285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.983285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.383285 (E_RNA) where: Base-Base interactions energy: -565.758 where: short stacking energy: -255.463 Base-Backbone interact. energy: -1.052 local terms energy: -261.572744 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -54.424 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -35.733 tors. eta vs tors. theta energy: -73.041 Dist. restrs. and SS energy: -129.600 (S_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: 182 Temperature: 1.100000 Total energy: -925.199974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.199974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.799974 (E_RNA) where: Base-Base interactions energy: -550.331 where: short stacking energy: -236.797 Base-Backbone interact. energy: -0.417 local terms energy: -252.051540 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -73.171 Dist. restrs. and SS energy: -122.400 (S_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: 182 Temperature: 1.150000 Total energy: -914.320475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.320475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.720475 (E_RNA) where: Base-Base interactions energy: -541.986 where: short stacking energy: -230.031 Base-Backbone interact. energy: 0.571 local terms energy: -243.305157 where: bonds (distance) C4'-P energy: -58.489 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -883.234201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.234201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.234201 (E_RNA) where: Base-Base interactions energy: -519.771 where: short stacking energy: -218.094 Base-Backbone interact. energy: -0.837 local terms energy: -236.625895 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -54.071 Dist. restrs. and SS energy: -126.000 (S_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: 182 Temperature: 1.250000 Total energy: -754.170381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.170381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.570381 (E_RNA) where: Base-Base interactions energy: -402.203 where: short stacking energy: -175.368 Base-Backbone interact. energy: 0.732 local terms energy: -232.099849 where: bonds (distance) C4'-P energy: -50.958 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -42.624 Dist. restrs. and SS energy: -120.600 (S_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: 182 Temperature: 1.300000 Total energy: -741.858857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.858857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.258857 (E_RNA) where: Base-Base interactions energy: -426.287 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.854 local terms energy: -185.117321 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: -129.600 (S_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: 182 Temperature: 1.350000 Total energy: -714.805163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.805163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.005163 (E_RNA) where: Base-Base interactions energy: -383.844 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.402 local terms energy: -202.759143 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1046.747489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.747489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.347489 (E_RNA) where: Base-Base interactions energy: -645.206 where: short stacking energy: -265.082 Base-Backbone interact. energy: -0.849 local terms energy: -278.291638 where: bonds (distance) C4'-P energy: -56.404 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -71.533 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1026.538616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.538616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.538616 (E_RNA) where: Base-Base interactions energy: -624.877 where: short stacking energy: -279.612 Base-Backbone interact. energy: -1.118 local terms energy: -292.543685 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -68.271 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -87.262 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -1009.255786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.255786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.455786 (E_RNA) where: Base-Base interactions energy: -608.711 where: short stacking energy: -271.671 Base-Backbone interact. energy: 1.117 local terms energy: -291.861936 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -50.616 flat angles C4'-P-C4' energy: -64.793 flat angles P-C4'-P energy: -43.303 tors. eta vs tors. theta energy: -79.529 Dist. restrs. and SS energy: -109.800 (S_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: 183 Temperature: 1.050000 Total energy: -961.720400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.720400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.120400 (E_RNA) where: Base-Base interactions energy: -568.731 where: short stacking energy: -242.942 Base-Backbone interact. energy: -0.601 local terms energy: -262.788310 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -60.412 flat angles P-C4'-P energy: -37.966 tors. eta vs tors. theta energy: -65.974 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -938.487129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.487129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.087129 (E_RNA) where: Base-Base interactions energy: -549.917 where: short stacking energy: -241.172 Base-Backbone interact. energy: -1.106 local terms energy: -265.063645 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -58.320 flat angles C4'-P-C4' energy: -50.921 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -64.150 Dist. restrs. and SS energy: -122.400 (S_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: 183 Temperature: 1.150000 Total energy: -913.207472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.207472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.607472 (E_RNA) where: Base-Base interactions energy: -530.205 where: short stacking energy: -213.365 Base-Backbone interact. energy: -1.217 local terms energy: -261.186001 where: bonds (distance) C4'-P energy: -55.416 bonds (distance) P-C4' energy: -58.251 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -889.173888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.173888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.173888 (E_RNA) where: Base-Base interactions energy: -540.792 where: short stacking energy: -223.177 Base-Backbone interact. energy: 0.050 local terms energy: -222.432164 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -58.869 Dist. restrs. and SS energy: -126.000 (S_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: 183 Temperature: 1.250000 Total energy: -778.722154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.722154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.522154 (E_RNA) where: Base-Base interactions energy: -442.089 where: short stacking energy: -193.998 Base-Backbone interact. energy: -1.057 local terms energy: -211.376449 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: -124.200 (S_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: 183 Temperature: 1.300000 Total energy: -728.177753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.177753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.577753 (E_RNA) where: Base-Base interactions energy: -385.812 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.663 local terms energy: -212.102707 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -40.657 Dist. restrs. and SS energy: -129.600 (S_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: 183 Temperature: 1.350000 Total energy: -708.019288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.019288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.819288 (E_RNA) where: Base-Base interactions energy: -395.149 where: short stacking energy: -170.365 Base-Backbone interact. energy: -1.111 local terms energy: -187.558826 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1047.232626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.232626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.632626 (E_RNA) where: Base-Base interactions energy: -635.300 where: short stacking energy: -250.383 Base-Backbone interact. energy: -0.330 local terms energy: -282.002180 where: bonds (distance) C4'-P energy: -60.162 bonds (distance) P-C4' energy: -55.655 flat angles C4'-P-C4' energy: -57.273 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -71.634 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1020.528028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.528028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.728028 (E_RNA) where: Base-Base interactions energy: -618.851 where: short stacking energy: -271.877 Base-Backbone interact. energy: -0.804 local terms energy: -291.073054 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -62.115 flat angles C4'-P-C4' energy: -62.892 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -77.091 Dist. restrs. and SS energy: -109.800 (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: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1009.212280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.212280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.612280 (E_RNA) where: Base-Base interactions energy: -607.035 where: short stacking energy: -276.277 Base-Backbone interact. energy: -0.462 local terms energy: -290.115382 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -61.852 flat angles P-C4'-P energy: -42.296 tors. eta vs tors. theta energy: -81.808 Dist. restrs. and SS energy: -111.600 (S_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: 184 Temperature: 1.050000 Total energy: -940.007335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.007335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.007335 (E_RNA) where: Base-Base interactions energy: -563.732 where: short stacking energy: -245.125 Base-Backbone interact. energy: -0.711 local terms energy: -249.564133 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -71.072 Dist. restrs. and SS energy: -126.000 (S_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: 184 Temperature: 1.100000 Total energy: -933.085959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.085959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.485959 (E_RNA) where: Base-Base interactions energy: -552.069 where: short stacking energy: -230.693 Base-Backbone interact. energy: 0.564 local terms energy: -251.981237 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -48.212 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -66.677 Dist. restrs. and SS energy: -129.600 (S_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: -913.116492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.116492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.916492 (E_RNA) where: Base-Base interactions energy: -533.619 where: short stacking energy: -229.592 Base-Backbone interact. energy: -0.007 local terms energy: -255.289594 where: bonds (distance) C4'-P energy: -53.416 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -55.015 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -67.307 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -881.616199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.616199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.016199 (E_RNA) where: Base-Base interactions energy: -526.024 where: short stacking energy: -223.781 Base-Backbone interact. energy: -0.877 local terms energy: -225.114811 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -756.014758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.014758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.214758 (E_RNA) where: Base-Base interactions energy: -397.676 where: short stacking energy: -157.952 Base-Backbone interact. energy: 1.127 local terms energy: -231.666016 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -56.394 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: -127.800 (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: 184 Temperature: 1.300000 Total energy: -726.646236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.646236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.446236 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -165.432 Base-Backbone interact. energy: 0.153 local terms energy: -196.019875 where: bonds (distance) C4'-P energy: -49.636 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: -124.200 (S_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: 184 Temperature: 1.350000 Total energy: -681.802429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.802429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.602429 (E_RNA) where: Base-Base interactions energy: -364.810 where: short stacking energy: -160.688 Base-Backbone interact. energy: 0.051 local terms energy: -192.842944 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1038.439803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.439803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.639803 (E_RNA) where: Base-Base interactions energy: -626.432 where: short stacking energy: -265.712 Base-Backbone interact. energy: -0.961 local terms energy: -283.246870 where: bonds (distance) C4'-P energy: -54.128 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -61.428 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -70.941 Dist. restrs. and SS energy: -127.800 (S_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: 185 Temperature: 0.950000 Total energy: -1024.652388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.652388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.052388 (E_RNA) where: Base-Base interactions energy: -620.894 where: short stacking energy: -276.703 Base-Backbone interact. energy: -1.062 local terms energy: -291.095792 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -51.284 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -43.597 tors. eta vs tors. theta energy: -86.261 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1023.486333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.486333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.686333 (E_RNA) where: Base-Base interactions energy: -623.792 where: short stacking energy: -282.723 Base-Backbone interact. energy: 2.708 local terms energy: -292.601761 where: bonds (distance) C4'-P energy: -53.165 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -42.199 tors. eta vs tors. theta energy: -81.893 Dist. restrs. and SS energy: -109.800 (S_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: 185 Temperature: 1.050000 Total energy: -961.050595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.050595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.250595 (E_RNA) where: Base-Base interactions energy: -565.696 where: short stacking energy: -242.162 Base-Backbone interact. energy: 1.972 local terms energy: -269.526992 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -59.432 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -67.738 Dist. restrs. and SS energy: -127.800 (S_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: 185 Temperature: 1.100000 Total energy: -926.078532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.078532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.078532 (E_RNA) where: Base-Base interactions energy: -540.551 where: short stacking energy: -225.004 Base-Backbone interact. energy: -0.913 local terms energy: -258.614017 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -55.098 flat angles C4'-P-C4' energy: -59.625 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -68.320 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -914.498484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.498484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.498484 (E_RNA) where: Base-Base interactions energy: -541.027 where: short stacking energy: -230.017 Base-Backbone interact. energy: 0.821 local terms energy: -248.292611 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -866.766109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.766109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.966109 (E_RNA) where: Base-Base interactions energy: -496.159 where: short stacking energy: -215.828 Base-Backbone interact. energy: -0.411 local terms energy: -242.395910 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -49.583 flat angles C4'-P-C4' energy: -58.805 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -55.277 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -738.353863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.353863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.753863 (E_RNA) where: Base-Base interactions energy: -403.461 where: short stacking energy: -160.511 Base-Backbone interact. energy: -3.832 local terms energy: -201.460902 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: -129.600 (S_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: 185 Temperature: 1.300000 Total energy: -725.033443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.033443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.433443 (E_RNA) where: Base-Base interactions energy: -393.474 where: short stacking energy: -172.774 Base-Backbone interact. energy: 1.387 local terms energy: -203.346070 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: -129.600 (S_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: 185 Temperature: 1.350000 Total energy: -691.233294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.233294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.233294 (E_RNA) where: Base-Base interactions energy: -386.906 where: short stacking energy: -155.511 Base-Backbone interact. energy: 2.637 local terms energy: -180.964717 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1051.304695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.304695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.504695 (E_RNA) where: Base-Base interactions energy: -626.525 where: short stacking energy: -260.013 Base-Backbone interact. energy: 0.396 local terms energy: -297.375431 where: bonds (distance) C4'-P energy: -58.567 bonds (distance) P-C4' energy: -58.942 flat angles C4'-P-C4' energy: -61.559 flat angles P-C4'-P energy: -47.640 tors. eta vs tors. theta energy: -70.667 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1060.507579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.507579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.907579 (E_RNA) where: Base-Base interactions energy: -639.783 where: short stacking energy: -290.390 Base-Backbone interact. energy: -0.454 local terms energy: -308.670268 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -57.111 flat angles C4'-P-C4' energy: -60.775 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -84.957 Dist. restrs. and SS energy: -111.600 (S_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: 186 Temperature: 1.000000 Total energy: -986.633312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.633312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.033312 (E_RNA) where: Base-Base interactions energy: -572.820 where: short stacking energy: -249.222 Base-Backbone interact. energy: 0.595 local terms energy: -284.807998 where: bonds (distance) C4'-P energy: -57.816 bonds (distance) P-C4' energy: -59.487 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -66.872 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -990.871617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.871617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.271617 (E_RNA) where: Base-Base interactions energy: -606.954 where: short stacking energy: -276.402 Base-Backbone interact. energy: -0.277 local terms energy: -272.040653 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -50.857 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -79.317 Dist. restrs. and SS energy: -111.600 (S_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: 186 Temperature: 1.100000 Total energy: -945.092452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.092452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.292452 (E_RNA) where: Base-Base interactions energy: -552.267 where: short stacking energy: -244.144 Base-Backbone interact. energy: 0.359 local terms energy: -265.384207 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -60.072 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -68.114 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -913.124124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.124124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.524124 (E_RNA) where: Base-Base interactions energy: -536.254 where: short stacking energy: -222.629 Base-Backbone interact. energy: 1.753 local terms energy: -249.022766 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -60.488 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -889.228773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.228773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.228773 (E_RNA) where: Base-Base interactions energy: -515.894 where: short stacking energy: -209.722 Base-Backbone interact. energy: 0.878 local terms energy: -248.213146 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -740.972985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.972985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.972985 (E_RNA) where: Base-Base interactions energy: -409.982 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.383 local terms energy: -204.608689 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: -126.000 (S_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: 186 Temperature: 1.300000 Total energy: -725.445547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.445547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.245547 (E_RNA) where: Base-Base interactions energy: -405.157 where: short stacking energy: -168.593 Base-Backbone interact. energy: -1.108 local terms energy: -194.980115 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: -124.200 (S_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: -710.246231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.246231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.246231 (E_RNA) where: Base-Base interactions energy: -376.541 where: short stacking energy: -156.788 Base-Backbone interact. energy: -1.632 local terms energy: -206.073460 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -56.740 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1053.213578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.213578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.613578 (E_RNA) where: Base-Base interactions energy: -646.452 where: short stacking energy: -258.402 Base-Backbone interact. energy: -1.457 local terms energy: -275.703913 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -56.947 flat angles P-C4'-P energy: -45.501 tors. eta vs tors. theta energy: -69.325 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1018.992852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.992852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.392852 (E_RNA) where: Base-Base interactions energy: -625.590 where: short stacking energy: -283.399 Base-Backbone interact. energy: -0.363 local terms energy: -290.440124 where: bonds (distance) C4'-P energy: -57.464 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -82.818 Dist. restrs. and SS energy: -102.600 (S_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: -983.642123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.642123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.042123 (E_RNA) where: Base-Base interactions energy: -582.302 where: short stacking energy: -261.676 Base-Backbone interact. energy: -0.543 local terms energy: -271.197493 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -59.340 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -70.425 Dist. restrs. and SS energy: -129.600 (S_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: -989.367095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.367095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.167095 (E_RNA) where: Base-Base interactions energy: -607.171 where: short stacking energy: -280.664 Base-Backbone interact. energy: -1.135 local terms energy: -274.861246 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -82.102 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -916.703508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.703508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.703508 (E_RNA) where: Base-Base interactions energy: -540.204 where: short stacking energy: -242.067 Base-Backbone interact. energy: -0.623 local terms energy: -249.876703 where: bonds (distance) C4'-P energy: -41.647 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -60.161 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -60.576 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -895.345414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.345414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.545414 (E_RNA) where: Base-Base interactions energy: -519.559 where: short stacking energy: -209.122 Base-Backbone interact. energy: -0.018 local terms energy: -247.968417 where: bonds (distance) C4'-P energy: -53.895 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -60.267 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -897.754294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.754294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.154294 (E_RNA) where: Base-Base interactions energy: -533.728 where: short stacking energy: -225.950 Base-Backbone interact. energy: 3.129 local terms energy: -237.555828 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -55.542 Dist. restrs. and SS energy: -129.600 (S_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: 187 Temperature: 1.250000 Total energy: -745.771942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.771942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.771942 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -174.224 Base-Backbone interact. energy: -0.867 local terms energy: -208.437572 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -714.485498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.485498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.685498 (E_RNA) where: Base-Base interactions energy: -398.272 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.815 local terms energy: -187.598680 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -44.505 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -715.551137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.551137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.551137 (E_RNA) where: Base-Base interactions energy: -376.921 where: short stacking energy: -157.484 Base-Backbone interact. energy: -1.883 local terms energy: -210.746596 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1032.851196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.851196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.051196 (E_RNA) where: Base-Base interactions energy: -637.667 where: short stacking energy: -264.471 Base-Backbone interact. energy: 2.970 local terms energy: -270.354244 where: bonds (distance) C4'-P energy: -42.534 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -62.865 flat angles P-C4'-P energy: -44.609 tors. eta vs tors. theta energy: -67.358 Dist. restrs. and SS energy: -127.800 (S_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: 188 Temperature: 0.950000 Total energy: -1013.124154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.124154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.724154 (E_RNA) where: Base-Base interactions energy: -595.124 where: short stacking energy: -260.204 Base-Backbone interact. energy: -1.837 local terms energy: -302.763027 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -58.849 flat angles C4'-P-C4' energy: -67.305 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -74.840 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. 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: -1004.305748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.305748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.905748 (E_RNA) where: Base-Base interactions energy: -623.793 where: short stacking energy: -266.652 Base-Backbone interact. energy: -0.063 local terms energy: -267.049427 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -44.082 tors. eta vs tors. theta energy: -73.058 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -950.970888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.970888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.370888 (E_RNA) where: Base-Base interactions energy: -562.178 where: short stacking energy: -240.913 Base-Backbone interact. energy: -0.363 local terms energy: -258.830164 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -59.919 flat angles C4'-P-C4' energy: -55.514 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -64.221 Dist. restrs. and SS energy: -129.600 (S_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: 188 Temperature: 1.100000 Total energy: -929.205818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.205818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.605818 (E_RNA) where: Base-Base interactions energy: -535.641 where: short stacking energy: -224.193 Base-Backbone interact. energy: -1.005 local terms energy: -262.959528 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -63.116 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -913.023257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.023257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.223257 (E_RNA) where: Base-Base interactions energy: -533.646 where: short stacking energy: -216.203 Base-Backbone interact. energy: 0.955 local terms energy: -252.532417 where: bonds (distance) C4'-P energy: -57.255 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -879.276182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.276182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.476182 (E_RNA) where: Base-Base interactions energy: -529.821 where: short stacking energy: -214.339 Base-Backbone interact. energy: 2.800 local terms energy: -224.455258 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -49.633 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -54.588 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -761.720303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.720303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.720303 (E_RNA) where: Base-Base interactions energy: -422.899 where: short stacking energy: -179.011 Base-Backbone interact. energy: -1.571 local terms energy: -211.250019 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: -126.000 (S_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: -728.964544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.964544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.164544 (E_RNA) where: Base-Base interactions energy: -402.432 where: short stacking energy: -164.170 Base-Backbone interact. energy: -1.575 local terms energy: -197.157361 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -699.725304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.725304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.725304 (E_RNA) where: Base-Base interactions energy: -383.366 where: short stacking energy: -160.907 Base-Backbone interact. energy: -1.033 local terms energy: -189.326353 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1045.450224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.450224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.850224 (E_RNA) where: Base-Base interactions energy: -631.914 where: short stacking energy: -253.765 Base-Backbone interact. energy: -0.436 local terms energy: -283.500235 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1023.232387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.232387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.632387 (E_RNA) where: Base-Base interactions energy: -625.838 where: short stacking energy: -288.335 Base-Backbone interact. energy: 1.983 local terms energy: -287.777171 where: bonds (distance) C4'-P energy: -53.428 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -50.526 tors. eta vs tors. theta energy: -80.006 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -1011.583540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.583540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.183540 (E_RNA) where: Base-Base interactions energy: -616.465 where: short stacking energy: -262.679 Base-Backbone interact. energy: -0.626 local terms energy: -281.092158 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -52.341 flat angles C4'-P-C4' energy: -61.113 flat angles P-C4'-P energy: -40.978 tors. eta vs tors. theta energy: -81.378 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -943.331704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.331704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.131704 (E_RNA) where: Base-Base interactions energy: -567.327 where: short stacking energy: -238.745 Base-Backbone interact. energy: 0.007 local terms energy: -251.812034 where: bonds (distance) C4'-P energy: -52.893 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -65.327 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -917.632835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.632835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.632835 (E_RNA) where: Base-Base interactions energy: -545.423 where: short stacking energy: -229.054 Base-Backbone interact. energy: -0.751 local terms energy: -245.459116 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -59.418 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -55.548 Dist. restrs. and SS energy: -126.000 (S_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: 189 Temperature: 1.150000 Total energy: -910.380044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.380044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.580044 (E_RNA) where: Base-Base interactions energy: -527.433 where: short stacking energy: -227.050 Base-Backbone interact. energy: -0.486 local terms energy: -254.660825 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -68.680 Dist. restrs. and SS energy: -127.800 (S_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: 189 Temperature: 1.200000 Total energy: -875.759511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.759511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.759511 (E_RNA) where: Base-Base interactions energy: -509.696 where: short stacking energy: -217.360 Base-Backbone interact. energy: 2.235 local terms energy: -242.298890 where: bonds (distance) C4'-P energy: -51.898 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -38.681 tors. eta vs tors. theta energy: -59.510 Dist. restrs. and SS energy: -126.000 (S_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: -763.333190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.333190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.133190 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -171.921 Base-Backbone interact. energy: -0.383 local terms energy: -221.551973 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -38.171 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: -124.200 (S_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: 189 Temperature: 1.300000 Total energy: -753.164730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.164730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.164730 (E_RNA) where: Base-Base interactions energy: -401.540 where: short stacking energy: -156.088 Base-Backbone interact. energy: -1.251 local terms energy: -224.374248 where: bonds (distance) C4'-P energy: -55.979 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -41.091 Dist. restrs. and SS energy: -126.000 (S_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: 189 Temperature: 1.350000 Total energy: -706.980509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.980509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.580509 (E_RNA) where: Base-Base interactions energy: -389.319 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.615 local terms energy: -194.646554 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -45.942 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1039.514918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.514918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.114918 (E_RNA) where: Base-Base interactions energy: -615.279 where: short stacking energy: -280.952 Base-Backbone interact. energy: -0.824 local terms energy: -310.012328 where: bonds (distance) C4'-P energy: -54.749 bonds (distance) P-C4' energy: -65.053 flat angles C4'-P-C4' energy: -65.089 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -84.447 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1026.808573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.808573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.208573 (E_RNA) where: Base-Base interactions energy: -628.963 where: short stacking energy: -254.734 Base-Backbone interact. energy: -0.426 local terms energy: -267.819604 where: bonds (distance) C4'-P energy: -54.102 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -59.203 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -68.588 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1013.636704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.636704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.836704 (E_RNA) where: Base-Base interactions energy: -617.228 where: short stacking energy: -285.619 Base-Backbone interact. energy: -0.468 local terms energy: -286.141198 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -44.414 tors. eta vs tors. theta energy: -85.252 Dist. restrs. and SS energy: -109.800 (S_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: 190 Temperature: 1.050000 Total energy: -942.008118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.008118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.008118 (E_RNA) where: Base-Base interactions energy: -552.577 where: short stacking energy: -236.250 Base-Backbone interact. energy: 0.215 local terms energy: -263.645704 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -57.769 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -75.132 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -949.365404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.365404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.365404 (E_RNA) where: Base-Base interactions energy: -561.806 where: short stacking energy: -249.645 Base-Backbone interact. energy: -0.787 local terms energy: -260.772822 where: bonds (distance) C4'-P energy: -48.697 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -59.302 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -71.828 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -918.038064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.038064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.438064 (E_RNA) where: Base-Base interactions energy: -537.008 where: short stacking energy: -222.742 Base-Backbone interact. energy: -1.304 local terms energy: -250.125572 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -60.412 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -61.503 Dist. restrs. and SS energy: -129.600 (S_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: 190 Temperature: 1.200000 Total energy: -859.141415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.141415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.541415 (E_RNA) where: Base-Base interactions energy: -486.725 where: short stacking energy: -204.454 Base-Backbone interact. energy: 0.902 local terms energy: -243.718890 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -57.395 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -54.247 Dist. restrs. and SS energy: -129.600 (S_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: 190 Temperature: 1.250000 Total energy: -810.699845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.699845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.699845 (E_RNA) where: Base-Base interactions energy: -458.539 where: short stacking energy: -197.000 Base-Backbone interact. energy: 1.056 local terms energy: -227.217413 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -720.059360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.059360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.459360 (E_RNA) where: Base-Base interactions energy: -402.456 where: short stacking energy: -170.408 Base-Backbone interact. energy: 0.967 local terms energy: -188.970135 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: -129.600 (S_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: 190 Temperature: 1.350000 Total energy: -736.824387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.824387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.024387 (E_RNA) where: Base-Base interactions energy: -405.019 where: short stacking energy: -171.634 Base-Backbone interact. energy: 3.928 local terms energy: -216.933083 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -36.217 flat angles C4'-P-C4' energy: -60.046 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1050.518922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.518922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.718922 (E_RNA) where: Base-Base interactions energy: -637.752 where: short stacking energy: -281.887 Base-Backbone interact. energy: -1.544 local terms energy: -301.422370 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -60.005 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -84.600 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1023.207318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.207318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.207318 (E_RNA) where: Base-Base interactions energy: -620.590 where: short stacking energy: -264.942 Base-Backbone interact. energy: -0.174 local terms energy: -276.443268 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -67.287 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -65.803 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1035.945498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.945498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.345498 (E_RNA) where: Base-Base interactions energy: -634.103 where: short stacking energy: -291.048 Base-Backbone interact. energy: -0.779 local terms energy: -289.463645 where: bonds (distance) C4'-P energy: -52.288 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -64.516 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -87.188 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -960.801414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.801414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.801414 (E_RNA) where: Base-Base interactions energy: -580.901 where: short stacking energy: -249.239 Base-Backbone interact. energy: -0.175 local terms energy: -253.726149 where: bonds (distance) C4'-P energy: -49.038 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -64.460 Dist. restrs. and SS energy: -126.000 (S_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: 191 Temperature: 1.100000 Total energy: -922.293207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.293207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.493207 (E_RNA) where: Base-Base interactions energy: -541.842 where: short stacking energy: -224.938 Base-Backbone interact. energy: -0.642 local terms energy: -252.009615 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -62.336 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -58.348 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -880.224293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.224293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.424293 (E_RNA) where: Base-Base interactions energy: -520.796 where: short stacking energy: -213.440 Base-Backbone interact. energy: -0.472 local terms energy: -231.155992 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -53.425 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -60.737 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -865.602340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.602340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.802340 (E_RNA) where: Base-Base interactions energy: -494.309 where: short stacking energy: -210.194 Base-Backbone interact. energy: -2.038 local terms energy: -241.455063 where: bonds (distance) C4'-P energy: -54.839 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -52.195 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -747.212201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.212201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.012201 (E_RNA) where: Base-Base interactions energy: -412.120 where: short stacking energy: -173.137 Base-Backbone interact. energy: -1.276 local terms energy: -209.615993 where: bonds (distance) C4'-P energy: -52.594 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: -124.200 (S_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: 191 Temperature: 1.300000 Total energy: -734.664952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.664952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.664952 (E_RNA) where: Base-Base interactions energy: -388.533 where: short stacking energy: -156.811 Base-Backbone interact. energy: -1.932 local terms energy: -218.199381 where: bonds (distance) C4'-P energy: -51.171 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: -126.000 (S_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: 191 Temperature: 1.350000 Total energy: -748.270624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.270624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.670624 (E_RNA) where: Base-Base interactions energy: -421.871 where: short stacking energy: -177.042 Base-Backbone interact. energy: -1.319 local terms energy: -195.480733 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: -129.600 (S_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: 192 Temperature: 0.900000 Total energy: -1054.836665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.836665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.236665 (E_RNA) where: Base-Base interactions energy: -646.899 where: short stacking energy: -288.084 Base-Backbone interact. energy: -0.286 local terms energy: -296.050974 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -58.079 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -43.219 tors. eta vs tors. theta energy: -84.867 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1030.013208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.013208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.413208 (E_RNA) where: Base-Base interactions energy: -619.424 where: short stacking energy: -256.837 Base-Backbone interact. energy: -1.303 local terms energy: -279.686188 where: bonds (distance) C4'-P energy: -55.490 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -64.063 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -68.806 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1019.406821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.406821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.606821 (E_RNA) where: Base-Base interactions energy: -620.429 where: short stacking energy: -290.256 Base-Backbone interact. energy: -0.400 local terms energy: -288.777387 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -66.494 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -87.000 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -969.975495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.975495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.375495 (E_RNA) where: Base-Base interactions energy: -575.315 where: short stacking energy: -249.545 Base-Backbone interact. energy: 0.032 local terms energy: -265.093094 where: bonds (distance) C4'-P energy: -58.140 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -57.973 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -75.902 Dist. restrs. and SS energy: -129.600 (S_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: 192 Temperature: 1.100000 Total energy: -913.809092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.809092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.609092 (E_RNA) where: Base-Base interactions energy: -534.302 where: short stacking energy: -219.345 Base-Backbone interact. energy: -1.121 local terms energy: -254.186256 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -50.538 flat angles P-C4'-P energy: -40.804 tors. eta vs tors. theta energy: -59.598 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -869.825459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.825459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.225459 (E_RNA) where: Base-Base interactions energy: -494.610 where: short stacking energy: -207.538 Base-Backbone interact. energy: 0.653 local terms energy: -246.267999 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -62.463 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -888.643710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.643710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.043710 (E_RNA) where: Base-Base interactions energy: -520.051 where: short stacking energy: -220.205 Base-Backbone interact. energy: 2.293 local terms energy: -241.285887 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -59.408 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -65.072 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -694.398705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.398705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.398705 (E_RNA) where: Base-Base interactions energy: -367.509 where: short stacking energy: -163.041 Base-Backbone interact. energy: 0.023 local terms energy: -209.912689 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: -117.000 (S_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: 192 Temperature: 1.300000 Total energy: -759.199671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.199671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.199671 (E_RNA) where: Base-Base interactions energy: -431.222 where: short stacking energy: -174.611 Base-Backbone interact. energy: -0.237 local terms energy: -201.739960 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: -126.000 (S_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: 192 Temperature: 1.350000 Total energy: -743.770940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.770940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.370940 (E_RNA) where: Base-Base interactions energy: -412.944 where: short stacking energy: -167.122 Base-Backbone interact. energy: 4.046 local terms energy: -212.473263 where: bonds (distance) C4'-P energy: -49.724 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1055.332017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.332017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.732017 (E_RNA) where: Base-Base interactions energy: -644.361 where: short stacking energy: -292.009 Base-Backbone interact. energy: -0.148 local terms energy: -299.222899 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -60.060 flat angles P-C4'-P energy: -46.446 tors. eta vs tors. theta energy: -86.383 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1028.053066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.053066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.253066 (E_RNA) where: Base-Base interactions energy: -620.119 where: short stacking energy: -272.005 Base-Backbone interact. energy: -0.816 local terms energy: -297.317874 where: bonds (distance) C4'-P energy: -56.058 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -61.552 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -79.127 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1013.034626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.034626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.234626 (E_RNA) where: Base-Base interactions energy: -623.894 where: short stacking energy: -263.145 Base-Backbone interact. energy: -1.434 local terms energy: -259.906480 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -57.237 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -971.592432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.592432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.992432 (E_RNA) where: Base-Base interactions energy: -582.079 where: short stacking energy: -249.698 Base-Backbone interact. energy: -0.267 local terms energy: -259.646037 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -59.970 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -70.001 Dist. restrs. and SS energy: -129.600 (S_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: 193 Temperature: 1.100000 Total energy: -922.836451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.836451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.236451 (E_RNA) where: Base-Base interactions energy: -532.336 where: short stacking energy: -226.392 Base-Backbone interact. energy: -0.282 local terms energy: -260.618922 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -54.877 flat angles C4'-P-C4' energy: -60.252 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -904.649937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.649937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.849937 (E_RNA) where: Base-Base interactions energy: -542.798 where: short stacking energy: -220.428 Base-Backbone interact. energy: -0.462 local terms energy: -233.589657 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -62.251 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -883.290341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.290341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.490341 (E_RNA) where: Base-Base interactions energy: -519.834 where: short stacking energy: -225.255 Base-Backbone interact. energy: 1.378 local terms energy: -246.034713 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -35.639 tors. eta vs tors. theta energy: -58.915 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -780.377054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.377054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.777054 (E_RNA) where: Base-Base interactions energy: -438.325 where: short stacking energy: -169.773 Base-Backbone interact. energy: -1.979 local terms energy: -210.473187 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -666.031214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.031214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.831214 (E_RNA) where: Base-Base interactions energy: -350.109 where: short stacking energy: -140.235 Base-Backbone interact. energy: -2.452 local terms energy: -207.270427 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -56.333 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: -106.200 (S_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: 193 Temperature: 1.350000 Total energy: -730.316392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.316392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.516392 (E_RNA) where: Base-Base interactions energy: -414.578 where: short stacking energy: -182.109 Base-Backbone interact. energy: -0.703 local terms energy: -187.235442 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -43.446 Dist. restrs. and SS energy: -127.800 (S_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: 194 Temperature: 0.900000 Total energy: -1042.475780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.475780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.675780 (E_RNA) where: Base-Base interactions energy: -634.963 where: short stacking energy: -288.551 Base-Backbone interact. energy: 0.260 local terms energy: -297.972785 where: bonds (distance) C4'-P energy: -54.776 bonds (distance) P-C4' energy: -57.578 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -41.486 tors. eta vs tors. theta energy: -84.861 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1029.902595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.902595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.502595 (E_RNA) where: Base-Base interactions energy: -626.782 where: short stacking energy: -283.925 Base-Backbone interact. energy: -0.099 local terms energy: -289.622301 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -58.168 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -82.978 Dist. restrs. and SS energy: -113.400 (S_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: 194 Temperature: 1.000000 Total energy: -1011.665431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.665431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.065431 (E_RNA) where: Base-Base interactions energy: -619.231 where: short stacking energy: -266.396 Base-Backbone interact. energy: 0.736 local terms energy: -263.570782 where: bonds (distance) C4'-P energy: -51.601 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -59.817 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -67.557 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -970.021532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.021532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.021532 (E_RNA) where: Base-Base interactions energy: -583.826 where: short stacking energy: -248.725 Base-Backbone interact. energy: -0.415 local terms energy: -259.780252 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -58.321 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -72.247 Dist. restrs. and SS energy: -126.000 (S_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: 194 Temperature: 1.100000 Total energy: -918.542991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.542991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.742991 (E_RNA) where: Base-Base interactions energy: -554.649 where: short stacking energy: -221.691 Base-Backbone interact. energy: -1.018 local terms energy: -235.075715 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -895.578041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.578041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.978041 (E_RNA) where: Base-Base interactions energy: -515.918 where: short stacking energy: -227.306 Base-Backbone interact. energy: -0.418 local terms energy: -249.642410 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -57.863 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -61.693 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -827.405327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.405327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.405327 (E_RNA) where: Base-Base interactions energy: -489.358 where: short stacking energy: -200.442 Base-Backbone interact. energy: -1.023 local terms energy: -211.024729 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -53.233 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -54.389 Dist. restrs. and SS energy: -126.000 (S_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: 194 Temperature: 1.250000 Total energy: -790.058780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.058780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.258780 (E_RNA) where: Base-Base interactions energy: -432.974 where: short stacking energy: -183.190 Base-Backbone interact. energy: -1.318 local terms energy: -227.967164 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -52.541 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -768.767192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.767192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.767192 (E_RNA) where: Base-Base interactions energy: -428.205 where: short stacking energy: -176.757 Base-Backbone interact. energy: -0.717 local terms energy: -213.844659 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -720.320542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.320542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.920542 (E_RNA) where: Base-Base interactions energy: -385.564 where: short stacking energy: -154.835 Base-Backbone interact. energy: 1.419 local terms energy: -213.775721 where: bonds (distance) C4'-P energy: -53.605 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1041.959873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.959873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.359873 (E_RNA) where: Base-Base interactions energy: -630.586 where: short stacking energy: -282.004 Base-Backbone interact. energy: -1.000 local terms energy: -298.773406 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -61.645 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -43.973 tors. eta vs tors. theta energy: -86.727 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1010.246628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.246628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.646628 (E_RNA) where: Base-Base interactions energy: -618.184 where: short stacking energy: -259.508 Base-Backbone interact. energy: 6.096 local terms energy: -268.559117 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -50.843 flat angles C4'-P-C4' energy: -63.453 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -64.196 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1037.430531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.430531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.030531 (E_RNA) where: Base-Base interactions energy: -631.379 where: short stacking energy: -280.899 Base-Backbone interact. energy: -0.357 local terms energy: -292.294999 where: bonds (distance) C4'-P energy: -50.226 bonds (distance) P-C4' energy: -57.496 flat angles C4'-P-C4' energy: -58.111 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -86.848 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -945.031301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.031301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.231301 (E_RNA) where: Base-Base interactions energy: -569.047 where: short stacking energy: -249.138 Base-Backbone interact. energy: -1.137 local terms energy: -247.047584 where: bonds (distance) C4'-P energy: -50.879 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -65.830 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -937.021167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.021167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.821167 (E_RNA) where: Base-Base interactions energy: -553.015 where: short stacking energy: -227.635 Base-Backbone interact. energy: -0.255 local terms energy: -259.551047 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -48.159 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -69.569 Dist. restrs. and SS energy: -124.200 (S_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: 195 Temperature: 1.150000 Total energy: -902.050336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.050336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.250336 (E_RNA) where: Base-Base interactions energy: -542.853 where: short stacking energy: -231.422 Base-Backbone interact. energy: 2.020 local terms energy: -233.417924 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -65.304 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -862.335494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.335494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.535494 (E_RNA) where: Base-Base interactions energy: -503.209 where: short stacking energy: -208.192 Base-Backbone interact. energy: 1.361 local terms energy: -232.687821 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -752.038294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.038294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.238294 (E_RNA) where: Base-Base interactions energy: -414.232 where: short stacking energy: -189.908 Base-Backbone interact. energy: -0.613 local terms energy: -209.392930 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -47.379 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -743.060331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.060331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.860331 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -163.938 Base-Backbone interact. energy: 0.116 local terms energy: -221.931363 where: bonds (distance) C4'-P energy: -48.908 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -721.673727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.673727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.873727 (E_RNA) where: Base-Base interactions energy: -391.375 where: short stacking energy: -158.256 Base-Backbone interact. energy: 1.594 local terms energy: -204.092556 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1042.218391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.218391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.418391 (E_RNA) where: Base-Base interactions energy: -636.484 where: short stacking energy: -269.235 Base-Backbone interact. energy: -1.523 local terms energy: -276.412009 where: bonds (distance) C4'-P energy: -55.142 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -42.224 tors. eta vs tors. theta energy: -66.343 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1025.133083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.133083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.333083 (E_RNA) where: Base-Base interactions energy: -610.412 where: short stacking energy: -274.772 Base-Backbone interact. energy: -0.226 local terms energy: -304.695058 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -60.289 flat angles C4'-P-C4' energy: -68.637 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -80.190 Dist. restrs. and SS energy: -109.800 (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: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1018.176728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.176728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.776728 (E_RNA) where: Base-Base interactions energy: -620.270 where: short stacking energy: -286.780 Base-Backbone interact. energy: -0.684 local terms energy: -283.822514 where: bonds (distance) C4'-P energy: -55.512 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -59.311 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -86.094 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -938.038120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.038120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.438120 (E_RNA) where: Base-Base interactions energy: -555.932 where: short stacking energy: -230.355 Base-Backbone interact. energy: -0.876 local terms energy: -251.630208 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -61.821 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -65.659 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -922.104024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.104024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.104024 (E_RNA) where: Base-Base interactions energy: -547.559 where: short stacking energy: -219.980 Base-Backbone interact. energy: 0.821 local terms energy: -249.365918 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -54.684 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -905.396730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.396730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.396730 (E_RNA) where: Base-Base interactions energy: -513.949 where: short stacking energy: -209.822 Base-Backbone interact. energy: -0.389 local terms energy: -265.058654 where: bonds (distance) C4'-P energy: -54.746 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -54.821 flat angles P-C4'-P energy: -40.120 tors. eta vs tors. theta energy: -60.117 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -871.663528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.663528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.863528 (E_RNA) where: Base-Base interactions energy: -509.599 where: short stacking energy: -220.151 Base-Backbone interact. energy: -0.206 local terms energy: -234.058822 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -52.411 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -58.520 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -771.769401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.769401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.169401 (E_RNA) where: Base-Base interactions energy: -425.745 where: short stacking energy: -183.951 Base-Backbone interact. energy: 1.195 local terms energy: -217.619466 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: -129.600 (S_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: 196 Temperature: 1.300000 Total energy: -731.613511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.613511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.813511 (E_RNA) where: Base-Base interactions energy: -393.958 where: short stacking energy: -165.215 Base-Backbone interact. energy: -0.170 local terms energy: -209.685349 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -50.151 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -713.212478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.212478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.412478 (E_RNA) where: Base-Base interactions energy: -376.595 where: short stacking energy: -146.235 Base-Backbone interact. energy: -1.503 local terms energy: -207.314542 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1054.459695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.459695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.859695 (E_RNA) where: Base-Base interactions energy: -652.324 where: short stacking energy: -259.866 Base-Backbone interact. energy: 1.933 local terms energy: -274.469361 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -65.301 flat angles P-C4'-P energy: -42.291 tors. eta vs tors. theta energy: -62.006 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1044.799838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.799838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.799838 (E_RNA) where: Base-Base interactions energy: -634.486 where: short stacking energy: -281.899 Base-Backbone interact. energy: -0.411 local terms energy: -301.903050 where: bonds (distance) C4'-P energy: -57.727 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -43.242 tors. eta vs tors. theta energy: -81.295 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1009.621104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.621104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.621104 (E_RNA) where: Base-Base interactions energy: -613.990 where: short stacking energy: -283.459 Base-Backbone interact. energy: -0.390 local terms energy: -287.241335 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -54.952 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -81.201 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -920.556372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.556372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.956372 (E_RNA) where: Base-Base interactions energy: -538.959 where: short stacking energy: -230.750 Base-Backbone interact. energy: -0.564 local terms energy: -251.433221 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -62.281 Dist. restrs. and SS energy: -129.600 (S_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: 197 Temperature: 1.100000 Total energy: -895.424553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.424553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.824553 (E_RNA) where: Base-Base interactions energy: -522.109 where: short stacking energy: -216.508 Base-Backbone interact. energy: -0.004 local terms energy: -243.711421 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -61.469 Dist. restrs. and SS energy: -129.600 (S_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: 197 Temperature: 1.150000 Total energy: -921.188649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.188649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.588649 (E_RNA) where: Base-Base interactions energy: -533.425 where: short stacking energy: -236.718 Base-Backbone interact. energy: -0.840 local terms energy: -257.323898 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -67.770 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -883.851404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.851404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.051404 (E_RNA) where: Base-Base interactions energy: -533.264 where: short stacking energy: -232.000 Base-Backbone interact. energy: -1.336 local terms energy: -221.450893 where: bonds (distance) C4'-P energy: -42.394 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -58.439 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -732.296275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.296275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.496275 (E_RNA) where: Base-Base interactions energy: -394.889 where: short stacking energy: -172.283 Base-Backbone interact. energy: -0.740 local terms energy: -208.867762 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -748.623964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.623964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.623964 (E_RNA) where: Base-Base interactions energy: -396.209 where: short stacking energy: -156.120 Base-Backbone interact. energy: 5.681 local terms energy: -232.096184 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -45.584 Dist. restrs. and SS energy: -126.000 (S_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: -705.071833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.071833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.271833 (E_RNA) where: Base-Base interactions energy: -384.721 where: short stacking energy: -157.374 Base-Backbone interact. energy: -0.035 local terms energy: -192.516507 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: -127.800 (S_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: 198 Temperature: 0.900000 Total energy: -1043.881409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.881409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.081409 (E_RNA) where: Base-Base interactions energy: -642.385 where: short stacking energy: -287.474 Base-Backbone interact. energy: 3.527 local terms energy: -295.223713 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -66.374 flat angles P-C4'-P energy: -50.009 tors. eta vs tors. theta energy: -79.988 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1049.341408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.341408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.741408 (E_RNA) where: Base-Base interactions energy: -645.389 where: short stacking energy: -264.169 Base-Backbone interact. energy: -0.481 local terms energy: -273.871428 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -61.440 flat angles P-C4'-P energy: -43.800 tors. eta vs tors. theta energy: -61.732 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -1001.891350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.891350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.291350 (E_RNA) where: Base-Base interactions energy: -624.309 where: short stacking energy: -277.473 Base-Backbone interact. energy: -0.076 local terms energy: -265.906827 where: bonds (distance) C4'-P energy: -48.213 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -39.958 tors. eta vs tors. theta energy: -78.374 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -943.844587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.844587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.844587 (E_RNA) where: Base-Base interactions energy: -566.333 where: short stacking energy: -237.383 Base-Backbone interact. energy: 0.167 local terms energy: -251.678926 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: -126.000 (S_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: 198 Temperature: 1.100000 Total energy: -925.208212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.208212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.208212 (E_RNA) where: Base-Base interactions energy: -537.812 where: short stacking energy: -219.257 Base-Backbone interact. energy: 0.820 local terms energy: -262.216473 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -59.422 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -34.505 tors. eta vs tors. theta energy: -63.164 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -913.491092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.491092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.891092 (E_RNA) where: Base-Base interactions energy: -520.152 where: short stacking energy: -225.558 Base-Backbone interact. energy: 3.435 local terms energy: -267.174610 where: bonds (distance) C4'-P energy: -54.892 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -56.869 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -880.787566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.787566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.387566 (E_RNA) where: Base-Base interactions energy: -531.547 where: short stacking energy: -215.262 Base-Backbone interact. energy: -1.851 local terms energy: -224.990197 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -39.916 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -764.792722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.792722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.992722 (E_RNA) where: Base-Base interactions energy: -418.296 where: short stacking energy: -185.431 Base-Backbone interact. energy: 0.576 local terms energy: -219.273276 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: -127.800 (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: 198 Temperature: 1.300000 Total energy: -701.477988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.477988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.277988 (E_RNA) where: Base-Base interactions energy: -384.403 where: short stacking energy: -156.159 Base-Backbone interact. energy: 1.348 local terms energy: -194.222967 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: -124.200 (S_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: 198 Temperature: 1.350000 Total energy: -713.112083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.112083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.112083 (E_RNA) where: Base-Base interactions energy: -380.990 where: short stacking energy: -153.509 Base-Backbone interact. energy: -1.549 local terms energy: -204.573163 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: -126.000 (S_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: 199 Temperature: 0.900000 Total energy: -1043.710479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.710479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.110479 (E_RNA) where: Base-Base interactions energy: -634.175 where: short stacking energy: -282.287 Base-Backbone interact. energy: 0.540 local terms energy: -298.475159 where: bonds (distance) C4'-P energy: -60.769 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -85.100 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1046.667802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.667802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.067802 (E_RNA) where: Base-Base interactions energy: -642.092 where: short stacking energy: -272.649 Base-Backbone interact. energy: 0.594 local terms energy: -275.569775 where: bonds (distance) C4'-P energy: -51.884 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -72.137 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1024.539852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.539852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.739852 (E_RNA) where: Base-Base interactions energy: -623.187 where: short stacking energy: -278.708 Base-Backbone interact. energy: 3.899 local terms energy: -295.452005 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -66.553 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -80.621 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -955.505327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.505327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.905327 (E_RNA) where: Base-Base interactions energy: -554.104 where: short stacking energy: -228.266 Base-Backbone interact. energy: -0.303 local terms energy: -271.497911 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -68.698 Dist. restrs. and SS energy: -129.600 (S_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: -927.168965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.168965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.168965 (E_RNA) where: Base-Base interactions energy: -566.505 where: short stacking energy: -234.397 Base-Backbone interact. energy: -1.363 local terms energy: -233.301128 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -56.535 flat angles P-C4'-P energy: -40.268 tors. eta vs tors. theta energy: -62.344 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -905.623995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.623995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.423995 (E_RNA) where: Base-Base interactions energy: -536.561 where: short stacking energy: -230.892 Base-Backbone interact. energy: -0.676 local terms energy: -244.187579 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -43.182 tors. eta vs tors. theta energy: -60.967 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -854.605664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.605664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.005664 (E_RNA) where: Base-Base interactions energy: -507.833 where: short stacking energy: -208.491 Base-Backbone interact. energy: -2.234 local terms energy: -214.938835 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -56.266 flat angles C4'-P-C4' energy: -54.042 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -771.099647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.099647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.299647 (E_RNA) where: Base-Base interactions energy: -439.062 where: short stacking energy: -195.111 Base-Backbone interact. energy: -1.234 local terms energy: -203.003768 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: -127.800 (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: 199 Temperature: 1.300000 Total energy: -701.504263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.504263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.704263 (E_RNA) where: Base-Base interactions energy: -377.698 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.927 local terms energy: -195.079410 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -28.451 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -680.621300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.621300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.621300 (E_RNA) where: Base-Base interactions energy: -367.861 where: short stacking energy: -142.733 Base-Backbone interact. energy: -0.900 local terms energy: -185.859867 where: bonds (distance) C4'-P energy: -49.386 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -23.024 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1041.839957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.839957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.239957 (E_RNA) where: Base-Base interactions energy: -633.739 where: short stacking energy: -253.175 Base-Backbone interact. energy: -0.633 local terms energy: -277.868459 where: bonds (distance) C4'-P energy: -60.045 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -63.164 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1043.802231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.802231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.802231 (E_RNA) where: Base-Base interactions energy: -637.355 where: short stacking energy: -292.098 Base-Backbone interact. energy: -0.600 local terms energy: -297.847881 where: bonds (distance) C4'-P energy: -54.780 bonds (distance) P-C4' energy: -58.237 flat angles C4'-P-C4' energy: -63.875 flat angles P-C4'-P energy: -41.149 tors. eta vs tors. theta energy: -79.807 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -1011.619760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.619760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.019760 (E_RNA) where: Base-Base interactions energy: -606.458 where: short stacking energy: -265.899 Base-Backbone interact. energy: -0.702 local terms energy: -292.859300 where: bonds (distance) C4'-P energy: -56.777 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -82.677 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -953.306053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.306053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.506053 (E_RNA) where: Base-Base interactions energy: -559.184 where: short stacking energy: -240.530 Base-Backbone interact. energy: -0.578 local terms energy: -265.743951 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -48.750 flat angles C4'-P-C4' energy: -57.988 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -66.055 Dist. restrs. and SS energy: -127.800 (S_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: 200 Temperature: 1.100000 Total energy: -909.000935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.000935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.200935 (E_RNA) where: Base-Base interactions energy: -531.466 where: short stacking energy: -230.592 Base-Backbone interact. energy: -0.078 local terms energy: -249.656916 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -66.528 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -917.802049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.802049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.002049 (E_RNA) where: Base-Base interactions energy: -552.005 where: short stacking energy: -228.270 Base-Backbone interact. energy: -1.070 local terms energy: -236.927194 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -56.573 flat angles C4'-P-C4' energy: -58.445 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -58.115 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -868.367727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.367727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.767727 (E_RNA) where: Base-Base interactions energy: -498.168 where: short stacking energy: -207.702 Base-Backbone interact. energy: 0.438 local terms energy: -241.038077 where: bonds (distance) C4'-P energy: -50.948 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -762.930056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.930056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.130056 (E_RNA) where: Base-Base interactions energy: -420.718 where: short stacking energy: -165.087 Base-Backbone interact. energy: 0.663 local terms energy: -215.075166 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -47.192 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -702.242499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.242499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.042499 (E_RNA) where: Base-Base interactions energy: -372.935 where: short stacking energy: -155.954 Base-Backbone interact. energy: -1.379 local terms energy: -203.728797 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -735.441738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.441738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.641738 (E_RNA) where: Base-Base interactions energy: -403.878 where: short stacking energy: -175.065 Base-Backbone interact. energy: -0.425 local terms energy: -203.338999 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1042.933108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.933108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.333108 (E_RNA) where: Base-Base interactions energy: -636.249 where: short stacking energy: -272.728 Base-Backbone interact. energy: 0.831 local terms energy: -277.915120 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -73.671 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1015.016230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.016230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.016230 (E_RNA) where: Base-Base interactions energy: -624.138 where: short stacking energy: -280.406 Base-Backbone interact. energy: 0.313 local terms energy: -283.191618 where: bonds (distance) C4'-P energy: -54.266 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -79.022 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1017.533402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.533402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.133402 (E_RNA) where: Base-Base interactions energy: -615.398 where: short stacking energy: -284.338 Base-Backbone interact. energy: -0.245 local terms energy: -288.489938 where: bonds (distance) C4'-P energy: -51.675 bonds (distance) P-C4' energy: -48.712 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -46.919 tors. eta vs tors. theta energy: -86.536 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -948.939582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.939582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.939582 (E_RNA) where: Base-Base interactions energy: -555.195 where: short stacking energy: -237.901 Base-Backbone interact. energy: -1.158 local terms energy: -266.585891 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -57.133 flat angles P-C4'-P energy: -39.077 tors. eta vs tors. theta energy: -69.348 Dist. restrs. and SS energy: -126.000 (S_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: 201 Temperature: 1.100000 Total energy: -897.479914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.479914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.679914 (E_RNA) where: Base-Base interactions energy: -532.205 where: short stacking energy: -234.471 Base-Backbone interact. energy: -0.547 local terms energy: -236.928212 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -63.685 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -882.859971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.859971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.859971 (E_RNA) where: Base-Base interactions energy: -506.570 where: short stacking energy: -212.199 Base-Backbone interact. energy: 0.837 local terms energy: -251.127466 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -58.182 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -58.002 Dist. restrs. and SS energy: -126.000 (S_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: -853.815538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.815538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.615538 (E_RNA) where: Base-Base interactions energy: -519.921 where: short stacking energy: -203.830 Base-Backbone interact. energy: -0.828 local terms energy: -208.866539 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -56.696 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -772.538381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.538381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.338381 (E_RNA) where: Base-Base interactions energy: -441.095 where: short stacking energy: -169.977 Base-Backbone interact. energy: -1.245 local terms energy: -205.999125 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: -124.200 (S_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: 201 Temperature: 1.300000 Total energy: -701.637096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.637096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.037096 (E_RNA) where: Base-Base interactions energy: -376.561 where: short stacking energy: -155.736 Base-Backbone interact. energy: -1.898 local terms energy: -193.578495 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -674.260196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.260196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.460196 (E_RNA) where: Base-Base interactions energy: -354.482 where: short stacking energy: -143.404 Base-Backbone interact. energy: 1.307 local terms energy: -193.285058 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1032.863400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.863400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.263400 (E_RNA) where: Base-Base interactions energy: -621.610 where: short stacking energy: -243.844 Base-Backbone interact. energy: 1.458 local terms energy: -283.110880 where: bonds (distance) C4'-P energy: -47.986 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -66.620 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -65.009 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1038.240633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.240633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.440633 (E_RNA) where: Base-Base interactions energy: -633.894 where: short stacking energy: -294.172 Base-Backbone interact. energy: -0.677 local terms energy: -293.869490 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -52.244 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -89.126 Dist. restrs. and SS energy: -109.800 (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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -990.020945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.020945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.820945 (E_RNA) where: Base-Base interactions energy: -598.495 where: short stacking energy: -270.180 Base-Backbone interact. energy: 0.308 local terms energy: -285.634658 where: bonds (distance) C4'-P energy: -52.556 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -64.641 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -78.627 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -933.513981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.513981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.713981 (E_RNA) where: Base-Base interactions energy: -554.421 where: short stacking energy: -236.018 Base-Backbone interact. energy: -0.528 local terms energy: -250.764957 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -62.054 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: -127.800 (S_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: 202 Temperature: 1.100000 Total energy: -935.194903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.194903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.794903 (E_RNA) where: Base-Base interactions energy: -557.444 where: short stacking energy: -223.313 Base-Backbone interact. energy: -0.198 local terms energy: -255.153076 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -57.563 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -60.641 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -893.965306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.965306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.765306 (E_RNA) where: Base-Base interactions energy: -522.414 where: short stacking energy: -231.373 Base-Backbone interact. energy: -0.642 local terms energy: -246.709421 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -39.294 tors. eta vs tors. theta energy: -66.379 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -895.564501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.564501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.764501 (E_RNA) where: Base-Base interactions energy: -523.078 where: short stacking energy: -228.846 Base-Backbone interact. energy: -1.209 local terms energy: -243.478256 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -51.488 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -65.401 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -753.788832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.788832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.388832 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -170.252 Base-Backbone interact. energy: -1.368 local terms energy: -205.097863 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -54.745 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: -122.400 (S_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: -717.845171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.845171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.845171 (E_RNA) where: Base-Base interactions energy: -386.535 where: short stacking energy: -154.604 Base-Backbone interact. energy: 0.675 local terms energy: -205.985435 where: bonds (distance) C4'-P energy: -52.307 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: -126.000 (S_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: 202 Temperature: 1.350000 Total energy: -719.322382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.322382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.122382 (E_RNA) where: Base-Base interactions energy: -399.829 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.783 local terms energy: -194.510094 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1044.074894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.074894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.474894 (E_RNA) where: Base-Base interactions energy: -627.480 where: short stacking energy: -256.957 Base-Backbone interact. energy: -1.282 local terms energy: -285.713102 where: bonds (distance) C4'-P energy: -55.843 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -60.347 flat angles P-C4'-P energy: -55.108 tors. eta vs tors. theta energy: -64.985 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1024.952917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.952917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.352917 (E_RNA) where: Base-Base interactions energy: -611.504 where: short stacking energy: -269.927 Base-Backbone interact. energy: -0.916 local terms energy: -300.932228 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -62.220 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -46.618 tors. eta vs tors. theta energy: -78.527 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1017.265702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.265702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.665702 (E_RNA) where: Base-Base interactions energy: -625.002 where: short stacking energy: -268.996 Base-Backbone interact. energy: -0.631 local terms energy: -280.032829 where: bonds (distance) C4'-P energy: -60.154 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -37.254 tors. eta vs tors. theta energy: -79.467 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -930.899918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.899918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.299918 (E_RNA) where: Base-Base interactions energy: -545.634 where: short stacking energy: -231.446 Base-Backbone interact. energy: -0.458 local terms energy: -255.208511 where: bonds (distance) C4'-P energy: -46.348 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -65.797 Dist. restrs. and SS energy: -129.600 (S_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: 203 Temperature: 1.100000 Total energy: -909.645397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.645397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.645397 (E_RNA) where: Base-Base interactions energy: -539.443 where: short stacking energy: -229.311 Base-Backbone interact. energy: 0.232 local terms energy: -244.434591 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -60.609 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -895.274311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.274311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.074311 (E_RNA) where: Base-Base interactions energy: -525.236 where: short stacking energy: -221.173 Base-Backbone interact. energy: -0.883 local terms energy: -244.955024 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -57.588 flat angles C4'-P-C4' energy: -59.413 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -53.557 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -880.112197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.112197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.512197 (E_RNA) where: Base-Base interactions energy: -511.528 where: short stacking energy: -206.557 Base-Backbone interact. energy: -0.331 local terms energy: -238.653008 where: bonds (distance) C4'-P energy: -51.925 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -59.232 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -756.041231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.041231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.241231 (E_RNA) where: Base-Base interactions energy: -408.878 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.503 local terms energy: -218.860751 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -734.513038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.513038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.313038 (E_RNA) where: Base-Base interactions energy: -394.555 where: short stacking energy: -179.140 Base-Backbone interact. energy: 0.239 local terms energy: -215.996614 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: -124.200 (S_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: 203 Temperature: 1.350000 Total energy: -703.454718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.454718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.854718 (E_RNA) where: Base-Base interactions energy: -397.551 where: short stacking energy: -169.075 Base-Backbone interact. energy: 1.646 local terms energy: -186.949424 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1050.291943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.291943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.691943 (E_RNA) where: Base-Base interactions energy: -635.051 where: short stacking energy: -270.805 Base-Backbone interact. energy: -1.093 local terms energy: -284.547532 where: bonds (distance) C4'-P energy: -54.939 bonds (distance) P-C4' energy: -53.651 flat angles C4'-P-C4' energy: -60.862 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -68.850 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1014.262899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.262899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.862899 (E_RNA) where: Base-Base interactions energy: -617.603 where: short stacking energy: -283.149 Base-Backbone interact. energy: 0.423 local terms energy: -283.682190 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -60.607 flat angles P-C4'-P energy: -45.314 tors. eta vs tors. theta energy: -80.613 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1021.256476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.256476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.256476 (E_RNA) where: Base-Base interactions energy: -623.449 where: short stacking energy: -268.572 Base-Backbone interact. energy: 0.443 local terms energy: -290.250647 where: bonds (distance) C4'-P energy: -55.312 bonds (distance) P-C4' energy: -60.541 flat angles C4'-P-C4' energy: -60.360 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -78.975 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -960.143973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.143973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.343973 (E_RNA) where: Base-Base interactions energy: -546.272 where: short stacking energy: -235.740 Base-Backbone interact. energy: -0.575 local terms energy: -285.496767 where: bonds (distance) C4'-P energy: -62.847 bonds (distance) P-C4' energy: -55.635 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -70.201 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -920.612728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.612728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.812728 (E_RNA) where: Base-Base interactions energy: -538.355 where: short stacking energy: -237.722 Base-Backbone interact. energy: -0.424 local terms energy: -254.034005 where: bonds (distance) C4'-P energy: -50.821 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -65.246 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -919.157694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.157694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.157694 (E_RNA) where: Base-Base interactions energy: -535.670 where: short stacking energy: -238.358 Base-Backbone interact. energy: -0.983 local terms energy: -256.505470 where: bonds (distance) C4'-P energy: -50.311 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -57.741 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -67.645 Dist. restrs. and SS energy: -126.000 (S_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: 204 Temperature: 1.200000 Total energy: -861.494532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.494532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.694532 (E_RNA) where: Base-Base interactions energy: -493.326 where: short stacking energy: -202.251 Base-Backbone interact. energy: 0.400 local terms energy: -240.768230 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -757.646679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.646679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.046679 (E_RNA) where: Base-Base interactions energy: -429.627 where: short stacking energy: -177.487 Base-Backbone interact. energy: -0.733 local terms energy: -206.687227 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: -120.600 (S_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: 204 Temperature: 1.300000 Total energy: -730.374381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.374381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.774381 (E_RNA) where: Base-Base interactions energy: -405.016 where: short stacking energy: -166.700 Base-Backbone interact. energy: -0.957 local terms energy: -194.801372 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: -129.600 (S_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: 204 Temperature: 1.350000 Total energy: -716.335808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.335808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.335808 (E_RNA) where: Base-Base interactions energy: -382.071 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.253 local terms energy: -208.012081 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -55.630 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -32.896 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1075.051929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.051929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.451929 (E_RNA) where: Base-Base interactions energy: -668.800 where: short stacking energy: -271.676 Base-Backbone interact. energy: -0.545 local terms energy: -276.106475 where: bonds (distance) C4'-P energy: -60.120 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -60.378 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -68.541 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1022.937842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.937842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.337842 (E_RNA) where: Base-Base interactions energy: -616.391 where: short stacking energy: -276.607 Base-Backbone interact. energy: -0.724 local terms energy: -294.222892 where: bonds (distance) C4'-P energy: -53.800 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -62.383 flat angles P-C4'-P energy: -45.474 tors. eta vs tors. theta energy: -80.142 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -987.564010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.564010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.164010 (E_RNA) where: Base-Base interactions energy: -595.578 where: short stacking energy: -270.005 Base-Backbone interact. energy: -0.753 local terms energy: -286.833585 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -63.001 flat angles P-C4'-P energy: -36.604 tors. eta vs tors. theta energy: -82.519 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -942.378003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.378003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.778003 (E_RNA) where: Base-Base interactions energy: -569.156 where: short stacking energy: -238.514 Base-Backbone interact. energy: -0.259 local terms energy: -243.363116 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -60.967 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -939.745034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.745034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.945034 (E_RNA) where: Base-Base interactions energy: -555.410 where: short stacking energy: -239.206 Base-Backbone interact. energy: -0.847 local terms energy: -255.689001 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -37.625 tors. eta vs tors. theta energy: -64.821 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -918.910443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.910443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.110443 (E_RNA) where: Base-Base interactions energy: -544.489 where: short stacking energy: -224.980 Base-Backbone interact. energy: -0.791 local terms energy: -245.830465 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -62.393 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -874.565702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.565702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.365702 (E_RNA) where: Base-Base interactions energy: -511.794 where: short stacking energy: -216.217 Base-Backbone interact. energy: 0.434 local terms energy: -239.006080 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -59.768 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -793.146579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.146579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.146579 (E_RNA) where: Base-Base interactions energy: -450.631 where: short stacking energy: -192.908 Base-Backbone interact. energy: -0.771 local terms energy: -215.745025 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: -126.000 (S_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: 205 Temperature: 1.300000 Total energy: -717.271434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.271434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.871434 (E_RNA) where: Base-Base interactions energy: -402.616 where: short stacking energy: -180.034 Base-Backbone interact. energy: -0.178 local terms energy: -192.077351 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: -122.400 (S_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: 205 Temperature: 1.350000 Total energy: -709.528703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.528703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.928703 (E_RNA) where: Base-Base interactions energy: -379.085 where: short stacking energy: -150.884 Base-Backbone interact. energy: -0.636 local terms energy: -200.207711 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1048.612531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.612531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.012531 (E_RNA) where: Base-Base interactions energy: -642.083 where: short stacking energy: -270.800 Base-Backbone interact. energy: -0.516 local terms energy: -276.414161 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -60.446 flat angles P-C4'-P energy: -40.197 tors. eta vs tors. theta energy: -67.817 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1023.498051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.498051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.898051 (E_RNA) where: Base-Base interactions energy: -603.480 where: short stacking energy: -272.777 Base-Backbone interact. energy: -0.465 local terms energy: -307.953578 where: bonds (distance) C4'-P energy: -56.564 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -57.036 flat angles P-C4'-P energy: -49.691 tors. eta vs tors. theta energy: -84.751 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -974.799661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.799661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.599661 (E_RNA) where: Base-Base interactions energy: -576.971 where: short stacking energy: -269.490 Base-Backbone interact. energy: 0.117 local terms energy: -291.745691 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -61.003 flat angles C4'-P-C4' energy: -62.690 flat angles P-C4'-P energy: -37.629 tors. eta vs tors. theta energy: -80.256 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -945.398391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.398391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.598391 (E_RNA) where: Base-Base interactions energy: -545.674 where: short stacking energy: -249.050 Base-Backbone interact. energy: 0.617 local terms energy: -272.541454 where: bonds (distance) C4'-P energy: -55.810 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -42.591 tors. eta vs tors. theta energy: -67.875 Dist. restrs. and SS energy: -127.800 (S_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: 206 Temperature: 1.100000 Total energy: -954.443697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.443697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.243697 (E_RNA) where: Base-Base interactions energy: -560.212 where: short stacking energy: -244.082 Base-Backbone interact. energy: 2.476 local terms energy: -272.507869 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -59.270 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -72.065 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -905.130309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.130309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.930309 (E_RNA) where: Base-Base interactions energy: -538.796 where: short stacking energy: -221.219 Base-Backbone interact. energy: 2.670 local terms energy: -244.804978 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -50.419 flat angles P-C4'-P energy: -36.605 tors. eta vs tors. theta energy: -60.956 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -880.155529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.155529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.155529 (E_RNA) where: Base-Base interactions energy: -511.936 where: short stacking energy: -214.565 Base-Backbone interact. energy: -1.753 local terms energy: -240.466812 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -49.567 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -753.851395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.851395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.851395 (E_RNA) where: Base-Base interactions energy: -414.486 where: short stacking energy: -179.981 Base-Backbone interact. energy: -1.096 local terms energy: -212.270028 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: -126.000 (S_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: 206 Temperature: 1.300000 Total energy: -718.446855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.446855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.846855 (E_RNA) where: Base-Base interactions energy: -383.470 where: short stacking energy: -158.993 Base-Backbone interact. energy: -0.954 local terms energy: -213.422222 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -45.342 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: -120.600 (S_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: 206 Temperature: 1.350000 Total energy: -719.377875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.377875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.577875 (E_RNA) where: Base-Base interactions energy: -406.748 where: short stacking energy: -162.917 Base-Backbone interact. energy: 2.587 local terms energy: -187.416968 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1048.307775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.307775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.707775 (E_RNA) where: Base-Base interactions energy: -637.202 where: short stacking energy: -268.986 Base-Backbone interact. energy: -1.419 local terms energy: -280.087191 where: bonds (distance) C4'-P energy: -52.516 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -65.983 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -65.356 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1026.383350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.383350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.983350 (E_RNA) where: Base-Base interactions energy: -617.749 where: short stacking energy: -274.318 Base-Backbone interact. energy: -1.142 local terms energy: -294.092115 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -83.191 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. 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: -962.397619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.397619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.397619 (E_RNA) where: Base-Base interactions energy: -580.913 where: short stacking energy: -263.501 Base-Backbone interact. energy: -0.961 local terms energy: -272.523132 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -53.371 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -80.886 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -932.958249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.958249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.158249 (E_RNA) where: Base-Base interactions energy: -556.272 where: short stacking energy: -251.585 Base-Backbone interact. energy: -0.606 local terms energy: -248.279997 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -46.856 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -75.543 Dist. restrs. and SS energy: -127.800 (S_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: 207 Temperature: 1.100000 Total energy: -929.201333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.201333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.001333 (E_RNA) where: Base-Base interactions energy: -543.497 where: short stacking energy: -237.147 Base-Backbone interact. energy: -0.564 local terms energy: -260.940279 where: bonds (distance) C4'-P energy: -47.499 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -70.540 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -939.308370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.308370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.708370 (E_RNA) where: Base-Base interactions energy: -553.833 where: short stacking energy: -224.425 Base-Backbone interact. energy: -0.318 local terms energy: -255.557525 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -62.493 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -899.775212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.775212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.775212 (E_RNA) where: Base-Base interactions energy: -534.391 where: short stacking energy: -227.746 Base-Backbone interact. energy: 0.997 local terms energy: -240.381530 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -41.591 tors. eta vs tors. theta energy: -54.883 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -748.240790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.240790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.440790 (E_RNA) where: Base-Base interactions energy: -414.195 where: short stacking energy: -167.801 Base-Backbone interact. energy: 1.506 local terms energy: -207.751919 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: -127.800 (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: 207 Temperature: 1.300000 Total energy: -724.768657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.768657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.368657 (E_RNA) where: Base-Base interactions energy: -393.509 where: short stacking energy: -160.629 Base-Backbone interact. energy: 0.233 local terms energy: -209.092368 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -53.764 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: -122.400 (S_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: 207 Temperature: 1.350000 Total energy: -712.061634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.061634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.261634 (E_RNA) where: Base-Base interactions energy: -404.715 where: short stacking energy: -155.706 Base-Backbone interact. energy: 2.012 local terms energy: -181.558637 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1054.449692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.449692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.849692 (E_RNA) where: Base-Base interactions energy: -653.507 where: short stacking energy: -254.739 Base-Backbone interact. energy: -2.049 local terms energy: -269.294040 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -61.421 flat angles P-C4'-P energy: -36.589 tors. eta vs tors. theta energy: -64.998 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1008.613713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.613713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.013713 (E_RNA) where: Base-Base interactions energy: -606.362 where: short stacking energy: -271.646 Base-Backbone interact. energy: -0.202 local terms energy: -290.449285 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -57.801 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -84.090 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -969.132762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.132762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.132762 (E_RNA) where: Base-Base interactions energy: -583.586 where: short stacking energy: -259.547 Base-Backbone interact. energy: -0.438 local terms energy: -277.108896 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -58.568 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -75.160 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -957.776489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.776489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.176489 (E_RNA) where: Base-Base interactions energy: -538.032 where: short stacking energy: -239.794 Base-Backbone interact. energy: -0.726 local terms energy: -289.419254 where: bonds (distance) C4'-P energy: -57.503 bonds (distance) P-C4' energy: -58.302 flat angles C4'-P-C4' energy: -61.592 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -69.990 Dist. restrs. and SS energy: -129.600 (S_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: 208 Temperature: 1.100000 Total energy: -917.044165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.044165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.244165 (E_RNA) where: Base-Base interactions energy: -538.343 where: short stacking energy: -223.800 Base-Backbone interact. energy: -1.677 local terms energy: -249.224733 where: bonds (distance) C4'-P energy: -54.057 bonds (distance) P-C4' energy: -57.767 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -918.946800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.946800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.346800 (E_RNA) where: Base-Base interactions energy: -536.833 where: short stacking energy: -238.694 Base-Backbone interact. energy: 0.550 local terms energy: -253.064687 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -70.306 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -862.479863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.479863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.479863 (E_RNA) where: Base-Base interactions energy: -500.387 where: short stacking energy: -198.363 Base-Backbone interact. energy: -0.770 local terms energy: -235.322519 where: bonds (distance) C4'-P energy: -54.346 bonds (distance) P-C4' energy: -50.756 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -52.900 Dist. restrs. and SS energy: -126.000 (S_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: -756.484595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.484595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.684595 (E_RNA) where: Base-Base interactions energy: -416.434 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.852 local terms energy: -211.398074 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: -127.800 (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: 208 Temperature: 1.300000 Total energy: -718.651947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.651947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.051947 (E_RNA) where: Base-Base interactions energy: -384.615 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.138 local terms energy: -213.299065 where: bonds (distance) C4'-P energy: -55.013 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: -120.600 (S_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: 208 Temperature: 1.350000 Total energy: -696.385335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.385335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.185335 (E_RNA) where: Base-Base interactions energy: -383.250 where: short stacking energy: -143.149 Base-Backbone interact. energy: 0.610 local terms energy: -189.544767 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1055.240673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.240673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.640673 (E_RNA) where: Base-Base interactions energy: -643.145 where: short stacking energy: -269.616 Base-Backbone interact. energy: -0.653 local terms energy: -281.842808 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -56.424 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -48.666 tors. eta vs tors. theta energy: -71.805 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1017.294556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.294556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.494556 (E_RNA) where: Base-Base interactions energy: -609.145 where: short stacking energy: -271.705 Base-Backbone interact. energy: -0.136 local terms energy: -298.213649 where: bonds (distance) C4'-P energy: -51.016 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -63.510 flat angles P-C4'-P energy: -47.616 tors. eta vs tors. theta energy: -84.219 Dist. restrs. and SS energy: -109.800 (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: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -991.440821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.440821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.840821 (E_RNA) where: Base-Base interactions energy: -578.430 where: short stacking energy: -258.408 Base-Backbone interact. energy: -0.394 local terms energy: -301.017400 where: bonds (distance) C4'-P energy: -54.953 bonds (distance) P-C4' energy: -57.744 flat angles C4'-P-C4' energy: -66.594 flat angles P-C4'-P energy: -45.420 tors. eta vs tors. theta energy: -76.306 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -956.163709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.163709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.163709 (E_RNA) where: Base-Base interactions energy: -567.631 where: short stacking energy: -253.173 Base-Backbone interact. energy: 0.238 local terms energy: -262.770200 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -77.343 Dist. restrs. and SS energy: -126.000 (S_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: 209 Temperature: 1.100000 Total energy: -937.885345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.885345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.285345 (E_RNA) where: Base-Base interactions energy: -558.476 where: short stacking energy: -232.001 Base-Backbone interact. energy: -0.342 local terms energy: -249.467236 where: bonds (distance) C4'-P energy: -49.093 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -42.547 tors. eta vs tors. theta energy: -64.820 Dist. restrs. and SS energy: -129.600 (S_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: 209 Temperature: 1.150000 Total energy: -883.572662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.572662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.972662 (E_RNA) where: Base-Base interactions energy: -515.755 where: short stacking energy: -213.523 Base-Backbone interact. energy: -0.705 local terms energy: -237.513204 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -55.425 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -880.836940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.836940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.236940 (E_RNA) where: Base-Base interactions energy: -494.474 where: short stacking energy: -219.531 Base-Backbone interact. energy: -0.687 local terms energy: -256.076317 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -54.787 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -61.165 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -749.276033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.276033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.676033 (E_RNA) where: Base-Base interactions energy: -410.056 where: short stacking energy: -171.022 Base-Backbone interact. energy: -0.516 local terms energy: -209.104599 where: bonds (distance) C4'-P energy: -37.525 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: -129.600 (S_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: 209 Temperature: 1.300000 Total energy: -726.389223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.389223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.189223 (E_RNA) where: Base-Base interactions energy: -399.199 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.309 local terms energy: -202.681632 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -48.038 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: -124.200 (S_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: 209 Temperature: 1.350000 Total energy: -705.606998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.606998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.606998 (E_RNA) where: Base-Base interactions energy: -367.231 where: short stacking energy: -152.361 Base-Backbone interact. energy: -1.126 local terms energy: -211.249960 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -31.303 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1041.724463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.724463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.924463 (E_RNA) where: Base-Base interactions energy: -626.806 where: short stacking energy: -290.846 Base-Backbone interact. energy: -0.452 local terms energy: -304.666215 where: bonds (distance) C4'-P energy: -54.865 bonds (distance) P-C4' energy: -59.259 flat angles C4'-P-C4' energy: -63.640 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -85.832 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1055.222562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.222562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.622562 (E_RNA) where: Base-Base interactions energy: -641.565 where: short stacking energy: -260.963 Base-Backbone interact. energy: -0.794 local terms energy: -283.263073 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -59.803 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -75.399 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -996.557727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.557727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.957727 (E_RNA) where: Base-Base interactions energy: -611.914 where: short stacking energy: -291.420 Base-Backbone interact. energy: -0.558 local terms energy: -272.485671 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -63.451 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -80.149 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -928.911699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.911699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.311699 (E_RNA) where: Base-Base interactions energy: -550.615 where: short stacking energy: -223.103 Base-Backbone interact. energy: -1.606 local terms energy: -247.091020 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -59.187 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -55.125 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -941.096409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.096409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.496409 (E_RNA) where: Base-Base interactions energy: -552.718 where: short stacking energy: -237.871 Base-Backbone interact. energy: -0.947 local terms energy: -257.831225 where: bonds (distance) C4'-P energy: -54.572 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -64.545 Dist. restrs. and SS energy: -129.600 (S_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: 210 Temperature: 1.150000 Total energy: -920.082142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.082142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.282142 (E_RNA) where: Base-Base interactions energy: -539.279 where: short stacking energy: -239.611 Base-Backbone interact. energy: 0.283 local terms energy: -253.286010 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -66.644 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -874.537852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.537852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.737852 (E_RNA) where: Base-Base interactions energy: -509.630 where: short stacking energy: -201.369 Base-Backbone interact. energy: -0.126 local terms energy: -236.981551 where: bonds (distance) C4'-P energy: -55.880 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -52.606 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -776.680960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.680960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.880960 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -173.576 Base-Backbone interact. energy: 0.869 local terms energy: -228.501029 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -54.932 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -42.761 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -735.370378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.370378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.570378 (E_RNA) where: Base-Base interactions energy: -395.134 where: short stacking energy: -171.421 Base-Backbone interact. energy: 1.098 local terms energy: -213.535147 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -35.705 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -709.044661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.044661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.844661 (E_RNA) where: Base-Base interactions energy: -395.733 where: short stacking energy: -154.936 Base-Backbone interact. energy: 0.029 local terms energy: -189.140108 where: bonds (distance) C4'-P energy: -36.109 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1058.013387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.013387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.013387 (E_RNA) where: Base-Base interactions energy: -649.644 where: short stacking energy: -291.628 Base-Backbone interact. energy: 0.733 local terms energy: -301.102207 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -54.431 flat angles C4'-P-C4' energy: -59.866 flat angles P-C4'-P energy: -50.661 tors. eta vs tors. theta energy: -86.407 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1054.565181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.565181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.765181 (E_RNA) where: Base-Base interactions energy: -635.484 where: short stacking energy: -271.090 Base-Backbone interact. energy: 0.619 local terms energy: -291.900841 where: bonds (distance) C4'-P energy: -56.628 bonds (distance) P-C4' energy: -56.189 flat angles C4'-P-C4' energy: -60.160 flat angles P-C4'-P energy: -45.730 tors. eta vs tors. theta energy: -73.194 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1006.787244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.787244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.187244 (E_RNA) where: Base-Base interactions energy: -613.351 where: short stacking energy: -270.879 Base-Backbone interact. energy: -0.101 local terms energy: -281.735273 where: bonds (distance) C4'-P energy: -56.430 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -80.133 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -931.999156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.999156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.199156 (E_RNA) where: Base-Base interactions energy: -536.871 where: short stacking energy: -235.933 Base-Backbone interact. energy: -0.229 local terms energy: -267.099846 where: bonds (distance) C4'-P energy: -54.943 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -56.632 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -69.647 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -916.020753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.020753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.820753 (E_RNA) where: Base-Base interactions energy: -539.499 where: short stacking energy: -226.010 Base-Backbone interact. energy: -0.625 local terms energy: -251.697701 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -63.217 Dist. restrs. and SS energy: -124.200 (S_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: 211 Temperature: 1.150000 Total energy: -898.552655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.552655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.952655 (E_RNA) where: Base-Base interactions energy: -537.813 where: short stacking energy: -233.506 Base-Backbone interact. energy: -0.645 local terms energy: -230.493842 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -55.413 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -67.871 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -889.608583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.608583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.808583 (E_RNA) where: Base-Base interactions energy: -524.207 where: short stacking energy: -214.759 Base-Backbone interact. energy: -0.949 local terms energy: -236.653040 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -62.007 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -58.509 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -762.834847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.834847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.434847 (E_RNA) where: Base-Base interactions energy: -432.129 where: short stacking energy: -186.823 Base-Backbone interact. energy: -0.715 local terms energy: -207.591780 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: -122.400 (S_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: 211 Temperature: 1.300000 Total energy: -722.241239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.241239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.441239 (E_RNA) where: Base-Base interactions energy: -400.258 where: short stacking energy: -163.649 Base-Backbone interact. energy: -1.310 local terms energy: -192.873192 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -711.703693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.703693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.703693 (E_RNA) where: Base-Base interactions energy: -393.650 where: short stacking energy: -152.763 Base-Backbone interact. energy: 1.690 local terms energy: -193.743417 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: -126.000 (S_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: 212 Temperature: 0.900000 Total energy: -1049.804664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.804664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.004664 (E_RNA) where: Base-Base interactions energy: -640.048 where: short stacking energy: -294.183 Base-Backbone interact. energy: -1.368 local terms energy: -298.588476 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -65.984 flat angles P-C4'-P energy: -46.860 tors. eta vs tors. theta energy: -90.473 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1039.980420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.980420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.380420 (E_RNA) where: Base-Base interactions energy: -618.532 where: short stacking energy: -252.434 Base-Backbone interact. energy: -0.553 local terms energy: -291.295147 where: bonds (distance) C4'-P energy: -59.052 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -66.777 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -966.604980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.604980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.804980 (E_RNA) where: Base-Base interactions energy: -552.473 where: short stacking energy: -245.381 Base-Backbone interact. energy: -0.283 local terms energy: -286.048919 where: bonds (distance) C4'-P energy: -56.690 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -59.481 flat angles P-C4'-P energy: -42.571 tors. eta vs tors. theta energy: -74.694 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -975.380334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.380334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.780334 (E_RNA) where: Base-Base interactions energy: -583.223 where: short stacking energy: -261.268 Base-Backbone interact. energy: -0.204 local terms energy: -280.353570 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -63.551 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -80.138 Dist. restrs. and SS energy: -111.600 (S_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: 212 Temperature: 1.100000 Total energy: -920.802217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.802217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.002217 (E_RNA) where: Base-Base interactions energy: -562.399 where: short stacking energy: -233.994 Base-Backbone interact. energy: -0.663 local terms energy: -229.940494 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -55.814 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -902.503512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.503512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.703512 (E_RNA) where: Base-Base interactions energy: -538.880 where: short stacking energy: -235.892 Base-Backbone interact. energy: -0.499 local terms energy: -235.324377 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -57.879 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -860.905555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.905555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.905555 (E_RNA) where: Base-Base interactions energy: -495.792 where: short stacking energy: -195.579 Base-Backbone interact. energy: -1.295 local terms energy: -237.817745 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: -126.000 (S_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: -757.091789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.091789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.491789 (E_RNA) where: Base-Base interactions energy: -404.627 where: short stacking energy: -165.214 Base-Backbone interact. energy: 1.836 local terms energy: -233.700684 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -61.594 flat angles C4'-P-C4' energy: -50.815 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: -120.600 (S_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: 212 Temperature: 1.300000 Total energy: -733.332211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.332211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.332211 (E_RNA) where: Base-Base interactions energy: -409.622 where: short stacking energy: -167.334 Base-Backbone interact. energy: -0.991 local terms energy: -196.719267 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: -126.000 (S_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: 212 Temperature: 1.350000 Total energy: -717.954480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.954480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.354480 (E_RNA) where: Base-Base interactions energy: -383.537 where: short stacking energy: -161.469 Base-Backbone interact. energy: 0.085 local terms energy: -213.902832 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: -120.600 (S_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: 213 Temperature: 0.900000 Total energy: -1041.501575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.501575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.101575 (E_RNA) where: Base-Base interactions energy: -617.765 where: short stacking energy: -279.293 Base-Backbone interact. energy: -0.759 local terms energy: -318.577681 where: bonds (distance) C4'-P energy: -64.105 bonds (distance) P-C4' energy: -63.771 flat angles C4'-P-C4' energy: -63.016 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -86.238 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1049.337418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.337418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.737418 (E_RNA) where: Base-Base interactions energy: -634.054 where: short stacking energy: -255.410 Base-Backbone interact. energy: 2.603 local terms energy: -288.285792 where: bonds (distance) C4'-P energy: -54.759 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -42.333 tors. eta vs tors. theta energy: -71.928 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -977.170130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.170130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.370130 (E_RNA) where: Base-Base interactions energy: -573.497 where: short stacking energy: -263.294 Base-Backbone interact. energy: -0.348 local terms energy: -275.525087 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -57.245 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -73.670 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -970.720263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.720263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.520263 (E_RNA) where: Base-Base interactions energy: -575.246 where: short stacking energy: -250.344 Base-Backbone interact. energy: -0.276 local terms energy: -288.997637 where: bonds (distance) C4'-P energy: -57.604 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -41.306 tors. eta vs tors. theta energy: -76.977 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -921.659838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.659838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.059838 (E_RNA) where: Base-Base interactions energy: -535.172 where: short stacking energy: -225.606 Base-Backbone interact. energy: -0.308 local terms energy: -256.579888 where: bonds (distance) C4'-P energy: -58.821 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -59.493 Dist. restrs. and SS energy: -129.600 (S_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: 213 Temperature: 1.150000 Total energy: -892.450478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.450478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.650478 (E_RNA) where: Base-Base interactions energy: -518.628 where: short stacking energy: -219.822 Base-Backbone interact. energy: 0.697 local terms energy: -246.719679 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -61.012 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -861.072124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.072124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.472124 (E_RNA) where: Base-Base interactions energy: -499.507 where: short stacking energy: -207.078 Base-Backbone interact. energy: -1.317 local terms energy: -239.648405 where: bonds (distance) C4'-P energy: -51.417 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -53.370 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -756.475308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.475308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.675308 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -178.635 Base-Backbone interact. energy: -0.700 local terms energy: -211.129864 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -55.302 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: -127.800 (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: 213 Temperature: 1.300000 Total energy: -724.904964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.904964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.904964 (E_RNA) where: Base-Base interactions energy: -390.851 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.262 local terms energy: -207.792003 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: -126.000 (S_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: 213 Temperature: 1.350000 Total energy: -715.005442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.005442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.205442 (E_RNA) where: Base-Base interactions energy: -398.087 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.756 local terms energy: -188.363159 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1052.625393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.625393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.025393 (E_RNA) where: Base-Base interactions energy: -629.171 where: short stacking energy: -266.810 Base-Backbone interact. energy: 2.633 local terms energy: -296.487656 where: bonds (distance) C4'-P energy: -58.723 bonds (distance) P-C4' energy: -55.419 flat angles C4'-P-C4' energy: -67.563 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -73.351 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1031.516640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.516640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.916640 (E_RNA) where: Base-Base interactions energy: -642.740 where: short stacking energy: -291.679 Base-Backbone interact. energy: -0.957 local terms energy: -276.219378 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -61.677 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -82.668 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1003.704525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.704525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.704525 (E_RNA) where: Base-Base interactions energy: -621.504 where: short stacking energy: -256.431 Base-Backbone interact. energy: -1.765 local terms energy: -272.435815 where: bonds (distance) C4'-P energy: -59.457 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -67.284 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -918.617847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.617847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.017847 (E_RNA) where: Base-Base interactions energy: -540.687 where: short stacking energy: -235.616 Base-Backbone interact. energy: -0.392 local terms energy: -247.938351 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -63.862 Dist. restrs. and SS energy: -129.600 (S_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: -908.241485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.241485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.641485 (E_RNA) where: Base-Base interactions energy: -514.772 where: short stacking energy: -228.024 Base-Backbone interact. energy: -0.723 local terms energy: -263.147222 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -61.604 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -61.028 Dist. restrs. and SS energy: -129.600 (S_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: 214 Temperature: 1.150000 Total energy: -908.656985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.656985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.056985 (E_RNA) where: Base-Base interactions energy: -529.139 where: short stacking energy: -236.202 Base-Backbone interact. energy: -0.386 local terms energy: -249.532767 where: bonds (distance) C4'-P energy: -58.660 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -35.161 tors. eta vs tors. theta energy: -63.724 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -867.450550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.450550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.050550 (E_RNA) where: Base-Base interactions energy: -509.264 where: short stacking energy: -210.738 Base-Backbone interact. energy: -1.322 local terms energy: -234.464090 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: -122.400 (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: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -764.384921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.384921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.584921 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -170.346 Base-Backbone interact. energy: -1.834 local terms energy: -224.488779 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -733.634216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.634216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.834216 (E_RNA) where: Base-Base interactions energy: -397.806 where: short stacking energy: -170.584 Base-Backbone interact. energy: 0.574 local terms energy: -208.601993 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -36.728 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -705.837234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.837234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.037234 (E_RNA) where: Base-Base interactions energy: -386.232 where: short stacking energy: -153.695 Base-Backbone interact. energy: 0.991 local terms energy: -192.795794 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1048.360625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.360625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.760625 (E_RNA) where: Base-Base interactions energy: -631.081 where: short stacking energy: -257.625 Base-Backbone interact. energy: -1.175 local terms energy: -286.504744 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -60.883 flat angles C4'-P-C4' energy: -55.986 flat angles P-C4'-P energy: -46.912 tors. eta vs tors. theta energy: -70.469 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1022.958093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.958093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.358093 (E_RNA) where: Base-Base interactions energy: -623.781 where: short stacking energy: -273.473 Base-Backbone interact. energy: -0.601 local terms energy: -286.976453 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -65.303 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -82.937 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -992.809247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.809247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.009247 (E_RNA) where: Base-Base interactions energy: -604.625 where: short stacking energy: -269.383 Base-Backbone interact. energy: -0.972 local terms energy: -277.412173 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -59.701 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -79.049 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -950.403447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.403447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.603447 (E_RNA) where: Base-Base interactions energy: -558.330 where: short stacking energy: -254.091 Base-Backbone interact. energy: -1.442 local terms energy: -262.831172 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -44.606 tors. eta vs tors. theta energy: -66.705 Dist. restrs. and SS energy: -127.800 (S_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: 215 Temperature: 1.100000 Total energy: -908.819576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.819576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.819576 (E_RNA) where: Base-Base interactions energy: -533.763 where: short stacking energy: -231.334 Base-Backbone interact. energy: 0.296 local terms energy: -249.352045 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -60.179 Dist. restrs. and SS energy: -126.000 (S_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: 215 Temperature: 1.150000 Total energy: -911.174257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.174257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.174257 (E_RNA) where: Base-Base interactions energy: -541.016 where: short stacking energy: -223.613 Base-Backbone interact. energy: -0.366 local terms energy: -243.791502 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -29.137 tors. eta vs tors. theta energy: -64.837 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -857.290210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.290210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.290210 (E_RNA) where: Base-Base interactions energy: -506.399 where: short stacking energy: -204.883 Base-Backbone interact. energy: -1.453 local terms energy: -223.437987 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -41.025 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -794.782868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.782868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.182868 (E_RNA) where: Base-Base interactions energy: -458.372 where: short stacking energy: -192.304 Base-Backbone interact. energy: -2.208 local terms energy: -204.602601 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: -129.600 (S_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: 215 Temperature: 1.300000 Total energy: -718.362931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.362931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.362931 (E_RNA) where: Base-Base interactions energy: -403.924 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.433 local terms energy: -188.006485 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -700.305501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.305501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.305501 (E_RNA) where: Base-Base interactions energy: -375.765 where: short stacking energy: -154.185 Base-Backbone interact. energy: -2.407 local terms energy: -196.133524 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1050.362431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.362431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.762431 (E_RNA) where: Base-Base interactions energy: -626.693 where: short stacking energy: -268.044 Base-Backbone interact. energy: -1.030 local terms energy: -293.039359 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -50.896 tors. eta vs tors. theta energy: -71.387 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1027.770731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.770731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.570731 (E_RNA) where: Base-Base interactions energy: -626.846 where: short stacking energy: -283.899 Base-Backbone interact. energy: 0.978 local terms energy: -295.702192 where: bonds (distance) C4'-P energy: -56.220 bonds (distance) P-C4' energy: -55.972 flat angles C4'-P-C4' energy: -53.636 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -86.878 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1003.125700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.125700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.325700 (E_RNA) where: Base-Base interactions energy: -603.517 where: short stacking energy: -253.978 Base-Backbone interact. energy: -0.864 local terms energy: -288.944863 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -64.689 flat angles P-C4'-P energy: -41.768 tors. eta vs tors. theta energy: -79.515 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -965.620584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.620584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.620584 (E_RNA) where: Base-Base interactions energy: -588.979 where: short stacking energy: -253.324 Base-Backbone interact. energy: -1.089 local terms energy: -249.552511 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -61.708 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -70.755 Dist. restrs. and SS energy: -126.000 (S_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: 216 Temperature: 1.100000 Total energy: -920.189098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.189098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.189098 (E_RNA) where: Base-Base interactions energy: -529.134 where: short stacking energy: -220.213 Base-Backbone interact. energy: -0.288 local terms energy: -264.766575 where: bonds (distance) C4'-P energy: -50.717 bonds (distance) P-C4' energy: -62.992 flat angles C4'-P-C4' energy: -57.896 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -62.612 Dist. restrs. and SS energy: -126.000 (S_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: 216 Temperature: 1.150000 Total energy: -907.333204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.333204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.533204 (E_RNA) where: Base-Base interactions energy: -539.976 where: short stacking energy: -232.194 Base-Backbone interact. energy: -0.359 local terms energy: -239.198393 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -34.610 tors. eta vs tors. theta energy: -62.194 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -834.683307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.683307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.683307 (E_RNA) where: Base-Base interactions energy: -487.244 where: short stacking energy: -205.834 Base-Backbone interact. energy: 1.648 local terms energy: -223.087015 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -55.707 Dist. restrs. and SS energy: -126.000 (S_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: 216 Temperature: 1.250000 Total energy: -761.651601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.651601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.851601 (E_RNA) where: Base-Base interactions energy: -432.012 where: short stacking energy: -182.256 Base-Backbone interact. energy: -0.700 local terms energy: -201.139049 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -714.051535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.051535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.851535 (E_RNA) where: Base-Base interactions energy: -399.621 where: short stacking energy: -155.052 Base-Backbone interact. energy: -1.790 local terms energy: -188.439748 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: -124.200 (S_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: 216 Temperature: 1.350000 Total energy: -697.847000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.847000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.047000 (E_RNA) where: Base-Base interactions energy: -387.721 where: short stacking energy: -157.656 Base-Backbone interact. energy: 4.219 local terms energy: -186.544744 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1046.304197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.304197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.904197 (E_RNA) where: Base-Base interactions energy: -647.716 where: short stacking energy: -276.389 Base-Backbone interact. energy: 2.066 local terms energy: -278.254727 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -62.946 flat angles P-C4'-P energy: -40.026 tors. eta vs tors. theta energy: -75.236 Dist. restrs. and SS energy: -122.400 (S_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: 217 Temperature: 0.950000 Total energy: -1008.895036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.895036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.295036 (E_RNA) where: Base-Base interactions energy: -610.283 where: short stacking energy: -277.336 Base-Backbone interact. energy: 0.168 local terms energy: -287.180710 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -62.450 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -82.042 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1011.668365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.668365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.068365 (E_RNA) where: Base-Base interactions energy: -621.078 where: short stacking energy: -275.258 Base-Backbone interact. energy: -0.140 local terms energy: -278.850295 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -83.973 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -942.468225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.468225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.868225 (E_RNA) where: Base-Base interactions energy: -554.300 where: short stacking energy: -231.783 Base-Backbone interact. energy: -0.629 local terms energy: -257.938822 where: bonds (distance) C4'-P energy: -52.307 bonds (distance) P-C4' energy: -49.532 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -69.894 Dist. restrs. and SS energy: -129.600 (S_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: 217 Temperature: 1.100000 Total energy: -900.097768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.097768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.097768 (E_RNA) where: Base-Base interactions energy: -534.911 where: short stacking energy: -233.125 Base-Backbone interact. energy: -1.567 local terms energy: -237.619483 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -50.251 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -62.589 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -860.571926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.571926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.771926 (E_RNA) where: Base-Base interactions energy: -500.987 where: short stacking energy: -192.567 Base-Backbone interact. energy: 2.017 local terms energy: -233.801520 where: bonds (distance) C4'-P energy: -50.386 bonds (distance) P-C4' energy: -52.231 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -35.520 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: -127.800 (S_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: 217 Temperature: 1.200000 Total energy: -861.986939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.986939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.386939 (E_RNA) where: Base-Base interactions energy: -500.094 where: short stacking energy: -203.194 Base-Backbone interact. energy: -2.606 local terms energy: -229.686957 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -54.531 Dist. restrs. and SS energy: -129.600 (S_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: -775.136355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.136355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.136355 (E_RNA) where: Base-Base interactions energy: -465.166 where: short stacking energy: -170.986 Base-Backbone interact. energy: -1.798 local terms energy: -182.171503 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: -126.000 (S_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: 217 Temperature: 1.300000 Total energy: -727.458521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.458521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.258521 (E_RNA) where: Base-Base interactions energy: -399.054 where: short stacking energy: -161.994 Base-Backbone interact. energy: 3.466 local terms energy: -207.670542 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: -124.200 (S_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: 217 Temperature: 1.350000 Total energy: -723.271879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.271879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671879 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -169.628 Base-Backbone interact. energy: -1.486 local terms energy: -192.867962 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -45.647 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1055.483097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.483097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.883097 (E_RNA) where: Base-Base interactions energy: -649.871 where: short stacking energy: -285.891 Base-Backbone interact. energy: -0.273 local terms energy: -275.738537 where: bonds (distance) C4'-P energy: -49.740 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -65.677 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -74.149 Dist. restrs. and SS energy: -129.600 (S_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: 218 Temperature: 0.950000 Total energy: -1002.501283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.501283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.101283 (E_RNA) where: Base-Base interactions energy: -613.140 where: short stacking energy: -277.831 Base-Backbone interact. energy: 0.592 local terms energy: -276.553259 where: bonds (distance) C4'-P energy: -51.041 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -85.622 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1028.109993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.109993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.309993 (E_RNA) where: Base-Base interactions energy: -617.344 where: short stacking energy: -275.822 Base-Backbone interact. energy: -0.229 local terms energy: -300.736853 where: bonds (distance) C4'-P energy: -60.763 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -61.520 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -83.738 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -965.253774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.253774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.653774 (E_RNA) where: Base-Base interactions energy: -564.148 where: short stacking energy: -245.400 Base-Backbone interact. energy: 0.698 local terms energy: -272.204017 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -38.226 tors. eta vs tors. theta energy: -70.339 Dist. restrs. and SS energy: -129.600 (S_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: 218 Temperature: 1.100000 Total energy: -906.914159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.914159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.114159 (E_RNA) where: Base-Base interactions energy: -539.744 where: short stacking energy: -224.194 Base-Backbone interact. energy: 1.165 local terms energy: -240.535532 where: bonds (distance) C4'-P energy: -51.567 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -42.266 tors. eta vs tors. theta energy: -56.571 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -895.261934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.261934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.661934 (E_RNA) where: Base-Base interactions energy: -534.935 where: short stacking energy: -214.661 Base-Backbone interact. energy: -1.458 local terms energy: -229.268562 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -53.752 Dist. restrs. and SS energy: -129.600 (S_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: 218 Temperature: 1.200000 Total energy: -870.904293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.904293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.704293 (E_RNA) where: Base-Base interactions energy: -519.622 where: short stacking energy: -217.465 Base-Backbone interact. energy: 0.124 local terms energy: -227.206710 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -54.035 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -750.165032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.165032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.365032 (E_RNA) where: Base-Base interactions energy: -409.298 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.819 local terms energy: -212.247569 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -746.765768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.765768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.165768 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -183.843 Base-Backbone interact. energy: -1.127 local terms energy: -206.511680 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: -129.600 (S_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: 218 Temperature: 1.350000 Total energy: -728.051811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.051811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.251811 (E_RNA) where: Base-Base interactions energy: -405.246 where: short stacking energy: -167.185 Base-Backbone interact. energy: -3.286 local terms energy: -191.720494 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1048.067530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.067530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.467530 (E_RNA) where: Base-Base interactions energy: -644.285 where: short stacking energy: -264.191 Base-Backbone interact. energy: -0.789 local terms energy: -273.393000 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -55.710 flat angles C4'-P-C4' energy: -64.987 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: -129.600 (S_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: 219 Temperature: 0.950000 Total energy: -1014.909838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.909838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.309838 (E_RNA) where: Base-Base interactions energy: -622.469 where: short stacking energy: -276.201 Base-Backbone interact. energy: 0.264 local terms energy: -281.104721 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -82.110 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1030.608929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.608929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.008929 (E_RNA) where: Base-Base interactions energy: -613.518 where: short stacking energy: -271.161 Base-Backbone interact. energy: -1.053 local terms energy: -304.438416 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -56.422 flat angles C4'-P-C4' energy: -62.310 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -90.138 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -955.026370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.026370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.026370 (E_RNA) where: Base-Base interactions energy: -566.886 where: short stacking energy: -247.404 Base-Backbone interact. energy: -0.711 local terms energy: -261.429515 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -69.759 Dist. restrs. and SS energy: -126.000 (S_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: 219 Temperature: 1.100000 Total energy: -916.891631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.891631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.091631 (E_RNA) where: Base-Base interactions energy: -554.596 where: short stacking energy: -242.705 Base-Backbone interact. energy: 3.272 local terms energy: -237.767631 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -905.440252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.440252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.640252 (E_RNA) where: Base-Base interactions energy: -529.410 where: short stacking energy: -229.978 Base-Backbone interact. energy: -1.496 local terms energy: -246.734537 where: bonds (distance) C4'-P energy: -47.331 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -57.891 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -60.694 Dist. restrs. and SS energy: -127.800 (S_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: 219 Temperature: 1.200000 Total energy: -883.373582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.373582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.573582 (E_RNA) where: Base-Base interactions energy: -527.795 where: short stacking energy: -226.358 Base-Backbone interact. energy: -1.033 local terms energy: -226.745688 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -743.692084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.692084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.892084 (E_RNA) where: Base-Base interactions energy: -410.522 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.056 local terms energy: -205.314724 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -53.946 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -724.660235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.660235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.860235 (E_RNA) where: Base-Base interactions energy: -401.709 where: short stacking energy: -160.435 Base-Backbone interact. energy: 4.177 local terms energy: -199.328852 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -721.717845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.717845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.917845 (E_RNA) where: Base-Base interactions energy: -385.984 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.480 local terms energy: -216.453859 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1057.298049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.298049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.698049 (E_RNA) where: Base-Base interactions energy: -652.132 where: short stacking energy: -259.488 Base-Backbone interact. energy: -0.479 local terms energy: -275.087429 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -59.966 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -70.964 Dist. restrs. and SS energy: -129.600 (S_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: 220 Temperature: 0.950000 Total energy: -1003.767575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.767575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.967575 (E_RNA) where: Base-Base interactions energy: -599.499 where: short stacking energy: -263.123 Base-Backbone interact. energy: -0.302 local terms energy: -294.166481 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -69.064 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -77.451 Dist. restrs. and SS energy: -109.800 (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: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1015.515602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.515602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.715602 (E_RNA) where: Base-Base interactions energy: -620.171 where: short stacking energy: -282.600 Base-Backbone interact. energy: -0.490 local terms energy: -285.055317 where: bonds (distance) C4'-P energy: -55.397 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -82.840 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -951.700143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.700143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.100143 (E_RNA) where: Base-Base interactions energy: -551.634 where: short stacking energy: -233.566 Base-Backbone interact. energy: 0.854 local terms energy: -271.320952 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -62.973 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -71.375 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -921.463241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.463241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.663241 (E_RNA) where: Base-Base interactions energy: -536.060 where: short stacking energy: -221.210 Base-Backbone interact. energy: -0.395 local terms energy: -257.208015 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -67.029 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -904.229297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.229297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.629297 (E_RNA) where: Base-Base interactions energy: -530.664 where: short stacking energy: -226.735 Base-Backbone interact. energy: -0.337 local terms energy: -243.627959 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: -129.600 (S_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: 220 Temperature: 1.200000 Total energy: -839.652931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.652931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.052931 (E_RNA) where: Base-Base interactions energy: -483.777 where: short stacking energy: -203.346 Base-Backbone interact. energy: 0.696 local terms energy: -226.972751 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -759.733463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.733463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.733463 (E_RNA) where: Base-Base interactions energy: -411.562 where: short stacking energy: -172.455 Base-Backbone interact. energy: 1.238 local terms energy: -223.410049 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -52.260 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: -126.000 (S_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: -725.238065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.238065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.438065 (E_RNA) where: Base-Base interactions energy: -406.942 where: short stacking energy: -162.305 Base-Backbone interact. energy: -1.092 local terms energy: -189.404158 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -689.344135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.344135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.344135 (E_RNA) where: Base-Base interactions energy: -383.280 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.152 local terms energy: -179.912956 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1043.102302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.102302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.302302 (E_RNA) where: Base-Base interactions energy: -636.852 where: short stacking energy: -251.765 Base-Backbone interact. energy: 1.595 local terms energy: -280.045611 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -62.741 flat angles P-C4'-P energy: -49.448 tors. eta vs tors. theta energy: -64.348 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1041.278946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.278946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.478946 (E_RNA) where: Base-Base interactions energy: -624.978 where: short stacking energy: -289.557 Base-Backbone interact. energy: 0.196 local terms energy: -306.697207 where: bonds (distance) C4'-P energy: -56.603 bonds (distance) P-C4' energy: -60.214 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -88.698 Dist. restrs. and SS energy: -109.800 (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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -991.994300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.994300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.394300 (E_RNA) where: Base-Base interactions energy: -614.306 where: short stacking energy: -278.000 Base-Backbone interact. energy: -0.567 local terms energy: -265.521986 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -71.221 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -951.996255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.996255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.396255 (E_RNA) where: Base-Base interactions energy: -560.454 where: short stacking energy: -245.125 Base-Backbone interact. energy: 1.872 local terms energy: -263.814243 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -60.103 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -70.445 Dist. restrs. and SS energy: -129.600 (S_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: 221 Temperature: 1.100000 Total energy: -906.447104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.447104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.647104 (E_RNA) where: Base-Base interactions energy: -520.681 where: short stacking energy: -217.656 Base-Backbone interact. energy: -1.000 local terms energy: -256.965436 where: bonds (distance) C4'-P energy: -57.154 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -39.561 tors. eta vs tors. theta energy: -59.386 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -906.882554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.882554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.482554 (E_RNA) where: Base-Base interactions energy: -539.358 where: short stacking energy: -247.965 Base-Backbone interact. energy: -0.966 local terms energy: -244.158540 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -51.057 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -62.877 Dist. restrs. and SS energy: -122.400 (S_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: -836.949484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.949484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.349484 (E_RNA) where: Base-Base interactions energy: -493.095 where: short stacking energy: -190.087 Base-Backbone interact. energy: -1.520 local terms energy: -212.734438 where: bonds (distance) C4'-P energy: -53.092 bonds (distance) P-C4' energy: -41.430 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: -129.600 (S_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: 221 Temperature: 1.250000 Total energy: -755.475261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.475261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.875261 (E_RNA) where: Base-Base interactions energy: -412.891 where: short stacking energy: -166.443 Base-Backbone interact. energy: -1.778 local terms energy: -211.206055 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: -129.600 (S_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: -745.641826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.641826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.641826 (E_RNA) where: Base-Base interactions energy: -406.234 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.973 local terms energy: -212.434346 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: -126.000 (S_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: 221 Temperature: 1.350000 Total energy: -695.276700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.276700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.276700 (E_RNA) where: Base-Base interactions energy: -384.729 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.722 local terms energy: -183.825522 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: -126.000 (S_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: 222 Temperature: 0.900000 Total energy: -1038.045832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.045832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.245832 (E_RNA) where: Base-Base interactions energy: -623.084 where: short stacking energy: -293.053 Base-Backbone interact. energy: -0.780 local terms energy: -304.381974 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -59.160 flat angles C4'-P-C4' energy: -57.690 flat angles P-C4'-P energy: -48.389 tors. eta vs tors. theta energy: -82.652 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1017.543802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.543802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.943802 (E_RNA) where: Base-Base interactions energy: -615.018 where: short stacking energy: -240.335 Base-Backbone interact. energy: -1.778 local terms energy: -271.148078 where: bonds (distance) C4'-P energy: -44.019 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -61.301 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -71.916 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1013.334464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.334464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.734464 (E_RNA) where: Base-Base interactions energy: -595.348 where: short stacking energy: -274.222 Base-Backbone interact. energy: -0.246 local terms energy: -306.140196 where: bonds (distance) C4'-P energy: -56.918 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -63.932 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -79.336 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -961.939831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.939831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.939831 (E_RNA) where: Base-Base interactions energy: -563.985 where: short stacking energy: -255.502 Base-Backbone interact. energy: -0.951 local terms energy: -271.004007 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -68.790 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -898.663252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.663252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.463252 (E_RNA) where: Base-Base interactions energy: -531.577 where: short stacking energy: -235.938 Base-Backbone interact. energy: -0.274 local terms energy: -242.611921 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -61.416 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -871.736349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.736349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.136349 (E_RNA) where: Base-Base interactions energy: -513.309 where: short stacking energy: -214.269 Base-Backbone interact. energy: -1.249 local terms energy: -227.577690 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -42.412 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: -129.600 (S_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: 222 Temperature: 1.200000 Total energy: -861.485856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.485856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.685856 (E_RNA) where: Base-Base interactions energy: -512.715 where: short stacking energy: -210.378 Base-Backbone interact. energy: 3.243 local terms energy: -224.213192 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -736.257747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.257747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.457747 (E_RNA) where: Base-Base interactions energy: -398.357 where: short stacking energy: -157.187 Base-Backbone interact. energy: 0.904 local terms energy: -211.005312 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: -127.800 (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: 222 Temperature: 1.300000 Total energy: -699.938009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.938009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.938009 (E_RNA) where: Base-Base interactions energy: -373.953 where: short stacking energy: -142.334 Base-Backbone interact. energy: 0.194 local terms energy: -200.178276 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -55.978 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: -126.000 (S_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: -704.189167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.189167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.189167 (E_RNA) where: Base-Base interactions energy: -383.426 where: short stacking energy: -164.167 Base-Backbone interact. energy: 0.355 local terms energy: -195.118061 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: -126.000 (S_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: 223 Temperature: 0.900000 Total energy: -1049.019520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.019520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.619520 (E_RNA) where: Base-Base interactions energy: -635.511 where: short stacking energy: -278.811 Base-Backbone interact. energy: -1.310 local terms energy: -298.798258 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -66.594 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -80.591 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1028.503197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.503197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.903197 (E_RNA) where: Base-Base interactions energy: -608.674 where: short stacking energy: -250.072 Base-Backbone interact. energy: -0.914 local terms energy: -289.314847 where: bonds (distance) C4'-P energy: -56.336 bonds (distance) P-C4' energy: -57.009 flat angles C4'-P-C4' energy: -59.807 flat angles P-C4'-P energy: -46.683 tors. eta vs tors. theta energy: -69.480 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -995.945527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.945527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.945527 (E_RNA) where: Base-Base interactions energy: -604.354 where: short stacking energy: -277.114 Base-Backbone interact. energy: 1.880 local terms energy: -285.470679 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -62.835 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -81.092 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -966.207136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.207136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.407136 (E_RNA) where: Base-Base interactions energy: -580.544 where: short stacking energy: -248.004 Base-Backbone interact. energy: -1.429 local terms energy: -256.433678 where: bonds (distance) C4'-P energy: -59.909 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -68.136 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -914.447762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.447762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.447762 (E_RNA) where: Base-Base interactions energy: -547.965 where: short stacking energy: -238.599 Base-Backbone interact. energy: 0.355 local terms energy: -240.837942 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -914.620105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.620105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.820105 (E_RNA) where: Base-Base interactions energy: -533.231 where: short stacking energy: -228.060 Base-Backbone interact. energy: 0.254 local terms energy: -253.843290 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -63.129 flat angles P-C4'-P energy: -33.094 tors. eta vs tors. theta energy: -62.844 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -874.384641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.384641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.784641 (E_RNA) where: Base-Base interactions energy: -523.025 where: short stacking energy: -221.226 Base-Backbone interact. energy: -0.515 local terms energy: -221.244908 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -38.854 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: -129.600 (S_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: 223 Temperature: 1.250000 Total energy: -767.184903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.184903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.584903 (E_RNA) where: Base-Base interactions energy: -432.675 where: short stacking energy: -175.164 Base-Backbone interact. energy: -0.360 local terms energy: -204.550199 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: -129.600 (S_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: 223 Temperature: 1.300000 Total energy: -713.626090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.626090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.026090 (E_RNA) where: Base-Base interactions energy: -393.816 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.487 local terms energy: -189.723518 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: -129.600 (S_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: -711.324614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.324614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.924614 (E_RNA) where: Base-Base interactions energy: -385.830 where: short stacking energy: -154.674 Base-Backbone interact. energy: -1.363 local terms energy: -201.732054 where: bonds (distance) C4'-P energy: -45.779 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1032.153020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.153020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.353020 (E_RNA) where: Base-Base interactions energy: -623.869 where: short stacking energy: -254.591 Base-Backbone interact. energy: -0.321 local terms energy: -280.163303 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -64.168 flat angles C4'-P-C4' energy: -60.215 flat angles P-C4'-P energy: -41.291 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1034.840044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.840044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.040044 (E_RNA) where: Base-Base interactions energy: -630.423 where: short stacking energy: -283.533 Base-Backbone interact. energy: -0.882 local terms energy: -293.734425 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -52.914 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -43.009 tors. eta vs tors. theta energy: -85.150 Dist. restrs. and SS energy: -109.800 (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: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1011.036195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.036195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.436195 (E_RNA) where: Base-Base interactions energy: -612.394 where: short stacking energy: -263.848 Base-Backbone interact. energy: -1.788 local terms energy: -285.253879 where: bonds (distance) C4'-P energy: -56.031 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -84.347 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -960.381074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.381074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.581074 (E_RNA) where: Base-Base interactions energy: -576.148 where: short stacking energy: -267.255 Base-Backbone interact. energy: 0.912 local terms energy: -257.344774 where: bonds (distance) C4'-P energy: -50.372 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -56.404 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -71.355 Dist. restrs. and SS energy: -127.800 (S_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: 224 Temperature: 1.100000 Total energy: -942.288100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.288100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.488100 (E_RNA) where: Base-Base interactions energy: -548.272 where: short stacking energy: -244.835 Base-Backbone interact. energy: -0.639 local terms energy: -265.576537 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -58.200 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -70.644 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -869.820792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.820792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.820792 (E_RNA) where: Base-Base interactions energy: -519.942 where: short stacking energy: -221.662 Base-Backbone interact. energy: 0.694 local terms energy: -224.572784 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -871.883704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.883704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.283704 (E_RNA) where: Base-Base interactions energy: -514.168 where: short stacking energy: -218.815 Base-Backbone interact. energy: -1.280 local terms energy: -226.836254 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: -129.600 (S_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: 224 Temperature: 1.250000 Total energy: -765.408668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.408668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.008668 (E_RNA) where: Base-Base interactions energy: -431.727 where: short stacking energy: -193.135 Base-Backbone interact. energy: -0.225 local terms energy: -211.055820 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: -122.400 (S_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: -731.519705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.519705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.519705 (E_RNA) where: Base-Base interactions energy: -400.937 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.730 local terms energy: -203.853488 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: -126.000 (S_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: 224 Temperature: 1.350000 Total energy: -699.422200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.422200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222200 (E_RNA) where: Base-Base interactions energy: -379.298 where: short stacking energy: -154.375 Base-Backbone interact. energy: -0.791 local terms energy: -195.132849 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1044.779924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.779924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.179924 (E_RNA) where: Base-Base interactions energy: -632.282 where: short stacking energy: -270.810 Base-Backbone interact. energy: 0.567 local terms energy: -283.465082 where: bonds (distance) C4'-P energy: -58.318 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -58.474 flat angles P-C4'-P energy: -44.254 tors. eta vs tors. theta energy: -67.366 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1012.637805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.637805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.037805 (E_RNA) where: Base-Base interactions energy: -607.290 where: short stacking energy: -261.307 Base-Backbone interact. energy: -0.231 local terms energy: -293.516447 where: bonds (distance) C4'-P energy: -63.913 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -77.502 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1007.800631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.800631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.400631 (E_RNA) where: Base-Base interactions energy: -615.512 where: short stacking energy: -265.064 Base-Backbone interact. energy: -0.843 local terms energy: -278.045247 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -56.089 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -82.058 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -940.085123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.085123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.485123 (E_RNA) where: Base-Base interactions energy: -550.107 where: short stacking energy: -236.022 Base-Backbone interact. energy: -0.949 local terms energy: -259.428424 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -66.276 Dist. restrs. and SS energy: -129.600 (S_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: 225 Temperature: 1.100000 Total energy: -921.761001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.761001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.161001 (E_RNA) where: Base-Base interactions energy: -536.341 where: short stacking energy: -233.436 Base-Backbone interact. energy: 1.045 local terms energy: -256.864247 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -59.518 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -60.534 Dist. restrs. and SS energy: -129.600 (S_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: 225 Temperature: 1.150000 Total energy: -887.356237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.356237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.556237 (E_RNA) where: Base-Base interactions energy: -539.603 where: short stacking energy: -224.620 Base-Backbone interact. energy: 2.618 local terms energy: -222.570907 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: -127.800 (S_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: 225 Temperature: 1.200000 Total energy: -861.119998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.119998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.519998 (E_RNA) where: Base-Base interactions energy: -521.772 where: short stacking energy: -219.172 Base-Backbone interact. energy: 0.475 local terms energy: -210.222530 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -748.287558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.287558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.287558 (E_RNA) where: Base-Base interactions energy: -411.265 where: short stacking energy: -185.515 Base-Backbone interact. energy: 1.569 local terms energy: -212.591801 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: -126.000 (S_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: 225 Temperature: 1.300000 Total energy: -755.721705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.721705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.921705 (E_RNA) where: Base-Base interactions energy: -420.555 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.020 local terms energy: -207.347015 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -715.085015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.085015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.485015 (E_RNA) where: Base-Base interactions energy: -386.631 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.272 local terms energy: -198.582231 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1048.036203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.036203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.436203 (E_RNA) where: Base-Base interactions energy: -644.752 where: short stacking energy: -268.229 Base-Backbone interact. energy: -0.125 local terms energy: -273.559580 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -43.079 tors. eta vs tors. theta energy: -68.081 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1007.948452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.948452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.148452 (E_RNA) where: Base-Base interactions energy: -597.056 where: short stacking energy: -270.511 Base-Backbone interact. energy: -0.575 local terms energy: -300.517896 where: bonds (distance) C4'-P energy: -56.954 bonds (distance) P-C4' energy: -55.639 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -83.625 Dist. restrs. and SS energy: -109.800 (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: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1007.428717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.428717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.228717 (E_RNA) where: Base-Base interactions energy: -608.424 where: short stacking energy: -268.884 Base-Backbone interact. energy: -0.555 local terms energy: -292.250074 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -78.499 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -943.034292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.034292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.434292 (E_RNA) where: Base-Base interactions energy: -542.784 where: short stacking energy: -231.465 Base-Backbone interact. energy: -0.029 local terms energy: -270.621259 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -70.853 Dist. restrs. and SS energy: -129.600 (S_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: 226 Temperature: 1.100000 Total energy: -903.107362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.107362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.307362 (E_RNA) where: Base-Base interactions energy: -531.709 where: short stacking energy: -205.372 Base-Backbone interact. energy: 0.213 local terms energy: -243.811881 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -63.162 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -901.449819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.449819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.449819 (E_RNA) where: Base-Base interactions energy: -533.256 where: short stacking energy: -211.208 Base-Backbone interact. energy: -1.205 local terms energy: -240.988788 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: -126.000 (S_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: 226 Temperature: 1.200000 Total energy: -882.365434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.365434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.765434 (E_RNA) where: Base-Base interactions energy: -506.086 where: short stacking energy: -213.936 Base-Backbone interact. energy: -0.493 local terms energy: -246.186450 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -751.444143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.444143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.644143 (E_RNA) where: Base-Base interactions energy: -425.128 where: short stacking energy: -181.982 Base-Backbone interact. energy: -1.951 local terms energy: -196.564972 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: -127.800 (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: 226 Temperature: 1.300000 Total energy: -710.210654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.210654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.210654 (E_RNA) where: Base-Base interactions energy: -384.923 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.813 local terms energy: -198.474400 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -51.549 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: -126.000 (S_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: 226 Temperature: 1.350000 Total energy: -718.781323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.781323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.981323 (E_RNA) where: Base-Base interactions energy: -400.415 where: short stacking energy: -162.424 Base-Backbone interact. energy: 1.506 local terms energy: -192.071703 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1044.126373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.126373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.526373 (E_RNA) where: Base-Base interactions energy: -625.637 where: short stacking energy: -246.108 Base-Backbone interact. energy: 1.022 local terms energy: -289.911284 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -61.718 flat angles C4'-P-C4' energy: -65.652 flat angles P-C4'-P energy: -41.799 tors. eta vs tors. theta energy: -68.998 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1008.144281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.144281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.344281 (E_RNA) where: Base-Base interactions energy: -611.072 where: short stacking energy: -273.109 Base-Backbone interact. energy: -1.395 local terms energy: -285.876615 where: bonds (distance) C4'-P energy: -52.007 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -58.185 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -78.925 Dist. restrs. and SS energy: -109.800 (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: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1001.281210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.281210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.681210 (E_RNA) where: Base-Base interactions energy: -609.540 where: short stacking energy: -275.976 Base-Backbone interact. energy: -1.006 local terms energy: -279.135586 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -61.870 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -82.518 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -951.530331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.530331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.930331 (E_RNA) where: Base-Base interactions energy: -564.071 where: short stacking energy: -234.206 Base-Backbone interact. energy: -0.811 local terms energy: -257.048210 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -52.563 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -61.392 Dist. restrs. and SS energy: -129.600 (S_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: 227 Temperature: 1.100000 Total energy: -916.642664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.642664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.042664 (E_RNA) where: Base-Base interactions energy: -530.082 where: short stacking energy: -221.809 Base-Backbone interact. energy: -1.262 local terms energy: -255.699104 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -55.688 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -929.714474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.714474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.914474 (E_RNA) where: Base-Base interactions energy: -552.001 where: short stacking energy: -229.217 Base-Backbone interact. energy: 2.685 local terms energy: -252.599235 where: bonds (distance) C4'-P energy: -57.946 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -39.504 tors. eta vs tors. theta energy: -58.742 Dist. restrs. and SS energy: -127.800 (S_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: 227 Temperature: 1.200000 Total energy: -900.537661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.537661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.537661 (E_RNA) where: Base-Base interactions energy: -519.716 where: short stacking energy: -219.771 Base-Backbone interact. energy: -0.353 local terms energy: -254.469137 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -44.166 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -69.396 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -776.707837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.707837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.907837 (E_RNA) where: Base-Base interactions energy: -440.978 where: short stacking energy: -193.804 Base-Backbone interact. energy: 2.205 local terms energy: -210.134983 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: -127.800 (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: 227 Temperature: 1.300000 Total energy: -728.393799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.393799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.593799 (E_RNA) where: Base-Base interactions energy: -415.514 where: short stacking energy: -177.569 Base-Backbone interact. energy: -1.323 local terms energy: -183.757008 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -44.678 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -724.908659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.908659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.108659 (E_RNA) where: Base-Base interactions energy: -391.928 where: short stacking energy: -155.869 Base-Backbone interact. energy: -1.758 local terms energy: -203.423471 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1038.020952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.020952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.420952 (E_RNA) where: Base-Base interactions energy: -636.691 where: short stacking energy: -253.696 Base-Backbone interact. energy: -1.936 local terms energy: -269.793525 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -58.145 flat angles C4'-P-C4' energy: -58.565 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -66.734 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1000.163986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.163986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.563986 (E_RNA) where: Base-Base interactions energy: -619.238 where: short stacking energy: -278.029 Base-Backbone interact. energy: -0.501 local terms energy: -268.824888 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -62.907 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -76.211 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -993.263625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.263625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.463625 (E_RNA) where: Base-Base interactions energy: -610.507 where: short stacking energy: -263.652 Base-Backbone interact. energy: 0.375 local terms energy: -273.332274 where: bonds (distance) C4'-P energy: -47.745 bonds (distance) P-C4' energy: -55.720 flat angles C4'-P-C4' energy: -58.837 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -73.538 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -949.627877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.627877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.027877 (E_RNA) where: Base-Base interactions energy: -549.149 where: short stacking energy: -238.573 Base-Backbone interact. energy: -1.268 local terms energy: -269.610354 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -61.791 flat angles C4'-P-C4' energy: -54.002 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -79.834 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -946.370515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.370515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.770515 (E_RNA) where: Base-Base interactions energy: -546.184 where: short stacking energy: -227.250 Base-Backbone interact. energy: 1.579 local terms energy: -272.165216 where: bonds (distance) C4'-P energy: -56.132 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -65.858 Dist. restrs. and SS energy: -129.600 (S_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: 228 Temperature: 1.150000 Total energy: -892.853630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.853630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.853630 (E_RNA) where: Base-Base interactions energy: -531.810 where: short stacking energy: -229.122 Base-Backbone interact. energy: -1.328 local terms energy: -233.715663 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: -126.000 (S_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: 228 Temperature: 1.200000 Total energy: -898.436203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.436203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.436203 (E_RNA) where: Base-Base interactions energy: -535.070 where: short stacking energy: -207.627 Base-Backbone interact. energy: -0.580 local terms energy: -236.785879 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -57.493 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -58.273 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -764.141237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.141237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.141237 (E_RNA) where: Base-Base interactions energy: -417.783 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.873 local terms energy: -219.485157 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: -126.000 (S_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: 228 Temperature: 1.300000 Total energy: -726.829054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.829054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.629054 (E_RNA) where: Base-Base interactions energy: -426.470 where: short stacking energy: -175.963 Base-Backbone interact. energy: 0.608 local terms energy: -176.766913 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -694.575120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.575120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.575120 (E_RNA) where: Base-Base interactions energy: -410.969 where: short stacking energy: -167.844 Base-Backbone interact. energy: 0.207 local terms energy: -157.813116 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1054.643664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.643664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.043664 (E_RNA) where: Base-Base interactions energy: -639.999 where: short stacking energy: -265.897 Base-Backbone interact. energy: -0.577 local terms energy: -284.467921 where: bonds (distance) C4'-P energy: -53.561 bonds (distance) P-C4' energy: -59.958 flat angles C4'-P-C4' energy: -61.519 flat angles P-C4'-P energy: -44.530 tors. eta vs tors. theta energy: -64.900 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1014.301895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.301895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.701895 (E_RNA) where: Base-Base interactions energy: -612.654 where: short stacking energy: -274.649 Base-Backbone interact. energy: -0.534 local terms energy: -289.514051 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -66.434 flat angles P-C4'-P energy: -45.463 tors. eta vs tors. theta energy: -75.502 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1004.264453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.264453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.664453 (E_RNA) where: Base-Base interactions energy: -611.820 where: short stacking energy: -274.283 Base-Backbone interact. energy: -0.326 local terms energy: -280.519060 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -52.329 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -49.030 tors. eta vs tors. theta energy: -78.664 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -973.368423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.368423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.568423 (E_RNA) where: Base-Base interactions energy: -582.797 where: short stacking energy: -259.418 Base-Backbone interact. energy: -1.019 local terms energy: -261.752885 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -59.953 flat angles C4'-P-C4' energy: -56.267 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -71.670 Dist. restrs. and SS energy: -127.800 (S_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: -927.116141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.116141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.316141 (E_RNA) where: Base-Base interactions energy: -541.983 where: short stacking energy: -231.691 Base-Backbone interact. energy: -0.595 local terms energy: -256.738552 where: bonds (distance) C4'-P energy: -51.541 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -73.108 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -887.177882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.177882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.377882 (E_RNA) where: Base-Base interactions energy: -525.094 where: short stacking energy: -227.922 Base-Backbone interact. energy: -0.864 local terms energy: -233.420010 where: bonds (distance) C4'-P energy: -47.902 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -61.519 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -857.667799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.667799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.467799 (E_RNA) where: Base-Base interactions energy: -509.997 where: short stacking energy: -206.071 Base-Backbone interact. energy: -0.508 local terms energy: -222.962934 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -732.786194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.786194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.186194 (E_RNA) where: Base-Base interactions energy: -395.605 where: short stacking energy: -171.010 Base-Backbone interact. energy: -1.473 local terms energy: -206.108925 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: -129.600 (S_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: 229 Temperature: 1.300000 Total energy: -730.340453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.340453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.940453 (E_RNA) where: Base-Base interactions energy: -408.485 where: short stacking energy: -172.774 Base-Backbone interact. energy: -1.052 local terms energy: -198.403876 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -55.308 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -699.257387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.257387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.457387 (E_RNA) where: Base-Base interactions energy: -363.932 where: short stacking energy: -136.508 Base-Backbone interact. energy: -0.546 local terms energy: -206.980191 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -47.064 flat angles C4'-P-C4' energy: -55.627 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1049.476793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.476793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.876793 (E_RNA) where: Base-Base interactions energy: -633.975 where: short stacking energy: -262.813 Base-Backbone interact. energy: -0.491 local terms energy: -285.410616 where: bonds (distance) C4'-P energy: -53.046 bonds (distance) P-C4' energy: -64.355 flat angles C4'-P-C4' energy: -65.789 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -68.815 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1029.598624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.598624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.998624 (E_RNA) where: Base-Base interactions energy: -619.107 where: short stacking energy: -283.650 Base-Backbone interact. energy: -0.335 local terms energy: -298.557133 where: bonds (distance) C4'-P energy: -55.701 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -40.701 tors. eta vs tors. theta energy: -87.584 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1006.483533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.483533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.683533 (E_RNA) where: Base-Base interactions energy: -617.205 where: short stacking energy: -267.637 Base-Backbone interact. energy: -0.652 local terms energy: -278.826608 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -60.103 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -80.456 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -974.331656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.331656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.731656 (E_RNA) where: Base-Base interactions energy: -571.371 where: short stacking energy: -252.142 Base-Backbone interact. energy: 0.759 local terms energy: -274.119411 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -56.226 flat angles C4'-P-C4' energy: -59.607 flat angles P-C4'-P energy: -43.632 tors. eta vs tors. theta energy: -65.735 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -921.052757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.052757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.452757 (E_RNA) where: Base-Base interactions energy: -532.730 where: short stacking energy: -224.230 Base-Backbone interact. energy: -0.714 local terms energy: -258.009119 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -53.772 flat angles C4'-P-C4' energy: -60.860 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -55.997 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -892.211233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.211233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.411233 (E_RNA) where: Base-Base interactions energy: -525.812 where: short stacking energy: -224.817 Base-Backbone interact. energy: 1.041 local terms energy: -239.640715 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -57.111 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -852.905606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.905606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.905606 (E_RNA) where: Base-Base interactions energy: -507.958 where: short stacking energy: -200.775 Base-Backbone interact. energy: 0.580 local terms energy: -219.528344 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -51.032 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -54.523 Dist. restrs. and SS energy: -126.000 (S_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: 230 Temperature: 1.250000 Total energy: -759.721523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.721523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.121523 (E_RNA) where: Base-Base interactions energy: -428.020 where: short stacking energy: -171.950 Base-Backbone interact. energy: 0.629 local terms energy: -202.730397 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -718.663429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.663429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.063429 (E_RNA) where: Base-Base interactions energy: -405.361 where: short stacking energy: -175.721 Base-Backbone interact. energy: -0.491 local terms energy: -183.211447 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: -129.600 (S_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: 230 Temperature: 1.350000 Total energy: -726.820576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.820576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.820576 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -172.985 Base-Backbone interact. energy: 3.617 local terms energy: -200.729304 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1044.889511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.889511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.289511 (E_RNA) where: Base-Base interactions energy: -644.822 where: short stacking energy: -278.558 Base-Backbone interact. energy: -0.324 local terms energy: -270.143250 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -53.387 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -67.702 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -1022.842507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.842507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.042507 (E_RNA) where: Base-Base interactions energy: -606.916 where: short stacking energy: -278.766 Base-Backbone interact. energy: -0.159 local terms energy: -305.967572 where: bonds (distance) C4'-P energy: -53.401 bonds (distance) P-C4' energy: -59.145 flat angles C4'-P-C4' energy: -63.684 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -91.305 Dist. restrs. and SS energy: -109.800 (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: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1020.956534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.956534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.956534 (E_RNA) where: Base-Base interactions energy: -608.578 where: short stacking energy: -257.019 Base-Backbone interact. energy: -0.298 local terms energy: -304.079997 where: bonds (distance) C4'-P energy: -57.689 bonds (distance) P-C4' energy: -62.415 flat angles C4'-P-C4' energy: -60.773 flat angles P-C4'-P energy: -43.961 tors. eta vs tors. theta energy: -79.242 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -954.018483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.018483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.218483 (E_RNA) where: Base-Base interactions energy: -559.051 where: short stacking energy: -244.228 Base-Backbone interact. energy: -0.584 local terms energy: -266.582793 where: bonds (distance) C4'-P energy: -56.795 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -39.707 tors. eta vs tors. theta energy: -69.469 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -926.540501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.540501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.940501 (E_RNA) where: Base-Base interactions energy: -543.682 where: short stacking energy: -215.321 Base-Backbone interact. energy: 1.382 local terms energy: -254.640583 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -57.690 Dist. restrs. and SS energy: -129.600 (S_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: 231 Temperature: 1.150000 Total energy: -896.943319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.943319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.143319 (E_RNA) where: Base-Base interactions energy: -527.644 where: short stacking energy: -212.815 Base-Backbone interact. energy: -0.376 local terms energy: -241.122361 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: -127.800 (S_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: 231 Temperature: 1.200000 Total energy: -861.026692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.026692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.226692 (E_RNA) where: Base-Base interactions energy: -499.200 where: short stacking energy: -199.731 Base-Backbone interact. energy: -1.284 local terms energy: -232.743144 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -39.317 tors. eta vs tors. theta energy: -42.657 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -750.367297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.367297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.567297 (E_RNA) where: Base-Base interactions energy: -409.302 where: short stacking energy: -182.572 Base-Backbone interact. energy: -0.378 local terms energy: -212.887673 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: -127.800 (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: 231 Temperature: 1.300000 Total energy: -679.934397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.934397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.534397 (E_RNA) where: Base-Base interactions energy: -363.855 where: short stacking energy: -153.245 Base-Backbone interact. energy: -1.426 local terms energy: -192.253250 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: -122.400 (S_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: 231 Temperature: 1.350000 Total energy: -742.172413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.172413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.772413 (E_RNA) where: Base-Base interactions energy: -391.948 where: short stacking energy: -167.059 Base-Backbone interact. energy: -1.246 local terms energy: -226.578789 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1046.936993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.936993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.336993 (E_RNA) where: Base-Base interactions energy: -649.589 where: short stacking energy: -275.535 Base-Backbone interact. energy: 1.393 local terms energy: -269.141081 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -63.834 flat angles P-C4'-P energy: -40.799 tors. eta vs tors. theta energy: -68.976 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1041.832871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.832871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.432871 (E_RNA) where: Base-Base interactions energy: -629.942 where: short stacking energy: -288.943 Base-Backbone interact. energy: 0.356 local terms energy: -298.846840 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -56.038 flat angles C4'-P-C4' energy: -63.685 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -85.379 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1014.949440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.949440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.149440 (E_RNA) where: Base-Base interactions energy: -618.786 where: short stacking energy: -286.069 Base-Backbone interact. energy: -0.669 local terms energy: -285.694759 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -63.362 flat angles P-C4'-P energy: -44.414 tors. eta vs tors. theta energy: -84.691 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -966.645202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.645202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.845202 (E_RNA) where: Base-Base interactions energy: -577.213 where: short stacking energy: -244.435 Base-Backbone interact. energy: -0.075 local terms energy: -261.557226 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -57.003 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -71.264 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -943.723216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.723216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.923216 (E_RNA) where: Base-Base interactions energy: -569.247 where: short stacking energy: -246.597 Base-Backbone interact. energy: -2.041 local terms energy: -244.634999 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -59.389 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -64.393 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -887.360802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.360802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.360802 (E_RNA) where: Base-Base interactions energy: -532.157 where: short stacking energy: -214.708 Base-Backbone interact. energy: -0.106 local terms energy: -229.097977 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: -126.000 (S_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: -893.911070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.911070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.511070 (E_RNA) where: Base-Base interactions energy: -531.857 where: short stacking energy: -224.029 Base-Backbone interact. energy: 0.169 local terms energy: -239.822392 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -58.370 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -761.639414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.639414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.039414 (E_RNA) where: Base-Base interactions energy: -429.548 where: short stacking energy: -180.117 Base-Backbone interact. energy: -1.745 local terms energy: -200.746636 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: -129.600 (S_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: 232 Temperature: 1.300000 Total energy: -716.209090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.209090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.009090 (E_RNA) where: Base-Base interactions energy: -400.384 where: short stacking energy: -162.113 Base-Backbone interact. energy: 2.094 local terms energy: -193.719052 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: -124.200 (S_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: 232 Temperature: 1.350000 Total energy: -696.388066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.388066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.388066 (E_RNA) where: Base-Base interactions energy: -367.167 where: short stacking energy: -136.700 Base-Backbone interact. energy: -1.448 local terms energy: -201.773563 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -48.625 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1034.726288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.726288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.126288 (E_RNA) where: Base-Base interactions energy: -623.981 where: short stacking energy: -253.828 Base-Backbone interact. energy: -1.105 local terms energy: -280.040329 where: bonds (distance) C4'-P energy: -59.522 bonds (distance) P-C4' energy: -59.403 flat angles C4'-P-C4' energy: -57.485 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -63.092 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1035.215083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.215083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.615083 (E_RNA) where: Base-Base interactions energy: -638.084 where: short stacking energy: -280.359 Base-Backbone interact. energy: 1.058 local terms energy: -286.588268 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -59.000 flat angles C4'-P-C4' energy: -61.736 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -82.109 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1007.448789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.448789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.648789 (E_RNA) where: Base-Base interactions energy: -612.594 where: short stacking energy: -268.959 Base-Backbone interact. energy: -1.283 local terms energy: -283.771788 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -56.749 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -78.732 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -967.929736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.929736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.129736 (E_RNA) where: Base-Base interactions energy: -570.348 where: short stacking energy: -241.726 Base-Backbone interact. energy: 0.880 local terms energy: -270.661529 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -61.239 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -67.114 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -937.273283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.273283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.673283 (E_RNA) where: Base-Base interactions energy: -539.844 where: short stacking energy: -228.552 Base-Backbone interact. energy: 1.500 local terms energy: -269.328322 where: bonds (distance) C4'-P energy: -56.101 bonds (distance) P-C4' energy: -52.429 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -41.032 tors. eta vs tors. theta energy: -62.503 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -873.475871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.475871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.475871 (E_RNA) where: Base-Base interactions energy: -502.095 where: short stacking energy: -205.046 Base-Backbone interact. energy: 0.812 local terms energy: -246.193162 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -53.390 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -36.346 tors. eta vs tors. theta energy: -52.219 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -880.865841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.865841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.465841 (E_RNA) where: Base-Base interactions energy: -532.408 where: short stacking energy: -219.909 Base-Backbone interact. energy: -0.698 local terms energy: -225.359913 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -53.619 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -767.481259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.481259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.081259 (E_RNA) where: Base-Base interactions energy: -422.550 where: short stacking energy: -169.662 Base-Backbone interact. energy: 2.269 local terms energy: -224.800185 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -60.043 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: -122.400 (S_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: 233 Temperature: 1.300000 Total energy: -748.225245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.225245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.625245 (E_RNA) where: Base-Base interactions energy: -409.354 where: short stacking energy: -178.579 Base-Backbone interact. energy: -1.190 local terms energy: -208.081507 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -55.367 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: -129.600 (S_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: 233 Temperature: 1.350000 Total energy: -695.625627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.625627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.025627 (E_RNA) where: Base-Base interactions energy: -378.298 where: short stacking energy: -157.743 Base-Backbone interact. energy: 0.026 local terms energy: -187.752802 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1043.265583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.265583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.265583 (E_RNA) where: Base-Base interactions energy: -627.485 where: short stacking energy: -282.588 Base-Backbone interact. energy: -0.462 local terms energy: -307.318996 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -61.464 flat angles C4'-P-C4' energy: -62.945 flat angles P-C4'-P energy: -46.593 tors. eta vs tors. theta energy: -81.847 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1026.346397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.346397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.146397 (E_RNA) where: Base-Base interactions energy: -629.707 where: short stacking energy: -265.923 Base-Backbone interact. energy: -1.108 local terms energy: -271.331792 where: bonds (distance) C4'-P energy: -55.195 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -63.968 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -67.944 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1009.581441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.581441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.181441 (E_RNA) where: Base-Base interactions energy: -614.177 where: short stacking energy: -284.690 Base-Backbone interact. energy: 0.235 local terms energy: -282.239642 where: bonds (distance) C4'-P energy: -47.606 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -61.235 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -82.786 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -964.109284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.109284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.309284 (E_RNA) where: Base-Base interactions energy: -582.644 where: short stacking energy: -239.267 Base-Backbone interact. energy: -0.150 local terms energy: -253.515699 where: bonds (distance) C4'-P energy: -50.241 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -60.839 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -64.743 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -916.653361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.653361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.653361 (E_RNA) where: Base-Base interactions energy: -539.030 where: short stacking energy: -215.686 Base-Backbone interact. energy: -2.084 local terms energy: -249.539496 where: bonds (distance) C4'-P energy: -55.612 bonds (distance) P-C4' energy: -61.082 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -61.134 Dist. restrs. and SS energy: -126.000 (S_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: 234 Temperature: 1.150000 Total energy: -921.597412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.597412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.797412 (E_RNA) where: Base-Base interactions energy: -533.537 where: short stacking energy: -225.083 Base-Backbone interact. energy: 0.903 local terms energy: -261.163847 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -57.605 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -58.930 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -879.173772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.173772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.973772 (E_RNA) where: Base-Base interactions energy: -528.848 where: short stacking energy: -213.736 Base-Backbone interact. energy: 0.544 local terms energy: -226.669808 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -46.940 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -54.816 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -754.639467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.639467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.839467 (E_RNA) where: Base-Base interactions energy: -431.903 where: short stacking energy: -174.854 Base-Backbone interact. energy: -0.869 local terms energy: -194.067319 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -745.283321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.283321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.483321 (E_RNA) where: Base-Base interactions energy: -408.249 where: short stacking energy: -169.814 Base-Backbone interact. energy: -1.696 local terms energy: -207.538160 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -723.837057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.837057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.037057 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -174.395 Base-Backbone interact. energy: -1.175 local terms energy: -190.167593 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1030.314567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.314567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.714567 (E_RNA) where: Base-Base interactions energy: -635.512 where: short stacking energy: -284.576 Base-Backbone interact. energy: -0.342 local terms energy: -282.860562 where: bonds (distance) C4'-P energy: -53.308 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -62.931 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -83.053 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1024.262629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.262629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.662629 (E_RNA) where: Base-Base interactions energy: -620.115 where: short stacking energy: -249.221 Base-Backbone interact. energy: 0.675 local terms energy: -275.222302 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -60.721 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -72.065 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1002.133017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.133017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.733017 (E_RNA) where: Base-Base interactions energy: -603.652 where: short stacking energy: -269.289 Base-Backbone interact. energy: 0.084 local terms energy: -285.165510 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -59.470 flat angles C4'-P-C4' energy: -57.441 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -86.616 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -959.736145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.736145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.136145 (E_RNA) where: Base-Base interactions energy: -562.900 where: short stacking energy: -228.672 Base-Backbone interact. energy: -0.524 local terms energy: -266.712603 where: bonds (distance) C4'-P energy: -58.069 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -58.702 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -65.487 Dist. restrs. and SS energy: -129.600 (S_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: 235 Temperature: 1.100000 Total energy: -933.921438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.921438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.121438 (E_RNA) where: Base-Base interactions energy: -551.879 where: short stacking energy: -231.860 Base-Backbone interact. energy: -0.202 local terms energy: -254.039971 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -72.793 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -931.417542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.417542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.617542 (E_RNA) where: Base-Base interactions energy: -551.399 where: short stacking energy: -229.972 Base-Backbone interact. energy: -0.479 local terms energy: -251.739598 where: bonds (distance) C4'-P energy: -53.400 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -64.804 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -878.534516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.534516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.334516 (E_RNA) where: Base-Base interactions energy: -506.893 where: short stacking energy: -222.799 Base-Backbone interact. energy: -0.458 local terms energy: -246.983031 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -61.796 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -749.149601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.149601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.349601 (E_RNA) where: Base-Base interactions energy: -430.995 where: short stacking energy: -182.340 Base-Backbone interact. energy: 4.743 local terms energy: -195.097973 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -55.420 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -742.639727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.639727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.039727 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.341 local terms energy: -194.272536 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -714.173727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.173727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.373727 (E_RNA) where: Base-Base interactions energy: -386.323 where: short stacking energy: -152.305 Base-Backbone interact. energy: 0.187 local terms energy: -200.237226 where: bonds (distance) C4'-P energy: -47.916 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: -127.800 (S_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: 236 Temperature: 0.900000 Total energy: -1039.248765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.248765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.248765 (E_RNA) where: Base-Base interactions energy: -618.171 where: short stacking energy: -278.057 Base-Backbone interact. energy: -0.568 local terms energy: -312.510409 where: bonds (distance) C4'-P energy: -56.561 bonds (distance) P-C4' energy: -58.822 flat angles C4'-P-C4' energy: -62.393 flat angles P-C4'-P energy: -49.564 tors. eta vs tors. theta energy: -85.170 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1021.176495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.176495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.576495 (E_RNA) where: Base-Base interactions energy: -604.015 where: short stacking energy: -248.106 Base-Backbone interact. energy: 1.833 local terms energy: -289.394382 where: bonds (distance) C4'-P energy: -60.169 bonds (distance) P-C4' energy: -58.197 flat angles C4'-P-C4' energy: -57.561 flat angles P-C4'-P energy: -47.073 tors. eta vs tors. theta energy: -66.395 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -999.690762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.690762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.890762 (E_RNA) where: Base-Base interactions energy: -591.823 where: short stacking energy: -267.038 Base-Backbone interact. energy: 0.494 local terms energy: -298.561275 where: bonds (distance) C4'-P energy: -52.648 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -42.879 tors. eta vs tors. theta energy: -85.909 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -963.153455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.153455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.553455 (E_RNA) where: Base-Base interactions energy: -585.510 where: short stacking energy: -242.260 Base-Backbone interact. energy: -1.438 local terms energy: -246.605362 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -46.647 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -64.548 Dist. restrs. and SS energy: -129.600 (S_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: 236 Temperature: 1.100000 Total energy: -934.358647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.358647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.558647 (E_RNA) where: Base-Base interactions energy: -557.451 where: short stacking energy: -232.872 Base-Backbone interact. energy: -2.309 local terms energy: -246.798843 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -54.634 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -59.030 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -925.111980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.111980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.711980 (E_RNA) where: Base-Base interactions energy: -538.069 where: short stacking energy: -235.505 Base-Backbone interact. energy: 0.117 local terms energy: -264.759816 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -70.909 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -911.027883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.027883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.227883 (E_RNA) where: Base-Base interactions energy: -535.838 where: short stacking energy: -231.455 Base-Backbone interact. energy: -0.107 local terms energy: -247.283154 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -45.572 flat angles C4'-P-C4' energy: -58.630 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -62.884 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -766.612828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.612828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.812828 (E_RNA) where: Base-Base interactions energy: -430.002 where: short stacking energy: -174.757 Base-Backbone interact. energy: -0.908 local terms energy: -207.902718 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: -127.800 (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: 236 Temperature: 1.300000 Total energy: -749.216442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.216442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.216442 (E_RNA) where: Base-Base interactions energy: -419.756 where: short stacking energy: -174.069 Base-Backbone interact. energy: -1.011 local terms energy: -202.450027 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: -126.000 (S_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: 236 Temperature: 1.350000 Total energy: -738.045481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.045481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.645481 (E_RNA) where: Base-Base interactions energy: -416.976 where: short stacking energy: -160.890 Base-Backbone interact. energy: 3.581 local terms energy: -202.250017 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1046.389953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.389953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.989953 (E_RNA) where: Base-Base interactions energy: -633.960 where: short stacking energy: -291.753 Base-Backbone interact. energy: -0.212 local terms energy: -298.818784 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -60.850 flat angles C4'-P-C4' energy: -58.947 flat angles P-C4'-P energy: -43.738 tors. eta vs tors. theta energy: -83.091 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1050.663372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.663372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.063372 (E_RNA) where: Base-Base interactions energy: -649.801 where: short stacking energy: -298.726 Base-Backbone interact. energy: -1.255 local terms energy: -288.007513 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -61.137 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -85.088 Dist. restrs. and SS energy: -111.600 (S_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: 237 Temperature: 1.000000 Total energy: -988.095550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.095550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.095550 (E_RNA) where: Base-Base interactions energy: -591.756 where: short stacking energy: -237.824 Base-Backbone interact. energy: 1.681 local terms energy: -272.020184 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -60.667 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -62.807 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -955.930630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.930630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.930630 (E_RNA) where: Base-Base interactions energy: -571.235 where: short stacking energy: -250.291 Base-Backbone interact. energy: -0.640 local terms energy: -258.055030 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -71.728 Dist. restrs. and SS energy: -126.000 (S_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: -918.235621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.235621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.235621 (E_RNA) where: Base-Base interactions energy: -551.808 where: short stacking energy: -253.905 Base-Backbone interact. energy: -0.917 local terms energy: -239.510377 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -67.810 Dist. restrs. and SS energy: -126.000 (S_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: 237 Temperature: 1.150000 Total energy: -913.717222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.717222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.117222 (E_RNA) where: Base-Base interactions energy: -540.738 where: short stacking energy: -228.518 Base-Backbone interact. energy: -1.222 local terms energy: -242.157919 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: -129.600 (S_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: -887.144510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.144510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.544510 (E_RNA) where: Base-Base interactions energy: -525.334 where: short stacking energy: -223.838 Base-Backbone interact. energy: -0.758 local terms energy: -231.452241 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -57.918 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -748.910741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.910741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.310741 (E_RNA) where: Base-Base interactions energy: -419.239 where: short stacking energy: -171.769 Base-Backbone interact. energy: -0.725 local terms energy: -199.346429 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -42.065 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -741.653853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.653853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.653853 (E_RNA) where: Base-Base interactions energy: -397.981 where: short stacking energy: -177.764 Base-Backbone interact. energy: -0.761 local terms energy: -216.911208 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -48.974 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: -126.000 (S_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: 237 Temperature: 1.350000 Total energy: -723.612366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.612366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.812366 (E_RNA) where: Base-Base interactions energy: -392.098 where: short stacking energy: -151.207 Base-Backbone interact. energy: -0.736 local terms energy: -202.978169 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: -127.800 (S_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: 238 Temperature: 0.900000 Total energy: -1057.961349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.961349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.961349 (E_RNA) where: Base-Base interactions energy: -641.760 where: short stacking energy: -290.941 Base-Backbone interact. energy: -0.801 local terms energy: -307.399912 where: bonds (distance) C4'-P energy: -56.335 bonds (distance) P-C4' energy: -62.147 flat angles C4'-P-C4' energy: -62.158 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -86.255 Dist. restrs. and SS energy: -108.000 (S_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: -1033.554273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.554273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.954273 (E_RNA) where: Base-Base interactions energy: -626.252 where: short stacking energy: -271.730 Base-Backbone interact. energy: -0.901 local terms energy: -294.801709 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -54.952 flat angles C4'-P-C4' energy: -61.562 flat angles P-C4'-P energy: -43.676 tors. eta vs tors. theta energy: -80.209 Dist. restrs. and SS energy: -111.600 (S_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: 238 Temperature: 1.000000 Total energy: -979.308059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.308059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.308059 (E_RNA) where: Base-Base interactions energy: -590.042 where: short stacking energy: -240.021 Base-Backbone interact. energy: -0.676 local terms energy: -262.590086 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -55.327 flat angles C4'-P-C4' energy: -62.018 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -63.231 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -927.144937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.144937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.144937 (E_RNA) where: Base-Base interactions energy: -555.858 where: short stacking energy: -237.128 Base-Backbone interact. energy: -0.369 local terms energy: -244.917324 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -45.342 tors. eta vs tors. theta energy: -56.303 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -922.691240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.691240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.091240 (E_RNA) where: Base-Base interactions energy: -544.716 where: short stacking energy: -236.290 Base-Backbone interact. energy: -1.205 local terms energy: -247.170644 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -59.891 Dist. restrs. and SS energy: -129.600 (S_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: -891.246688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.246688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.446688 (E_RNA) where: Base-Base interactions energy: -521.634 where: short stacking energy: -228.101 Base-Backbone interact. energy: 1.872 local terms energy: -243.684595 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -56.808 Dist. restrs. and SS energy: -127.800 (S_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: -866.240753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.240753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.640753 (E_RNA) where: Base-Base interactions energy: -524.855 where: short stacking energy: -202.469 Base-Backbone interact. energy: 1.204 local terms energy: -221.989381 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -59.685 Dist. restrs. and SS energy: -120.600 (S_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: 238 Temperature: 1.250000 Total energy: -742.009894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.009894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.409894 (E_RNA) where: Base-Base interactions energy: -431.212 where: short stacking energy: -167.543 Base-Backbone interact. energy: -1.519 local terms energy: -179.679236 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: -129.600 (S_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: 238 Temperature: 1.300000 Total energy: -734.268302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.268302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.468302 (E_RNA) where: Base-Base interactions energy: -409.293 where: short stacking energy: -176.816 Base-Backbone interact. energy: -0.941 local terms energy: -196.233946 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -714.344570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.344570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.544570 (E_RNA) where: Base-Base interactions energy: -371.889 where: short stacking energy: -144.586 Base-Backbone interact. energy: -1.080 local terms energy: -213.575801 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -47.558 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: -127.800 (S_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: 239 Temperature: 0.900000 Total energy: -1058.326383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.326383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.926383 (E_RNA) where: Base-Base interactions energy: -631.596 where: short stacking energy: -292.010 Base-Backbone interact. energy: 0.397 local terms energy: -313.727147 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -60.327 flat angles C4'-P-C4' energy: -60.852 flat angles P-C4'-P energy: -50.408 tors. eta vs tors. theta energy: -88.943 Dist. restrs. and SS energy: -113.400 (S_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: 239 Temperature: 0.950000 Total energy: -1021.794692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.794692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.394692 (E_RNA) where: Base-Base interactions energy: -628.057 where: short stacking energy: -278.104 Base-Backbone interact. energy: 0.611 local terms energy: -289.949137 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -60.405 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -78.846 Dist. restrs. and SS energy: -104.400 (S_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: 239 Temperature: 1.000000 Total energy: -1002.222086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.222086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.622086 (E_RNA) where: Base-Base interactions energy: -605.328 where: short stacking energy: -247.361 Base-Backbone interact. energy: -0.253 local terms energy: -267.041388 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -56.904 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -61.838 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -917.388392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.388392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.388392 (E_RNA) where: Base-Base interactions energy: -543.247 where: short stacking energy: -235.561 Base-Backbone interact. energy: 2.224 local terms energy: -250.365558 where: bonds (distance) C4'-P energy: -46.830 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -62.651 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -900.384211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.384211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.584211 (E_RNA) where: Base-Base interactions energy: -528.175 where: short stacking energy: -226.822 Base-Backbone interact. energy: -0.759 local terms energy: -243.650615 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -56.138 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -907.152802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.152802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.952802 (E_RNA) where: Base-Base interactions energy: -536.780 where: short stacking energy: -222.884 Base-Backbone interact. energy: 0.151 local terms energy: -246.323988 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -58.920 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -863.926394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.926394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.126394 (E_RNA) where: Base-Base interactions energy: -504.934 where: short stacking energy: -207.740 Base-Backbone interact. energy: -2.069 local terms energy: -229.123005 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -44.722 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -727.898377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.898377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.098377 (E_RNA) where: Base-Base interactions energy: -395.760 where: short stacking energy: -154.919 Base-Backbone interact. energy: -1.505 local terms energy: -202.833553 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -734.197776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.197776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.197776 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.459 local terms energy: -185.844117 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: -126.000 (S_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: -706.883686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.883686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.283686 (E_RNA) where: Base-Base interactions energy: -395.198 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.790 local terms energy: -190.295658 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -48.882 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -27.985 Dist. restrs. and SS energy: -120.600 (S_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: 240 Temperature: 0.900000 Total energy: -1037.628444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.628444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.628444 (E_RNA) where: Base-Base interactions energy: -636.889 where: short stacking energy: -272.633 Base-Backbone interact. energy: -0.399 local terms energy: -292.340179 where: bonds (distance) C4'-P energy: -52.693 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -61.665 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -81.426 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1028.887702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.887702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.887702 (E_RNA) where: Base-Base interactions energy: -627.268 where: short stacking energy: -283.341 Base-Backbone interact. energy: -0.673 local terms energy: -292.946836 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -59.848 flat angles C4'-P-C4' energy: -59.032 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -83.569 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -996.820394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.820394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.020394 (E_RNA) where: Base-Base interactions energy: -608.610 where: short stacking energy: -256.830 Base-Backbone interact. energy: -0.674 local terms energy: -259.736784 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -60.826 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -67.338 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -927.839707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.839707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.839707 (E_RNA) where: Base-Base interactions energy: -547.884 where: short stacking energy: -233.932 Base-Backbone interact. energy: -0.467 local terms energy: -253.489334 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -41.446 tors. eta vs tors. theta energy: -61.374 Dist. restrs. and SS energy: -126.000 (S_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: 240 Temperature: 1.100000 Total energy: -928.376543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.376543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.776543 (E_RNA) where: Base-Base interactions energy: -551.898 where: short stacking energy: -220.314 Base-Backbone interact. energy: -0.288 local terms energy: -246.591098 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -45.228 tors. eta vs tors. theta energy: -68.666 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -892.958241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.958241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.358241 (E_RNA) where: Base-Base interactions energy: -530.481 where: short stacking energy: -228.020 Base-Backbone interact. energy: 3.605 local terms energy: -236.482072 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -54.115 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -58.833 Dist. restrs. and SS energy: -129.600 (S_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: 240 Temperature: 1.200000 Total energy: -857.158472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.158472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.358472 (E_RNA) where: Base-Base interactions energy: -500.548 where: short stacking energy: -205.552 Base-Backbone interact. energy: -0.228 local terms energy: -228.582712 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -746.515167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.515167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.915167 (E_RNA) where: Base-Base interactions energy: -395.686 where: short stacking energy: -176.042 Base-Backbone interact. energy: 0.276 local terms energy: -221.505183 where: bonds (distance) C4'-P energy: -45.739 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -47.782 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: -129.600 (S_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: -748.915051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.915051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.115051 (E_RNA) where: Base-Base interactions energy: -429.772 where: short stacking energy: -183.467 Base-Backbone interact. energy: -0.270 local terms energy: -191.073406 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -707.745368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.745368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.745368 (E_RNA) where: Base-Base interactions energy: -410.212 where: short stacking energy: -171.763 Base-Backbone interact. energy: 0.305 local terms energy: -171.838241 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -32.064 Dist. restrs. and SS energy: -126.000 (S_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: 241 Temperature: 0.900000 Total energy: -1057.591032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.591032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.791032 (E_RNA) where: Base-Base interactions energy: -645.039 where: short stacking energy: -289.314 Base-Backbone interact. energy: -0.642 local terms energy: -302.110078 where: bonds (distance) C4'-P energy: -52.420 bonds (distance) P-C4' energy: -60.128 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -47.252 tors. eta vs tors. theta energy: -85.786 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1036.395473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.395473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.795473 (E_RNA) where: Base-Base interactions energy: -625.183 where: short stacking energy: -286.993 Base-Backbone interact. energy: 0.056 local terms energy: -299.668468 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -60.762 flat angles P-C4'-P energy: -50.234 tors. eta vs tors. theta energy: -86.947 Dist. restrs. and SS energy: -111.600 (S_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: 241 Temperature: 1.000000 Total energy: -1010.654985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.654985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.854985 (E_RNA) where: Base-Base interactions energy: -601.709 where: short stacking energy: -239.599 Base-Backbone interact. energy: -1.298 local terms energy: -279.847675 where: bonds (distance) C4'-P energy: -55.679 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -64.121 flat angles P-C4'-P energy: -45.013 tors. eta vs tors. theta energy: -64.569 Dist. restrs. and SS energy: -127.800 (S_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: 241 Temperature: 1.050000 Total energy: -941.463112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.463112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.863112 (E_RNA) where: Base-Base interactions energy: -554.725 where: short stacking energy: -252.690 Base-Backbone interact. energy: -1.527 local terms energy: -255.610562 where: bonds (distance) C4'-P energy: -49.085 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -67.747 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -929.232985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.232985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.232985 (E_RNA) where: Base-Base interactions energy: -547.619 where: short stacking energy: -235.297 Base-Backbone interact. energy: -0.644 local terms energy: -254.969968 where: bonds (distance) C4'-P energy: -55.826 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -69.728 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -895.851135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.851135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.851135 (E_RNA) where: Base-Base interactions energy: -526.995 where: short stacking energy: -211.349 Base-Backbone interact. energy: -0.139 local terms energy: -242.716812 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -50.026 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -66.495 Dist. restrs. and SS energy: -126.000 (S_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: 241 Temperature: 1.200000 Total energy: -856.342472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.342472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.542472 (E_RNA) where: Base-Base interactions energy: -503.029 where: short stacking energy: -207.694 Base-Backbone interact. energy: -0.143 local terms energy: -225.370688 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -54.756 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -756.786072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.786072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.986072 (E_RNA) where: Base-Base interactions energy: -428.753 where: short stacking energy: -173.566 Base-Backbone interact. energy: -1.680 local terms energy: -198.553784 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: -127.800 (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: 241 Temperature: 1.300000 Total energy: -715.208449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.208449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.408449 (E_RNA) where: Base-Base interactions energy: -396.352 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.039 local terms energy: -191.017552 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -710.524003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.524003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.724003 (E_RNA) where: Base-Base interactions energy: -376.584 where: short stacking energy: -148.387 Base-Backbone interact. energy: 2.171 local terms energy: -208.310588 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -52.867 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: -127.800 (S_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: 242 Temperature: 0.900000 Total energy: -1043.627982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.627982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.027982 (E_RNA) where: Base-Base interactions energy: -633.830 where: short stacking energy: -285.750 Base-Backbone interact. energy: -1.535 local terms energy: -296.663022 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -57.466 flat angles C4'-P-C4' energy: -63.977 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -80.459 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -1029.554611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.554611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.954611 (E_RNA) where: Base-Base interactions energy: -618.576 where: short stacking energy: -278.966 Base-Backbone interact. energy: -0.633 local terms energy: -298.745790 where: bonds (distance) C4'-P energy: -54.151 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -61.161 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -87.145 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -957.712981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.712981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.912981 (E_RNA) where: Base-Base interactions energy: -552.816 where: short stacking energy: -233.642 Base-Backbone interact. energy: -0.639 local terms energy: -276.458642 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -59.313 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -64.909 Dist. restrs. and SS energy: -127.800 (S_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: 242 Temperature: 1.050000 Total energy: -969.500237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.500237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.900237 (E_RNA) where: Base-Base interactions energy: -581.795 where: short stacking energy: -229.502 Base-Backbone interact. energy: 0.864 local terms energy: -258.969749 where: bonds (distance) C4'-P energy: -53.440 bonds (distance) P-C4' energy: -49.396 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -57.431 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -936.777717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.777717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.177717 (E_RNA) where: Base-Base interactions energy: -553.901 where: short stacking energy: -227.871 Base-Backbone interact. energy: -1.052 local terms energy: -252.224493 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -57.130 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -63.018 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -903.209480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.209480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.209480 (E_RNA) where: Base-Base interactions energy: -527.963 where: short stacking energy: -230.962 Base-Backbone interact. energy: -0.180 local terms energy: -249.066971 where: bonds (distance) C4'-P energy: -57.908 bonds (distance) P-C4' energy: -34.094 flat angles C4'-P-C4' energy: -52.383 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: -126.000 (S_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: 242 Temperature: 1.200000 Total energy: -869.165823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.165823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.565823 (E_RNA) where: Base-Base interactions energy: -517.090 where: short stacking energy: -219.223 Base-Backbone interact. energy: 1.091 local terms energy: -223.566700 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -59.688 Dist. restrs. and SS energy: -129.600 (S_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: 242 Temperature: 1.250000 Total energy: -772.394183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.394183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.594183 (E_RNA) where: Base-Base interactions energy: -423.158 where: short stacking energy: -182.853 Base-Backbone interact. energy: -2.228 local terms energy: -219.208371 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -59.623 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: -127.800 (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: 242 Temperature: 1.300000 Total energy: -719.886278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.886278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.286278 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -150.733 Base-Backbone interact. energy: -1.054 local terms energy: -190.608043 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: -129.600 (S_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: 242 Temperature: 1.350000 Total energy: -704.948276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.948276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.948276 (E_RNA) where: Base-Base interactions energy: -381.522 where: short stacking energy: -146.728 Base-Backbone interact. energy: -0.829 local terms energy: -196.597620 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -21.972 Dist. restrs. and SS energy: -126.000 (S_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: 243 Temperature: 0.900000 Total energy: -1031.812332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.812332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.812332 (E_RNA) where: Base-Base interactions energy: -638.307 where: short stacking energy: -299.098 Base-Backbone interact. energy: 0.092 local terms energy: -285.597574 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -61.993 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -83.802 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1042.022910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.022910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.422910 (E_RNA) where: Base-Base interactions energy: -640.978 where: short stacking energy: -291.646 Base-Backbone interact. energy: 1.400 local terms energy: -290.845624 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -90.826 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -994.607408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.607408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.007408 (E_RNA) where: Base-Base interactions energy: -579.358 where: short stacking energy: -246.518 Base-Backbone interact. energy: -0.560 local terms energy: -285.089124 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -62.404 flat angles P-C4'-P energy: -45.945 tors. eta vs tors. theta energy: -73.287 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -967.736898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.736898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.136898 (E_RNA) where: Base-Base interactions energy: -579.320 where: short stacking energy: -236.712 Base-Backbone interact. energy: -0.808 local terms energy: -258.009170 where: bonds (distance) C4'-P energy: -53.329 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -64.224 Dist. restrs. and SS energy: -129.600 (S_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: 243 Temperature: 1.100000 Total energy: -947.369311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.369311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.769311 (E_RNA) where: Base-Base interactions energy: -570.011 where: short stacking energy: -222.946 Base-Backbone interact. energy: -0.814 local terms energy: -246.944113 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -43.083 tors. eta vs tors. theta energy: -58.033 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -892.695948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.695948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.495948 (E_RNA) where: Base-Base interactions energy: -514.476 where: short stacking energy: -223.313 Base-Backbone interact. energy: -2.280 local terms energy: -251.740333 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -55.431 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -61.522 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -863.461957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.461957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.661957 (E_RNA) where: Base-Base interactions energy: -517.653 where: short stacking energy: -203.344 Base-Backbone interact. energy: -0.711 local terms energy: -217.298708 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -58.997 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -750.143828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.143828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.343828 (E_RNA) where: Base-Base interactions energy: -411.436 where: short stacking energy: -166.161 Base-Backbone interact. energy: -1.113 local terms energy: -209.795104 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: -127.800 (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: 243 Temperature: 1.300000 Total energy: -730.741606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.741606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.941606 (E_RNA) where: Base-Base interactions energy: -415.520 where: short stacking energy: -169.945 Base-Backbone interact. energy: -1.131 local terms energy: -186.290370 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -700.234795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.234795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.634795 (E_RNA) where: Base-Base interactions energy: -386.320 where: short stacking energy: -162.931 Base-Backbone interact. energy: 1.783 local terms energy: -195.098335 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1058.609458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.609458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.209458 (E_RNA) where: Base-Base interactions energy: -647.161 where: short stacking energy: -295.791 Base-Backbone interact. energy: -0.495 local terms energy: -297.554064 where: bonds (distance) C4'-P energy: -54.019 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -68.575 flat angles P-C4'-P energy: -44.187 tors. eta vs tors. theta energy: -89.872 Dist. restrs. and SS energy: -113.400 (S_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: 244 Temperature: 0.950000 Total energy: -1024.219147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.219147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.619147 (E_RNA) where: Base-Base interactions energy: -623.791 where: short stacking energy: -282.661 Base-Backbone interact. energy: -0.187 local terms energy: -288.640992 where: bonds (distance) C4'-P energy: -52.624 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -78.250 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -989.076061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.076061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.476061 (E_RNA) where: Base-Base interactions energy: -580.555 where: short stacking energy: -252.254 Base-Backbone interact. energy: 2.187 local terms energy: -281.108205 where: bonds (distance) C4'-P energy: -53.106 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -57.804 flat angles P-C4'-P energy: -46.059 tors. eta vs tors. theta energy: -69.864 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -965.423612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.423612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.823612 (E_RNA) where: Base-Base interactions energy: -572.850 where: short stacking energy: -253.778 Base-Backbone interact. energy: -1.159 local terms energy: -261.815007 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -45.905 tors. eta vs tors. theta energy: -72.721 Dist. restrs. and SS energy: -129.600 (S_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: 244 Temperature: 1.100000 Total energy: -964.961236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.961236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.161236 (E_RNA) where: Base-Base interactions energy: -584.244 where: short stacking energy: -236.329 Base-Backbone interact. energy: -0.884 local terms energy: -252.033862 where: bonds (distance) C4'-P energy: -55.683 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -891.331579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.331579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.331579 (E_RNA) where: Base-Base interactions energy: -545.226 where: short stacking energy: -227.556 Base-Backbone interact. energy: -0.893 local terms energy: -219.213282 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -64.849 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: -126.000 (S_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: 244 Temperature: 1.200000 Total energy: -827.008605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.008605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.608605 (E_RNA) where: Base-Base interactions energy: -453.701 where: short stacking energy: -204.423 Base-Backbone interact. energy: -0.657 local terms energy: -250.250602 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -876.509045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.509045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.509045 (E_RNA) where: Base-Base interactions energy: -514.055 where: short stacking energy: -212.815 Base-Backbone interact. energy: -0.907 local terms energy: -235.546651 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -61.430 Dist. restrs. and SS energy: -126.000 (S_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: 244 Temperature: 1.300000 Total energy: -744.795880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.795880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.595880 (E_RNA) where: Base-Base interactions energy: -406.579 where: short stacking energy: -164.994 Base-Backbone interact. energy: 2.974 local terms energy: -216.991189 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -52.737 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -697.356122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.356122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.756122 (E_RNA) where: Base-Base interactions energy: -370.048 where: short stacking energy: -156.037 Base-Backbone interact. energy: -1.238 local terms energy: -196.470868 where: bonds (distance) C4'-P energy: -48.480 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1055.248239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.248239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.848239 (E_RNA) where: Base-Base interactions energy: -639.877 where: short stacking energy: -292.809 Base-Backbone interact. energy: -0.532 local terms energy: -301.439305 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -51.222 flat angles C4'-P-C4' energy: -65.489 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -90.787 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1000.071960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.071960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.271960 (E_RNA) where: Base-Base interactions energy: -575.543 where: short stacking energy: -256.000 Base-Backbone interact. energy: -1.143 local terms energy: -295.586057 where: bonds (distance) C4'-P energy: -58.039 bonds (distance) P-C4' energy: -53.412 flat angles C4'-P-C4' energy: -64.974 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: -77.308 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1018.833595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.833595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.833595 (E_RNA) where: Base-Base interactions energy: -610.799 where: short stacking energy: -276.456 Base-Backbone interact. energy: -0.209 local terms energy: -299.826023 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -63.399 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -88.438 Dist. restrs. and SS energy: -108.000 (S_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: 245 Temperature: 1.050000 Total energy: -971.553104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.553104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.953104 (E_RNA) where: Base-Base interactions energy: -579.591 where: short stacking energy: -240.489 Base-Backbone interact. energy: 1.169 local terms energy: -263.530987 where: bonds (distance) C4'-P energy: -50.705 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -66.143 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -947.436502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.436502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.436502 (E_RNA) where: Base-Base interactions energy: -564.284 where: short stacking energy: -247.318 Base-Backbone interact. energy: -0.585 local terms energy: -256.567295 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -40.797 tors. eta vs tors. theta energy: -63.216 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -910.484591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.484591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.684591 (E_RNA) where: Base-Base interactions energy: -524.470 where: short stacking energy: -217.049 Base-Backbone interact. energy: -0.974 local terms energy: -257.240159 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -56.956 flat angles C4'-P-C4' energy: -55.231 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -789.849920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.849920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.849920 (E_RNA) where: Base-Base interactions energy: -440.686 where: short stacking energy: -176.840 Base-Backbone interact. energy: -1.117 local terms energy: -222.047035 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -50.334 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: -126.000 (S_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: 245 Temperature: 1.250000 Total energy: -866.635901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.635901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.235901 (E_RNA) where: Base-Base interactions energy: -491.755 where: short stacking energy: -199.057 Base-Backbone interact. energy: 2.208 local terms energy: -254.688434 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -61.840 flat angles P-C4'-P energy: -45.532 tors. eta vs tors. theta energy: -58.384 Dist. restrs. and SS energy: -122.400 (S_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: 245 Temperature: 1.300000 Total energy: -740.751020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.751020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.551020 (E_RNA) where: Base-Base interactions energy: -401.342 where: short stacking energy: -168.233 Base-Backbone interact. energy: 0.180 local terms energy: -215.388849 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -737.657410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.657410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.657410 (E_RNA) where: Base-Base interactions energy: -401.289 where: short stacking energy: -146.162 Base-Backbone interact. energy: -0.619 local terms energy: -209.749930 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1036.406646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.406646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.206646 (E_RNA) where: Base-Base interactions energy: -637.475 where: short stacking energy: -294.858 Base-Backbone interact. energy: -1.214 local terms energy: -291.517585 where: bonds (distance) C4'-P energy: -52.231 bonds (distance) P-C4' energy: -49.081 flat angles C4'-P-C4' energy: -63.982 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -87.019 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -996.940695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.940695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.140695 (E_RNA) where: Base-Base interactions energy: -586.455 where: short stacking energy: -263.569 Base-Backbone interact. energy: -1.104 local terms energy: -281.581625 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -63.095 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -74.015 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1001.025648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.025648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.425648 (E_RNA) where: Base-Base interactions energy: -610.510 where: short stacking energy: -271.136 Base-Backbone interact. energy: -0.272 local terms energy: -278.644254 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -65.849 flat angles P-C4'-P energy: -40.532 tors. eta vs tors. theta energy: -76.043 Dist. restrs. and SS energy: -111.600 (S_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: 246 Temperature: 1.050000 Total energy: -956.708805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.708805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.908805 (E_RNA) where: Base-Base interactions energy: -587.823 where: short stacking energy: -244.459 Base-Backbone interact. energy: 1.619 local terms energy: -242.704304 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -64.124 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -897.783930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.783930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.983930 (E_RNA) where: Base-Base interactions energy: -517.389 where: short stacking energy: -231.018 Base-Backbone interact. energy: -0.562 local terms energy: -252.033335 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -71.481 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -900.309139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.309139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.509139 (E_RNA) where: Base-Base interactions energy: -529.721 where: short stacking energy: -230.257 Base-Backbone interact. energy: 2.539 local terms energy: -245.327841 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -38.661 tors. eta vs tors. theta energy: -63.533 Dist. restrs. and SS energy: -127.800 (S_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: 246 Temperature: 1.200000 Total energy: -848.108723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.108723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.308723 (E_RNA) where: Base-Base interactions energy: -487.163 where: short stacking energy: -203.875 Base-Backbone interact. energy: -0.882 local terms energy: -232.263226 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -737.293474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.293474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.693474 (E_RNA) where: Base-Base interactions energy: -398.871 where: short stacking energy: -161.449 Base-Backbone interact. energy: -2.130 local terms energy: -206.692214 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -54.435 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -752.612061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.612061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.012061 (E_RNA) where: Base-Base interactions energy: -437.644 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.477 local terms energy: -193.891061 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: -120.600 (S_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: 246 Temperature: 1.350000 Total energy: -703.528471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.528471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.728471 (E_RNA) where: Base-Base interactions energy: -393.892 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.201 local terms energy: -181.635691 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1048.238438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.238438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.238438 (E_RNA) where: Base-Base interactions energy: -630.148 where: short stacking energy: -292.459 Base-Backbone interact. energy: -0.484 local terms energy: -309.605929 where: bonds (distance) C4'-P energy: -65.024 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -63.060 flat angles P-C4'-P energy: -40.372 tors. eta vs tors. theta energy: -91.235 Dist. restrs. and SS energy: -108.000 (S_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: 247 Temperature: 0.950000 Total energy: -1006.362015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.362015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.562015 (E_RNA) where: Base-Base interactions energy: -609.900 where: short stacking energy: -289.739 Base-Backbone interact. energy: -0.774 local terms energy: -285.888184 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -56.145 flat angles C4'-P-C4' energy: -59.821 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -83.272 Dist. restrs. and SS energy: -109.800 (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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -975.486569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.486569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.886569 (E_RNA) where: Base-Base interactions energy: -567.945 where: short stacking energy: -251.335 Base-Backbone interact. energy: 0.685 local terms energy: -278.626788 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -55.233 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -46.325 tors. eta vs tors. theta energy: -69.699 Dist. restrs. and SS energy: -129.600 (S_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: -977.391905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.391905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.191905 (E_RNA) where: Base-Base interactions energy: -586.504 where: short stacking energy: -254.023 Base-Backbone interact. energy: 2.267 local terms energy: -268.954586 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -56.658 flat angles C4'-P-C4' energy: -52.799 flat angles P-C4'-P energy: -44.298 tors. eta vs tors. theta energy: -65.882 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -890.770872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.770872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.770872 (E_RNA) where: Base-Base interactions energy: -537.346 where: short stacking energy: -224.755 Base-Backbone interact. energy: 0.286 local terms energy: -227.710163 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -50.826 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -57.361 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -925.799292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.799292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.999292 (E_RNA) where: Base-Base interactions energy: -545.357 where: short stacking energy: -231.283 Base-Backbone interact. energy: -1.280 local terms energy: -251.362185 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -53.114 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -70.337 Dist. restrs. and SS energy: -127.800 (S_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: 247 Temperature: 1.200000 Total energy: -842.673577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.673577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.073577 (E_RNA) where: Base-Base interactions energy: -493.361 where: short stacking energy: -196.099 Base-Backbone interact. energy: -1.359 local terms energy: -218.353664 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: -129.600 (S_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: 247 Temperature: 1.250000 Total energy: -750.730185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.730185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.730185 (E_RNA) where: Base-Base interactions energy: -405.005 where: short stacking energy: -179.268 Base-Backbone interact. energy: -0.896 local terms energy: -218.828638 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -760.908885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.908885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.308885 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.741 local terms energy: -192.061957 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: -129.600 (S_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: 247 Temperature: 1.350000 Total energy: -727.999512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.999512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.399512 (E_RNA) where: Base-Base interactions energy: -409.817 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.442 local terms energy: -188.141127 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: -129.600 (S_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: -1029.626728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.626728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.826728 (E_RNA) where: Base-Base interactions energy: -623.568 where: short stacking energy: -273.073 Base-Backbone interact. energy: -0.299 local terms energy: -295.959934 where: bonds (distance) C4'-P energy: -54.485 bonds (distance) P-C4' energy: -60.922 flat angles C4'-P-C4' energy: -63.878 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -77.987 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1040.244151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.244151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.644151 (E_RNA) where: Base-Base interactions energy: -628.447 where: short stacking energy: -277.799 Base-Backbone interact. energy: -0.459 local terms energy: -299.737743 where: bonds (distance) C4'-P energy: -60.123 bonds (distance) P-C4' energy: -57.849 flat angles C4'-P-C4' energy: -56.507 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -84.776 Dist. restrs. and SS energy: -111.600 (S_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: -993.497380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.497380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.897380 (E_RNA) where: Base-Base interactions energy: -588.540 where: short stacking energy: -246.582 Base-Backbone interact. energy: -1.378 local terms energy: -273.979799 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -61.827 flat angles P-C4'-P energy: -40.150 tors. eta vs tors. theta energy: -69.788 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -951.899778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.899778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.699778 (E_RNA) where: Base-Base interactions energy: -564.948 where: short stacking energy: -242.600 Base-Backbone interact. energy: -0.405 local terms energy: -262.346853 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -57.843 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -69.097 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -946.480696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.480696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.480696 (E_RNA) where: Base-Base interactions energy: -568.448 where: short stacking energy: -254.786 Base-Backbone interact. energy: -0.361 local terms energy: -251.672048 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -58.243 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -71.695 Dist. restrs. and SS energy: -126.000 (S_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: 248 Temperature: 1.150000 Total energy: -881.495037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.495037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.695037 (E_RNA) where: Base-Base interactions energy: -510.753 where: short stacking energy: -194.839 Base-Backbone interact. energy: -1.162 local terms energy: -241.779567 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -59.667 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -56.198 Dist. restrs. and SS energy: -127.800 (S_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: 248 Temperature: 1.200000 Total energy: -844.731817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.731817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.931817 (E_RNA) where: Base-Base interactions energy: -495.473 where: short stacking energy: -210.982 Base-Backbone interact. energy: -0.727 local terms energy: -220.732345 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -56.702 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -739.109885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.109885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.509885 (E_RNA) where: Base-Base interactions energy: -405.589 where: short stacking energy: -164.003 Base-Backbone interact. energy: -2.057 local terms energy: -210.863867 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -704.659130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.659130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.859130 (E_RNA) where: Base-Base interactions energy: -397.218 where: short stacking energy: -156.033 Base-Backbone interact. energy: -0.604 local terms energy: -179.037527 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -716.474071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.474071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.074071 (E_RNA) where: Base-Base interactions energy: -391.963 where: short stacking energy: -170.894 Base-Backbone interact. energy: 0.603 local terms energy: -202.713998 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1044.864076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.864076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.064076 (E_RNA) where: Base-Base interactions energy: -638.855 where: short stacking energy: -288.277 Base-Backbone interact. energy: 1.265 local terms energy: -297.474010 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -86.722 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1029.202375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.202375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.602375 (E_RNA) where: Base-Base interactions energy: -623.760 where: short stacking energy: -282.799 Base-Backbone interact. energy: -0.971 local terms energy: -292.871114 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -64.418 flat angles P-C4'-P energy: -44.435 tors. eta vs tors. theta energy: -76.209 Dist. restrs. and SS energy: -111.600 (S_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: 249 Temperature: 1.000000 Total energy: -1014.995602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.995602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.195602 (E_RNA) where: Base-Base interactions energy: -605.662 where: short stacking energy: -255.241 Base-Backbone interact. energy: -1.771 local terms energy: -279.762572 where: bonds (distance) C4'-P energy: -58.424 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -67.565 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -970.239693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.239693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.639693 (E_RNA) where: Base-Base interactions energy: -574.105 where: short stacking energy: -236.534 Base-Backbone interact. energy: -0.397 local terms energy: -266.137177 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -54.821 flat angles C4'-P-C4' energy: -61.174 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -65.449 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -941.002353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.002353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.002353 (E_RNA) where: Base-Base interactions energy: -556.947 where: short stacking energy: -235.332 Base-Backbone interact. energy: 1.998 local terms energy: -260.052757 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -57.406 flat angles P-C4'-P energy: -33.743 tors. eta vs tors. theta energy: -65.775 Dist. restrs. and SS energy: -126.000 (S_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: 249 Temperature: 1.150000 Total energy: -873.422884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.422884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.822884 (E_RNA) where: Base-Base interactions energy: -520.632 where: short stacking energy: -216.039 Base-Backbone interact. energy: 0.706 local terms energy: -223.897211 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -48.989 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -54.894 Dist. restrs. and SS energy: -129.600 (S_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: 249 Temperature: 1.200000 Total energy: -865.669728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.669728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.669728 (E_RNA) where: Base-Base interactions energy: -499.979 where: short stacking energy: -187.822 Base-Backbone interact. energy: 1.433 local terms energy: -241.124099 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -55.755 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: -126.000 (S_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: 249 Temperature: 1.250000 Total energy: -753.704068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.704068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.904068 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -164.952 Base-Backbone interact. energy: -1.041 local terms energy: -204.165607 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -704.921900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.921900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.121900 (E_RNA) where: Base-Base interactions energy: -366.346 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.456 local terms energy: -210.320101 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -713.622654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.622654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.622654 (E_RNA) where: Base-Base interactions energy: -382.686 where: short stacking energy: -155.188 Base-Backbone interact. energy: -1.094 local terms energy: -203.841760 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1049.749587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.749587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.949587 (E_RNA) where: Base-Base interactions energy: -636.067 where: short stacking energy: -282.992 Base-Backbone interact. energy: -0.165 local terms energy: -303.718045 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -56.370 flat angles C4'-P-C4' energy: -66.595 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -86.330 Dist. restrs. and SS energy: -109.800 (S_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: -1014.211978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.211978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.211978 (E_RNA) where: Base-Base interactions energy: -614.153 where: short stacking energy: -267.593 Base-Backbone interact. energy: -0.185 local terms energy: -291.873660 where: bonds (distance) C4'-P energy: -52.107 bonds (distance) P-C4' energy: -56.395 flat angles C4'-P-C4' energy: -60.106 flat angles P-C4'-P energy: -46.264 tors. eta vs tors. theta energy: -77.002 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -997.434160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.434160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.634160 (E_RNA) where: Base-Base interactions energy: -594.998 where: short stacking energy: -271.187 Base-Backbone interact. energy: 1.360 local terms energy: -275.996093 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -59.907 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -79.403 Dist. restrs. and SS energy: -127.800 (S_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: 250 Temperature: 1.050000 Total energy: -997.623035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.623035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.623035 (E_RNA) where: Base-Base interactions energy: -610.006 where: short stacking energy: -251.365 Base-Backbone interact. energy: -1.208 local terms energy: -260.409281 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -46.155 flat angles C4'-P-C4' energy: -63.123 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -70.377 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -936.200998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.200998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.400998 (E_RNA) where: Base-Base interactions energy: -548.850 where: short stacking energy: -237.662 Base-Backbone interact. energy: 0.283 local terms energy: -259.834009 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -46.617 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -873.944424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.944424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.344424 (E_RNA) where: Base-Base interactions energy: -503.795 where: short stacking energy: -199.915 Base-Backbone interact. energy: 2.108 local terms energy: -242.656568 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -56.377 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: -129.600 (S_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: 250 Temperature: 1.200000 Total energy: -879.732409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.732409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.532410 (E_RNA) where: Base-Base interactions energy: -519.496 where: short stacking energy: -213.485 Base-Backbone interact. energy: 0.279 local terms energy: -236.316009 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -58.224 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -740.787791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.787791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.787791 (E_RNA) where: Base-Base interactions energy: -407.554 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.672 local terms energy: -215.562201 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -718.260058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.260058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.060058 (E_RNA) where: Base-Base interactions energy: -398.833 where: short stacking energy: -160.747 Base-Backbone interact. energy: 0.061 local terms energy: -195.287637 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: -124.200 (S_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: 250 Temperature: 1.350000 Total energy: -706.107562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.107562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.707562 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -151.361 Base-Backbone interact. energy: -1.477 local terms energy: -196.519234 where: bonds (distance) C4'-P energy: -51.565 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1065.412996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.412996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.812996 (E_RNA) where: Base-Base interactions energy: -637.639 where: short stacking energy: -300.230 Base-Backbone interact. energy: -1.083 local terms energy: -315.091376 where: bonds (distance) C4'-P energy: -58.473 bonds (distance) P-C4' energy: -57.112 flat angles C4'-P-C4' energy: -61.973 flat angles P-C4'-P energy: -48.515 tors. eta vs tors. theta energy: -89.018 Dist. restrs. and SS energy: -111.600 (S_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: 251 Temperature: 0.950000 Total energy: -1017.273320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.273320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.673320 (E_RNA) where: Base-Base interactions energy: -613.578 where: short stacking energy: -283.843 Base-Backbone interact. energy: -0.415 local terms energy: -291.679668 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -64.244 flat angles P-C4'-P energy: -44.324 tors. eta vs tors. theta energy: -83.239 Dist. restrs. and SS energy: -111.600 (S_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: 251 Temperature: 1.000000 Total energy: -989.181026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.181026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.581026 (E_RNA) where: Base-Base interactions energy: -582.354 where: short stacking energy: -254.749 Base-Backbone interact. energy: -0.874 local terms energy: -276.352624 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -59.215 flat angles C4'-P-C4' energy: -55.453 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -77.002 Dist. restrs. and SS energy: -129.600 (S_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: 251 Temperature: 1.050000 Total energy: -984.132521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.132521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.332521 (E_RNA) where: Base-Base interactions energy: -600.532 where: short stacking energy: -246.793 Base-Backbone interact. energy: -2.313 local terms energy: -253.487260 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -70.416 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -939.511076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.511076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.711076 (E_RNA) where: Base-Base interactions energy: -551.838 where: short stacking energy: -250.238 Base-Backbone interact. energy: 0.905 local terms energy: -260.778748 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -63.413 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -74.002 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -893.042034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.042034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.242034 (E_RNA) where: Base-Base interactions energy: -517.125 where: short stacking energy: -197.388 Base-Backbone interact. energy: -1.601 local terms energy: -246.516063 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -54.521 Dist. restrs. and SS energy: -127.800 (S_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: -873.589390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.589390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.189390 (E_RNA) where: Base-Base interactions energy: -507.250 where: short stacking energy: -196.168 Base-Backbone interact. energy: -0.101 local terms energy: -243.838130 where: bonds (distance) C4'-P energy: -52.171 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -43.916 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -720.070726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.070726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.670726 (E_RNA) where: Base-Base interactions energy: -396.386 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.862 local terms energy: -200.423221 where: bonds (distance) C4'-P energy: -49.371 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: -122.400 (S_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: 251 Temperature: 1.300000 Total energy: -729.951717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.951717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.151717 (E_RNA) where: Base-Base interactions energy: -402.546 where: short stacking energy: -183.562 Base-Backbone interact. energy: 0.618 local terms energy: -209.224050 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -46.925 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -54.259 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -687.263106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.263106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.063106 (E_RNA) where: Base-Base interactions energy: -376.584 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.401 local terms energy: -186.078676 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1038.805238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.805238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.005238 (E_RNA) where: Base-Base interactions energy: -629.888 where: short stacking energy: -289.428 Base-Backbone interact. energy: 1.160 local terms energy: -300.277619 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -63.662 flat angles C4'-P-C4' energy: -62.459 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -85.850 Dist. restrs. and SS energy: -109.800 (S_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: 252 Temperature: 0.950000 Total energy: -1019.584005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.584005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.184005 (E_RNA) where: Base-Base interactions energy: -615.732 where: short stacking energy: -268.047 Base-Backbone interact. energy: -1.000 local terms energy: -289.452087 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -50.913 flat angles C4'-P-C4' energy: -66.300 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -78.495 Dist. restrs. and SS energy: -113.400 (S_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: 252 Temperature: 1.000000 Total energy: -997.384665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.384665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.384665 (E_RNA) where: Base-Base interactions energy: -598.518 where: short stacking energy: -240.745 Base-Backbone interact. energy: -1.289 local terms energy: -271.577722 where: bonds (distance) C4'-P energy: -52.591 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -73.705 Dist. restrs. and SS energy: -126.000 (S_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: 252 Temperature: 1.050000 Total energy: -961.558963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.558963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.958963 (E_RNA) where: Base-Base interactions energy: -549.627 where: short stacking energy: -236.818 Base-Backbone interact. energy: -1.004 local terms energy: -281.328390 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -64.133 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -71.213 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -905.710843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.710843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.910843 (E_RNA) where: Base-Base interactions energy: -542.384 where: short stacking energy: -234.542 Base-Backbone interact. energy: 0.195 local terms energy: -235.722461 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -58.359 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -57.803 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -929.072465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.072465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.872465 (E_RNA) where: Base-Base interactions energy: -543.051 where: short stacking energy: -231.355 Base-Backbone interact. energy: 5.350 local terms energy: -267.171691 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -57.077 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -42.846 tors. eta vs tors. theta energy: -64.944 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -873.656916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.656916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.656916 (E_RNA) where: Base-Base interactions energy: -522.695 where: short stacking energy: -227.001 Base-Backbone interact. energy: -0.358 local terms energy: -224.603326 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -45.402 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -55.588 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -756.929131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.929131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.129131 (E_RNA) where: Base-Base interactions energy: -424.095 where: short stacking energy: -167.013 Base-Backbone interact. energy: 1.161 local terms energy: -206.195962 where: bonds (distance) C4'-P energy: -57.504 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -706.881646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.881646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.081646 (E_RNA) where: Base-Base interactions energy: -382.818 where: short stacking energy: -139.633 Base-Backbone interact. energy: 0.516 local terms energy: -196.779059 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -695.015803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.015803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015803 (E_RNA) where: Base-Base interactions energy: -396.037 where: short stacking energy: -153.639 Base-Backbone interact. energy: 1.889 local terms energy: -174.868434 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1046.516051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.516051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.916051 (E_RNA) where: Base-Base interactions energy: -625.302 where: short stacking energy: -290.844 Base-Backbone interact. energy: -0.558 local terms energy: -309.055917 where: bonds (distance) C4'-P energy: -53.889 bonds (distance) P-C4' energy: -61.773 flat angles C4'-P-C4' energy: -67.318 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -83.547 Dist. restrs. and SS energy: -111.600 (S_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: 253 Temperature: 0.950000 Total energy: -1014.120821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.120821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.920821 (E_RNA) where: Base-Base interactions energy: -621.916 where: short stacking energy: -273.292 Base-Backbone interact. energy: -1.271 local terms energy: -284.733808 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -59.393 flat angles P-C4'-P energy: -39.024 tors. eta vs tors. theta energy: -85.102 Dist. restrs. and SS energy: -106.200 (S_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: 253 Temperature: 1.000000 Total energy: -997.397568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.397568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.797568 (E_RNA) where: Base-Base interactions energy: -613.398 where: short stacking energy: -253.386 Base-Backbone interact. energy: -1.080 local terms energy: -253.319680 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -54.615 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -65.700 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -956.323525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.323525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.723525 (E_RNA) where: Base-Base interactions energy: -578.379 where: short stacking energy: -244.171 Base-Backbone interact. energy: 0.675 local terms energy: -249.019732 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -58.616 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -65.874 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -899.870583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.870583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.070583 (E_RNA) where: Base-Base interactions energy: -526.072 where: short stacking energy: -212.124 Base-Backbone interact. energy: -0.048 local terms energy: -254.950377 where: bonds (distance) C4'-P energy: -58.219 bonds (distance) P-C4' energy: -54.820 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -56.785 Dist. restrs. and SS energy: -118.800 (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: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -893.923005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.923005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.323005 (E_RNA) where: Base-Base interactions energy: -537.002 where: short stacking energy: -232.013 Base-Backbone interact. energy: -0.403 local terms energy: -226.917961 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: -129.600 (S_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: 253 Temperature: 1.200000 Total energy: -849.522598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.522598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.522598 (E_RNA) where: Base-Base interactions energy: -500.145 where: short stacking energy: -213.872 Base-Backbone interact. energy: -0.626 local terms energy: -222.751914 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -57.517 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -53.132 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -738.424730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.424730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.624730 (E_RNA) where: Base-Base interactions energy: -399.239 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.610 local terms energy: -210.775054 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -57.710 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -719.251458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.251458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.851458 (E_RNA) where: Base-Base interactions energy: -388.016 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.481 local terms energy: -208.354761 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: -122.400 (S_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: 253 Temperature: 1.350000 Total energy: -709.221347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.221347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.421347 (E_RNA) where: Base-Base interactions energy: -395.634 where: short stacking energy: -154.637 Base-Backbone interact. energy: -1.150 local terms energy: -184.637754 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1053.441310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.441310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.441310 (E_RNA) where: Base-Base interactions energy: -656.698 where: short stacking energy: -286.141 Base-Backbone interact. energy: -1.266 local terms energy: -287.477970 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -51.938 flat angles C4'-P-C4' energy: -58.857 flat angles P-C4'-P energy: -44.158 tors. eta vs tors. theta energy: -81.139 Dist. restrs. and SS energy: -108.000 (S_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: 254 Temperature: 0.950000 Total energy: -1036.088775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.088775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.088775 (E_RNA) where: Base-Base interactions energy: -631.784 where: short stacking energy: -289.566 Base-Backbone interact. energy: 1.217 local terms energy: -297.521650 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -64.746 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -88.445 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1003.850083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.850083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.850083 (E_RNA) where: Base-Base interactions energy: -597.281 where: short stacking energy: -242.561 Base-Backbone interact. energy: -1.560 local terms energy: -279.008354 where: bonds (distance) C4'-P energy: -60.401 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -67.204 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -966.561326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.561326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.761326 (E_RNA) where: Base-Base interactions energy: -567.408 where: short stacking energy: -246.687 Base-Backbone interact. energy: -1.165 local terms energy: -270.187466 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -64.674 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -65.867 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -911.975193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.975193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.375193 (E_RNA) where: Base-Base interactions energy: -519.970 where: short stacking energy: -213.997 Base-Backbone interact. energy: -0.204 local terms energy: -262.201568 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -39.811 tors. eta vs tors. theta energy: -59.915 Dist. restrs. and SS energy: -129.600 (S_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: 254 Temperature: 1.150000 Total energy: -895.454745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.454745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.854745 (E_RNA) where: Base-Base interactions energy: -524.023 where: short stacking energy: -219.117 Base-Backbone interact. energy: -1.351 local terms energy: -240.480549 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -58.318 Dist. restrs. and SS energy: -129.600 (S_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: 254 Temperature: 1.200000 Total energy: -844.661681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.661681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.061681 (E_RNA) where: Base-Base interactions energy: -496.166 where: short stacking energy: -189.992 Base-Backbone interact. energy: -1.411 local terms energy: -217.484336 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -742.834546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.834546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.434546 (E_RNA) where: Base-Base interactions energy: -420.304 where: short stacking energy: -175.067 Base-Backbone interact. energy: -1.521 local terms energy: -198.609674 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -48.735 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: -122.400 (S_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: 254 Temperature: 1.300000 Total energy: -713.780868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.780868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.780868 (E_RNA) where: Base-Base interactions energy: -404.414 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.481 local terms energy: -182.886141 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: -126.000 (S_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: 254 Temperature: 1.350000 Total energy: -703.498192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.498192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.098192 (E_RNA) where: Base-Base interactions energy: -398.905 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.838 local terms energy: -181.355576 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -43.077 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1052.087810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.087810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.087810 (E_RNA) where: Base-Base interactions energy: -642.668 where: short stacking energy: -291.089 Base-Backbone interact. energy: -0.035 local terms energy: -301.384744 where: bonds (distance) C4'-P energy: -56.848 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -57.059 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -88.741 Dist. restrs. and SS energy: -108.000 (S_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: 255 Temperature: 0.950000 Total energy: -1017.375336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.375336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.375336 (E_RNA) where: Base-Base interactions energy: -623.059 where: short stacking energy: -268.396 Base-Backbone interact. energy: 0.281 local terms energy: -286.597591 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -60.887 flat angles C4'-P-C4' energy: -59.808 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -76.513 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1004.544666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.544666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.944666 (E_RNA) where: Base-Base interactions energy: -606.717 where: short stacking energy: -256.195 Base-Backbone interact. energy: 0.804 local terms energy: -269.032010 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: -129.600 (S_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: 255 Temperature: 1.050000 Total energy: -952.401737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.401737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.601737 (E_RNA) where: Base-Base interactions energy: -563.754 where: short stacking energy: -240.054 Base-Backbone interact. energy: 0.327 local terms energy: -261.174464 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -65.056 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -935.223894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.223894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.223894 (E_RNA) where: Base-Base interactions energy: -551.955 where: short stacking energy: -239.792 Base-Backbone interact. energy: 0.874 local terms energy: -258.142947 where: bonds (distance) C4'-P energy: -55.296 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -60.977 Dist. restrs. and SS energy: -126.000 (S_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: 255 Temperature: 1.150000 Total energy: -887.633347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.633347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.833347 (E_RNA) where: Base-Base interactions energy: -513.073 where: short stacking energy: -210.150 Base-Backbone interact. energy: -0.547 local terms energy: -246.213412 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -47.832 flat angles C4'-P-C4' energy: -59.479 flat angles P-C4'-P energy: -42.684 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: -127.800 (S_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: 255 Temperature: 1.200000 Total energy: -887.420107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.420107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.820107 (E_RNA) where: Base-Base interactions energy: -516.733 where: short stacking energy: -216.971 Base-Backbone interact. energy: -0.682 local terms energy: -249.405712 where: bonds (distance) C4'-P energy: -55.268 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -788.319841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.319841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.319841 (E_RNA) where: Base-Base interactions energy: -452.165 where: short stacking energy: -183.136 Base-Backbone interact. energy: 0.503 local terms energy: -210.657180 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -719.813391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.813391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.013391 (E_RNA) where: Base-Base interactions energy: -388.168 where: short stacking energy: -148.089 Base-Backbone interact. energy: -0.360 local terms energy: -203.485523 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -48.128 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -731.414117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.414117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.614117 (E_RNA) where: Base-Base interactions energy: -400.585 where: short stacking energy: -158.876 Base-Backbone interact. energy: 5.748 local terms energy: -208.777262 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: -127.800 (S_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: 256 Temperature: 0.900000 Total energy: -1028.586864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.586864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.986864 (E_RNA) where: Base-Base interactions energy: -625.904 where: short stacking energy: -274.466 Base-Backbone interact. energy: -0.911 local terms energy: -290.172245 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -41.340 tors. eta vs tors. theta energy: -78.336 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1028.875737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.875737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.075737 (E_RNA) where: Base-Base interactions energy: -630.518 where: short stacking energy: -281.261 Base-Backbone interact. energy: -0.564 local terms energy: -287.994357 where: bonds (distance) C4'-P energy: -47.317 bonds (distance) P-C4' energy: -51.253 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -45.839 tors. eta vs tors. theta energy: -83.414 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -995.947763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.947763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.147763 (E_RNA) where: Base-Base interactions energy: -600.487 where: short stacking energy: -234.800 Base-Backbone interact. energy: -1.063 local terms energy: -266.598188 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -52.767 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -67.016 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -944.491929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.491929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.691929 (E_RNA) where: Base-Base interactions energy: -548.490 where: short stacking energy: -226.097 Base-Backbone interact. energy: -1.778 local terms energy: -266.424431 where: bonds (distance) C4'-P energy: -54.880 bonds (distance) P-C4' energy: -58.971 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -58.048 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -911.981169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.981169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.981169 (E_RNA) where: Base-Base interactions energy: -536.826 where: short stacking energy: -228.140 Base-Backbone interact. energy: -1.086 local terms energy: -248.068531 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -60.360 Dist. restrs. and SS energy: -126.000 (S_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: 256 Temperature: 1.150000 Total energy: -900.191298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.191298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.591298 (E_RNA) where: Base-Base interactions energy: -543.646 where: short stacking energy: -230.108 Base-Backbone interact. energy: 0.472 local terms energy: -227.417580 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -64.557 Dist. restrs. and SS energy: -129.600 (S_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: 256 Temperature: 1.200000 Total energy: -889.881649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.881649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.081649 (E_RNA) where: Base-Base interactions energy: -523.154 where: short stacking energy: -207.474 Base-Backbone interact. energy: -1.433 local terms energy: -237.495308 where: bonds (distance) C4'-P energy: -55.302 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -59.127 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -773.460791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.460791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.460791 (E_RNA) where: Base-Base interactions energy: -433.289 where: short stacking energy: -173.987 Base-Backbone interact. energy: 1.859 local terms energy: -216.030765 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: -126.000 (S_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: 256 Temperature: 1.300000 Total energy: -693.495722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.495722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.895722 (E_RNA) where: Base-Base interactions energy: -381.018 where: short stacking energy: -154.803 Base-Backbone interact. energy: 0.989 local terms energy: -183.866769 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: -129.600 (S_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: 256 Temperature: 1.350000 Total energy: -682.244270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.244270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.644270 (E_RNA) where: Base-Base interactions energy: -368.085 where: short stacking energy: -135.710 Base-Backbone interact. energy: -2.232 local terms energy: -182.326690 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: -129.600 (S_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: 257 Temperature: 0.900000 Total energy: -1042.507031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.507031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.107031 (E_RNA) where: Base-Base interactions energy: -628.156 where: short stacking energy: -291.369 Base-Backbone interact. energy: -0.124 local terms energy: -300.827045 where: bonds (distance) C4'-P energy: -50.819 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -64.495 flat angles P-C4'-P energy: -40.723 tors. eta vs tors. theta energy: -89.080 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. 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: -1032.039633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.039633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.439633 (E_RNA) where: Base-Base interactions energy: -611.369 where: short stacking energy: -252.828 Base-Backbone interact. energy: 0.762 local terms energy: -291.832540 where: bonds (distance) C4'-P energy: -60.551 bonds (distance) P-C4' energy: -59.383 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -42.473 tors. eta vs tors. theta energy: -69.659 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -1003.703607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.703607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.703607 (E_RNA) where: Base-Base interactions energy: -603.024 where: short stacking energy: -275.486 Base-Backbone interact. energy: -0.603 local terms energy: -292.076568 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -58.242 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -87.955 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -944.777350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.777350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.577350 (E_RNA) where: Base-Base interactions energy: -556.072 where: short stacking energy: -234.632 Base-Backbone interact. energy: -1.178 local terms energy: -263.327361 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -43.041 tors. eta vs tors. theta energy: -64.521 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -943.667342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.667342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.867342 (E_RNA) where: Base-Base interactions energy: -574.641 where: short stacking energy: -249.966 Base-Backbone interact. energy: 0.898 local terms energy: -242.124135 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -914.703053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.703053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.103053 (E_RNA) where: Base-Base interactions energy: -539.646 where: short stacking energy: -218.306 Base-Backbone interact. energy: -1.641 local terms energy: -243.816784 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -62.241 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -54.933 Dist. restrs. and SS energy: -129.600 (S_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: 257 Temperature: 1.200000 Total energy: -888.422692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.422692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.822692 (E_RNA) where: Base-Base interactions energy: -509.556 where: short stacking energy: -218.832 Base-Backbone interact. energy: -0.741 local terms energy: -248.525202 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -51.734 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -56.804 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -784.428956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.428956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.428956 (E_RNA) where: Base-Base interactions energy: -434.722 where: short stacking energy: -181.765 Base-Backbone interact. energy: -1.754 local terms energy: -221.952884 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -55.603 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: -126.000 (S_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: 257 Temperature: 1.300000 Total energy: -697.746262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.746262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.746262 (E_RNA) where: Base-Base interactions energy: -375.238 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.347 local terms energy: -196.161210 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -49.395 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: -126.000 (S_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: 257 Temperature: 1.350000 Total energy: -702.385171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.385171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.185171 (E_RNA) where: Base-Base interactions energy: -388.854 where: short stacking energy: -145.959 Base-Backbone interact. energy: -0.278 local terms energy: -189.053248 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1040.811232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.811232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.211232 (E_RNA) where: Base-Base interactions energy: -626.015 where: short stacking energy: -293.875 Base-Backbone interact. energy: -0.355 local terms energy: -302.841748 where: bonds (distance) C4'-P energy: -55.476 bonds (distance) P-C4' energy: -56.923 flat angles C4'-P-C4' energy: -64.765 flat angles P-C4'-P energy: -44.352 tors. eta vs tors. theta energy: -81.326 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1035.658376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.658376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.058376 (E_RNA) where: Base-Base interactions energy: -623.393 where: short stacking energy: -261.894 Base-Backbone interact. energy: 0.030 local terms energy: -282.694856 where: bonds (distance) C4'-P energy: -59.724 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -70.131 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1014.084642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.084642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.084642 (E_RNA) where: Base-Base interactions energy: -615.234 where: short stacking energy: -286.244 Base-Backbone interact. energy: 0.118 local terms energy: -290.968022 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -59.353 flat angles C4'-P-C4' energy: -63.445 flat angles P-C4'-P energy: -40.871 tors. eta vs tors. theta energy: -81.834 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -953.200814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.200814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.400814 (E_RNA) where: Base-Base interactions energy: -577.666 where: short stacking energy: -251.653 Base-Backbone interact. energy: -0.498 local terms energy: -247.236307 where: bonds (distance) C4'-P energy: -50.627 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -51.994 flat angles P-C4'-P energy: -39.461 tors. eta vs tors. theta energy: -58.830 Dist. restrs. and SS energy: -127.800 (S_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: 258 Temperature: 1.100000 Total energy: -940.465920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.465920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.665920 (E_RNA) where: Base-Base interactions energy: -560.090 where: short stacking energy: -237.859 Base-Backbone interact. energy: 0.936 local terms energy: -253.511846 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -67.563 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -926.901642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.901642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.101642 (E_RNA) where: Base-Base interactions energy: -548.115 where: short stacking energy: -232.069 Base-Backbone interact. energy: 0.018 local terms energy: -251.004225 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -70.348 Dist. restrs. and SS energy: -127.800 (S_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: 258 Temperature: 1.200000 Total energy: -886.274835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.274835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.674835 (E_RNA) where: Base-Base interactions energy: -521.789 where: short stacking energy: -228.568 Base-Backbone interact. energy: -0.519 local terms energy: -234.366155 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -60.104 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -57.913 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -762.789465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.789465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.789465 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -177.908 Base-Backbone interact. energy: -1.172 local terms energy: -209.143477 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: -126.000 (S_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: 258 Temperature: 1.300000 Total energy: -745.893628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.893628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.693628 (E_RNA) where: Base-Base interactions energy: -423.652 where: short stacking energy: -176.470 Base-Backbone interact. energy: 4.704 local terms energy: -202.745611 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -52.391 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -42.905 Dist. restrs. and SS energy: -124.200 (S_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: 258 Temperature: 1.350000 Total energy: -698.492950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.492950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.492950 (E_RNA) where: Base-Base interactions energy: -380.396 where: short stacking energy: -151.999 Base-Backbone interact. energy: 1.920 local terms energy: -194.016661 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -30.264 Dist. restrs. and SS energy: -126.000 (S_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: 259 Temperature: 0.900000 Total energy: -1037.794203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.794203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.394203 (E_RNA) where: Base-Base interactions energy: -627.546 where: short stacking energy: -271.793 Base-Backbone interact. energy: -0.472 local terms energy: -296.376875 where: bonds (distance) C4'-P energy: -55.119 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -68.672 flat angles P-C4'-P energy: -41.126 tors. eta vs tors. theta energy: -75.340 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1020.817449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.817449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.217449 (E_RNA) where: Base-Base interactions energy: -631.453 where: short stacking energy: -271.400 Base-Backbone interact. energy: -0.289 local terms energy: -277.474550 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -62.422 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -83.449 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1025.954764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.954764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.354764 (E_RNA) where: Base-Base interactions energy: -615.374 where: short stacking energy: -256.729 Base-Backbone interact. energy: -1.128 local terms energy: -279.853007 where: bonds (distance) C4'-P energy: -58.832 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -60.135 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -73.540 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -929.011680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.011680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.011680 (E_RNA) where: Base-Base interactions energy: -551.378 where: short stacking energy: -233.888 Base-Backbone interact. energy: -0.594 local terms energy: -251.039857 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -57.754 flat angles P-C4'-P energy: -40.921 tors. eta vs tors. theta energy: -59.718 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -923.178184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.178184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.578184 (E_RNA) where: Base-Base interactions energy: -549.869 where: short stacking energy: -229.584 Base-Backbone interact. energy: -0.327 local terms energy: -243.381983 where: bonds (distance) C4'-P energy: -50.413 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -65.162 Dist. restrs. and SS energy: -129.600 (S_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: 259 Temperature: 1.150000 Total energy: -897.644547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.644547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.644547 (E_RNA) where: Base-Base interactions energy: -527.691 where: short stacking energy: -213.822 Base-Backbone interact. energy: -0.519 local terms energy: -243.434242 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -54.758 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: -126.000 (S_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: 259 Temperature: 1.200000 Total energy: -897.042494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.042494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.242494 (E_RNA) where: Base-Base interactions energy: -519.431 where: short stacking energy: -223.112 Base-Backbone interact. energy: -0.011 local terms energy: -249.800919 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -745.225511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.225511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.425511 (E_RNA) where: Base-Base interactions energy: -424.726 where: short stacking energy: -170.000 Base-Backbone interact. energy: -2.243 local terms energy: -190.456408 where: bonds (distance) C4'-P energy: -43.384 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: -127.800 (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: 259 Temperature: 1.300000 Total energy: -750.680993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.680993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.680993 (E_RNA) where: Base-Base interactions energy: -411.000 where: short stacking energy: -178.901 Base-Backbone interact. energy: -1.717 local terms energy: -211.964331 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: -126.000 (S_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: 259 Temperature: 1.350000 Total energy: -713.927817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.927817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.727817 (E_RNA) where: Base-Base interactions energy: -376.902 where: short stacking energy: -158.530 Base-Backbone interact. energy: -1.784 local terms energy: -211.041717 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -54.052 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1037.282032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.282032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.682032 (E_RNA) where: Base-Base interactions energy: -628.274 where: short stacking energy: -279.330 Base-Backbone interact. energy: -0.080 local terms energy: -297.327321 where: bonds (distance) C4'-P energy: -56.340 bonds (distance) P-C4' energy: -62.016 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -82.106 Dist. restrs. and SS energy: -111.600 (S_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: 260 Temperature: 0.950000 Total energy: -1027.996257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.996257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.596257 (E_RNA) where: Base-Base interactions energy: -636.745 where: short stacking energy: -279.603 Base-Backbone interact. energy: -0.173 local terms energy: -277.678123 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -81.325 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1005.928061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.928061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.928061 (E_RNA) where: Base-Base interactions energy: -610.171 where: short stacking energy: -245.349 Base-Backbone interact. energy: -0.789 local terms energy: -268.969043 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -61.968 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -69.353 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -928.337511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.337511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.137511 (E_RNA) where: Base-Base interactions energy: -538.646 where: short stacking energy: -213.509 Base-Backbone interact. energy: -0.857 local terms energy: -264.634984 where: bonds (distance) C4'-P energy: -59.655 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -38.211 tors. eta vs tors. theta energy: -55.585 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -931.577432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.577432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.777432 (E_RNA) where: Base-Base interactions energy: -529.696 where: short stacking energy: -237.100 Base-Backbone interact. energy: 0.434 local terms energy: -274.515054 where: bonds (distance) C4'-P energy: -53.034 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -69.670 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -874.743850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.743850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.943850 (E_RNA) where: Base-Base interactions energy: -513.304 where: short stacking energy: -205.649 Base-Backbone interact. energy: -0.625 local terms energy: -233.014063 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: -127.800 (S_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: 260 Temperature: 1.200000 Total energy: -885.651550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.651550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.851550 (E_RNA) where: Base-Base interactions energy: -540.008 where: short stacking energy: -218.379 Base-Backbone interact. energy: -1.358 local terms energy: -216.485126 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -57.301 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -746.867365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.867365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.867365 (E_RNA) where: Base-Base interactions energy: -409.849 where: short stacking energy: -179.876 Base-Backbone interact. energy: 2.052 local terms energy: -213.069966 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -52.751 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: -126.000 (S_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: 260 Temperature: 1.300000 Total energy: -737.444253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.444253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.044253 (E_RNA) where: Base-Base interactions energy: -426.200 where: short stacking energy: -175.910 Base-Backbone interact. energy: 0.119 local terms energy: -188.963317 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -41.462 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: -122.400 (S_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: -717.852412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.852412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.252412 (E_RNA) where: Base-Base interactions energy: -417.468 where: short stacking energy: -159.952 Base-Backbone interact. energy: -1.190 local terms energy: -178.594626 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: -120.600 (S_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: 261 Temperature: 0.900000 Total energy: -1041.950987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.950987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.350987 (E_RNA) where: Base-Base interactions energy: -636.487 where: short stacking energy: -283.743 Base-Backbone interact. energy: -1.329 local terms energy: -292.534507 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -67.130 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -88.559 Dist. restrs. and SS energy: -111.600 (S_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: -1025.876602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.876602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.076602 (E_RNA) where: Base-Base interactions energy: -634.874 where: short stacking energy: -268.849 Base-Backbone interact. energy: 0.812 local terms energy: -282.014835 where: bonds (distance) C4'-P energy: -55.560 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -74.087 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1018.496384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.496384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.896384 (E_RNA) where: Base-Base interactions energy: -617.022 where: short stacking energy: -261.827 Base-Backbone interact. energy: -0.366 local terms energy: -271.508471 where: bonds (distance) C4'-P energy: -55.572 bonds (distance) P-C4' energy: -55.255 flat angles C4'-P-C4' energy: -57.699 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -67.413 Dist. restrs. and SS energy: -129.600 (S_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: 261 Temperature: 1.050000 Total energy: -954.913977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.913977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.913977 (E_RNA) where: Base-Base interactions energy: -570.052 where: short stacking energy: -248.738 Base-Backbone interact. energy: 0.051 local terms energy: -258.912525 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -65.067 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -908.642282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.642282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.842282 (E_RNA) where: Base-Base interactions energy: -530.116 where: short stacking energy: -224.089 Base-Backbone interact. energy: -0.035 local terms energy: -250.690806 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -63.091 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -899.709668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.709668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.109668 (E_RNA) where: Base-Base interactions energy: -521.275 where: short stacking energy: -229.325 Base-Backbone interact. energy: -0.840 local terms energy: -247.994902 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -63.152 Dist. restrs. and SS energy: -129.600 (S_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: -874.978227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.978227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.178227 (E_RNA) where: Base-Base interactions energy: -525.982 where: short stacking energy: -211.920 Base-Backbone interact. energy: -0.501 local terms energy: -220.695456 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -58.173 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -764.192628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.192628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.392628 (E_RNA) where: Base-Base interactions energy: -434.824 where: short stacking energy: -177.213 Base-Backbone interact. energy: -1.374 local terms energy: -200.195148 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -759.277241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.277241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.477241 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -186.057 Base-Backbone interact. energy: -0.585 local terms energy: -196.619513 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -686.510715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.510715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.710715 (E_RNA) where: Base-Base interactions energy: -365.354 where: short stacking energy: -138.483 Base-Backbone interact. energy: -1.319 local terms energy: -192.037886 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: -127.800 (S_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: -1034.412139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.412139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.812139 (E_RNA) where: Base-Base interactions energy: -638.127 where: short stacking energy: -276.936 Base-Backbone interact. energy: 0.246 local terms energy: -284.930509 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -63.582 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -78.631 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1032.343748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.343748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.543748 (E_RNA) where: Base-Base interactions energy: -622.055 where: short stacking energy: -274.800 Base-Backbone interact. energy: -0.076 local terms energy: -300.413324 where: bonds (distance) C4'-P energy: -51.836 bonds (distance) P-C4' energy: -63.877 flat angles C4'-P-C4' energy: -59.624 flat angles P-C4'-P energy: -40.530 tors. eta vs tors. theta energy: -84.547 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -997.526883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.526883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.726883 (E_RNA) where: Base-Base interactions energy: -601.164 where: short stacking energy: -249.152 Base-Backbone interact. energy: -1.309 local terms energy: -267.252989 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -59.392 flat angles C4'-P-C4' energy: -56.119 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -64.744 Dist. restrs. and SS energy: -127.800 (S_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: 262 Temperature: 1.050000 Total energy: -939.827689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.827689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.027689 (E_RNA) where: Base-Base interactions energy: -552.111 where: short stacking energy: -243.646 Base-Backbone interact. energy: -0.337 local terms energy: -259.580085 where: bonds (distance) C4'-P energy: -53.384 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -35.807 tors. eta vs tors. theta energy: -65.546 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -936.998478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.998478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.598478 (E_RNA) where: Base-Base interactions energy: -556.847 where: short stacking energy: -236.254 Base-Backbone interact. energy: 1.670 local terms energy: -259.421478 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -59.187 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -919.965963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.965963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.965963 (E_RNA) where: Base-Base interactions energy: -532.950 where: short stacking energy: -222.562 Base-Backbone interact. energy: -1.329 local terms energy: -259.687698 where: bonds (distance) C4'-P energy: -50.066 bonds (distance) P-C4' energy: -57.930 flat angles C4'-P-C4' energy: -52.256 flat angles P-C4'-P energy: -41.736 tors. eta vs tors. theta energy: -57.700 Dist. restrs. and SS energy: -126.000 (S_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: -883.939782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.939782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.339782 (E_RNA) where: Base-Base interactions energy: -513.447 where: short stacking energy: -219.501 Base-Backbone interact. energy: 2.654 local terms energy: -243.547111 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -57.708 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -55.990 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -729.484858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.484858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.284858 (E_RNA) where: Base-Base interactions energy: -403.659 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.462 local terms energy: -201.164015 where: bonds (distance) C4'-P energy: -47.800 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: -124.200 (S_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: 262 Temperature: 1.300000 Total energy: -782.882221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.882221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.882221 (E_RNA) where: Base-Base interactions energy: -454.549 where: short stacking energy: -185.645 Base-Backbone interact. energy: -0.885 local terms energy: -201.448952 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: -126.000 (S_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: 262 Temperature: 1.350000 Total energy: -713.741226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.741226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.941226 (E_RNA) where: Base-Base interactions energy: -401.954 where: short stacking energy: -158.193 Base-Backbone interact. energy: 0.050 local terms energy: -184.036965 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -29.233 Dist. restrs. and SS energy: -127.800 (S_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: -1030.443218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.443218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.843218 (E_RNA) where: Base-Base interactions energy: -634.947 where: short stacking energy: -275.206 Base-Backbone interact. energy: -1.623 local terms energy: -282.273477 where: bonds (distance) C4'-P energy: -58.308 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -60.606 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -77.699 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -1042.578825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.578825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.978825 (E_RNA) where: Base-Base interactions energy: -632.883 where: short stacking energy: -286.334 Base-Backbone interact. energy: -0.043 local terms energy: -298.052300 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -55.976 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -47.637 tors. eta vs tors. theta energy: -86.527 Dist. restrs. and SS energy: -111.600 (S_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: 263 Temperature: 1.000000 Total energy: -1021.109454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.109454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.509454 (E_RNA) where: Base-Base interactions energy: -610.916 where: short stacking energy: -244.972 Base-Backbone interact. energy: 2.511 local terms energy: -283.104944 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -55.131 flat angles P-C4'-P energy: -46.384 tors. eta vs tors. theta energy: -72.089 Dist. restrs. and SS energy: -129.600 (S_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: 263 Temperature: 1.050000 Total energy: -951.076836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.076836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.076836 (E_RNA) where: Base-Base interactions energy: -565.109 where: short stacking energy: -239.992 Base-Backbone interact. energy: 1.802 local terms energy: -261.769834 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -60.592 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -59.816 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -955.934330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.934330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.334330 (E_RNA) where: Base-Base interactions energy: -575.401 where: short stacking energy: -252.303 Base-Backbone interact. energy: -0.304 local terms energy: -250.629136 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -65.851 Dist. restrs. and SS energy: -129.600 (S_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: 263 Temperature: 1.150000 Total energy: -913.697403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.697403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.897403 (E_RNA) where: Base-Base interactions energy: -526.793 where: short stacking energy: -220.130 Base-Backbone interact. energy: -1.528 local terms energy: -257.576498 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -55.793 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -58.508 Dist. restrs. and SS energy: -127.800 (S_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: 263 Temperature: 1.200000 Total energy: -873.305034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.305034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.305034 (E_RNA) where: Base-Base interactions energy: -509.408 where: short stacking energy: -217.572 Base-Backbone interact. energy: -0.332 local terms energy: -237.564664 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -60.508 Dist. restrs. and SS energy: -126.000 (S_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: 263 Temperature: 1.250000 Total energy: -768.294128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.294128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.294128 (E_RNA) where: Base-Base interactions energy: -412.570 where: short stacking energy: -173.308 Base-Backbone interact. energy: -1.303 local terms energy: -228.421084 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -712.657143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.657143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.857143 (E_RNA) where: Base-Base interactions energy: -389.766 where: short stacking energy: -148.274 Base-Backbone interact. energy: -0.489 local terms energy: -194.601536 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -29.466 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -719.998803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.998803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.598803 (E_RNA) where: Base-Base interactions energy: -397.377 where: short stacking energy: -174.044 Base-Backbone interact. energy: 0.295 local terms energy: -200.517562 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1045.436822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.436822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.036822 (E_RNA) where: Base-Base interactions energy: -618.498 where: short stacking energy: -262.015 Base-Backbone interact. energy: 0.110 local terms energy: -313.648449 where: bonds (distance) C4'-P energy: -62.470 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -61.544 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -86.291 Dist. restrs. and SS energy: -113.400 (S_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: -1018.197322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.197322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.397322 (E_RNA) where: Base-Base interactions energy: -623.835 where: short stacking energy: -274.024 Base-Backbone interact. energy: -0.309 local terms energy: -284.253002 where: bonds (distance) C4'-P energy: -54.256 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -83.720 Dist. restrs. and SS energy: -109.800 (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: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1006.248846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.248846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.448846 (E_RNA) where: Base-Base interactions energy: -605.934 where: short stacking energy: -251.199 Base-Backbone interact. energy: -0.564 local terms energy: -271.950724 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -63.920 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -68.215 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -940.951605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.951605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.151605 (E_RNA) where: Base-Base interactions energy: -557.643 where: short stacking energy: -240.408 Base-Backbone interact. energy: -0.522 local terms energy: -254.986603 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -64.946 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -59.940 Dist. restrs. and SS energy: -127.800 (S_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: 264 Temperature: 1.100000 Total energy: -919.171267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.171267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.571267 (E_RNA) where: Base-Base interactions energy: -548.073 where: short stacking energy: -237.704 Base-Backbone interact. energy: -0.245 local terms energy: -241.253598 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -40.869 tors. eta vs tors. theta energy: -56.221 Dist. restrs. and SS energy: -129.600 (S_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: 264 Temperature: 1.150000 Total energy: -902.062566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.062566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.262566 (E_RNA) where: Base-Base interactions energy: -528.846 where: short stacking energy: -213.722 Base-Backbone interact. energy: -1.408 local terms energy: -244.008936 where: bonds (distance) C4'-P energy: -51.551 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -60.460 Dist. restrs. and SS energy: -127.800 (S_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: 264 Temperature: 1.200000 Total energy: -876.687979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.687979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.887979 (E_RNA) where: Base-Base interactions energy: -508.205 where: short stacking energy: -200.289 Base-Backbone interact. energy: -0.207 local terms energy: -240.475968 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -61.858 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -764.429243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.429243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.629243 (E_RNA) where: Base-Base interactions energy: -411.825 where: short stacking energy: -171.359 Base-Backbone interact. energy: -0.330 local terms energy: -224.474350 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -48.911 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: -127.800 (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: 264 Temperature: 1.300000 Total energy: -736.358969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.358969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.358969 (E_RNA) where: Base-Base interactions energy: -391.098 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.235 local terms energy: -219.025895 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -688.540388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.540388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.940388 (E_RNA) where: Base-Base interactions energy: -370.259 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.450 local terms energy: -188.230539 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: -129.600 (S_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: -1041.491781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.491781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.491781 (E_RNA) where: Base-Base interactions energy: -635.169 where: short stacking energy: -269.160 Base-Backbone interact. energy: 0.704 local terms energy: -299.026953 where: bonds (distance) C4'-P energy: -57.013 bonds (distance) P-C4' energy: -51.537 flat angles C4'-P-C4' energy: -63.005 flat angles P-C4'-P energy: -42.894 tors. eta vs tors. theta energy: -84.577 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1033.471852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.471852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.671852 (E_RNA) where: Base-Base interactions energy: -625.643 where: short stacking energy: -258.657 Base-Backbone interact. energy: -0.778 local terms energy: -279.250131 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -56.912 flat angles C4'-P-C4' energy: -59.490 flat angles P-C4'-P energy: -44.671 tors. eta vs tors. theta energy: -67.922 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1022.978203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.978203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.978203 (E_RNA) where: Base-Base interactions energy: -622.030 where: short stacking energy: -283.161 Base-Backbone interact. energy: -0.689 local terms energy: -292.259573 where: bonds (distance) C4'-P energy: -51.152 bonds (distance) P-C4' energy: -51.388 flat angles C4'-P-C4' energy: -66.639 flat angles P-C4'-P energy: -42.646 tors. eta vs tors. theta energy: -80.435 Dist. restrs. and SS energy: -108.000 (S_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: 265 Temperature: 1.050000 Total energy: -933.070130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.070130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.870130 (E_RNA) where: Base-Base interactions energy: -536.245 where: short stacking energy: -238.258 Base-Backbone interact. energy: -0.691 local terms energy: -271.934565 where: bonds (distance) C4'-P energy: -55.100 bonds (distance) P-C4' energy: -54.839 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -67.867 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -905.572123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.572123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.172123 (E_RNA) where: Base-Base interactions energy: -538.601 where: short stacking energy: -227.479 Base-Backbone interact. energy: 3.384 local terms energy: -247.954662 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -60.622 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -57.094 Dist. restrs. and SS energy: -122.400 (S_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: 265 Temperature: 1.150000 Total energy: -890.094463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.094463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.294463 (E_RNA) where: Base-Base interactions energy: -536.161 where: short stacking energy: -221.974 Base-Backbone interact. energy: 1.893 local terms energy: -228.026248 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: -127.800 (S_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: 265 Temperature: 1.200000 Total energy: -864.054355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.054355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.054355 (E_RNA) where: Base-Base interactions energy: -512.451 where: short stacking energy: -213.196 Base-Backbone interact. energy: 1.702 local terms energy: -227.304952 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -56.063 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -768.966401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.966401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.766401 (E_RNA) where: Base-Base interactions energy: -415.311 where: short stacking energy: -171.252 Base-Backbone interact. energy: -1.123 local terms energy: -228.332808 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -721.271541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.271541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.471541 (E_RNA) where: Base-Base interactions energy: -383.983 where: short stacking energy: -161.308 Base-Backbone interact. energy: -0.930 local terms energy: -208.558639 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -48.647 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -727.625337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.625337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.825337 (E_RNA) where: Base-Base interactions energy: -395.610 where: short stacking energy: -176.888 Base-Backbone interact. energy: -0.959 local terms energy: -203.256011 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1040.180620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.180620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.980620 (E_RNA) where: Base-Base interactions energy: -639.826 where: short stacking energy: -279.543 Base-Backbone interact. energy: 0.925 local terms energy: -295.079310 where: bonds (distance) C4'-P energy: -54.200 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -64.809 flat angles P-C4'-P energy: -42.917 tors. eta vs tors. theta energy: -80.475 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1023.364614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.364614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.764614 (E_RNA) where: Base-Base interactions energy: -614.420 where: short stacking energy: -263.740 Base-Backbone interact. energy: 0.979 local terms energy: -280.323858 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -57.715 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -41.831 tors. eta vs tors. theta energy: -70.371 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -997.055125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.055125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.655125 (E_RNA) where: Base-Base interactions energy: -616.289 where: short stacking energy: -272.357 Base-Backbone interact. energy: -0.022 local terms energy: -267.343471 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -78.148 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -964.075091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.075091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.475091 (E_RNA) where: Base-Base interactions energy: -571.780 where: short stacking energy: -254.383 Base-Backbone interact. energy: -0.370 local terms energy: -262.325045 where: bonds (distance) C4'-P energy: -51.589 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -49.383 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -72.638 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -895.153231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.153231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.553231 (E_RNA) where: Base-Base interactions energy: -524.667 where: short stacking energy: -213.883 Base-Backbone interact. energy: 0.658 local terms energy: -241.544489 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -55.560 Dist. restrs. and SS energy: -129.600 (S_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: 266 Temperature: 1.150000 Total energy: -898.257277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.257277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.257277 (E_RNA) where: Base-Base interactions energy: -529.364 where: short stacking energy: -224.762 Base-Backbone interact. energy: -0.996 local terms energy: -241.897559 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: -126.000 (S_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: 266 Temperature: 1.200000 Total energy: -861.461967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.461967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.461967 (E_RNA) where: Base-Base interactions energy: -501.250 where: short stacking energy: -205.330 Base-Backbone interact. energy: -1.765 local terms energy: -232.447266 where: bonds (distance) C4'-P energy: -52.572 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -782.672095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.672095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.072095 (E_RNA) where: Base-Base interactions energy: -431.037 where: short stacking energy: -173.517 Base-Backbone interact. energy: -0.491 local terms energy: -221.544249 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -724.744459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.744459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.344459 (E_RNA) where: Base-Base interactions energy: -402.668 where: short stacking energy: -165.737 Base-Backbone interact. energy: -1.363 local terms energy: -198.313021 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: -122.400 (S_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: 266 Temperature: 1.350000 Total energy: -697.412136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.412136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.212136 (E_RNA) where: Base-Base interactions energy: -379.456 where: short stacking energy: -163.863 Base-Backbone interact. energy: 0.652 local terms energy: -194.408200 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -29.047 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1042.937126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.937126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.337126 (E_RNA) where: Base-Base interactions energy: -623.793 where: short stacking energy: -279.195 Base-Backbone interact. energy: -0.776 local terms energy: -306.768630 where: bonds (distance) C4'-P energy: -57.442 bonds (distance) P-C4' energy: -59.364 flat angles C4'-P-C4' energy: -61.782 flat angles P-C4'-P energy: -45.727 tors. eta vs tors. theta energy: -82.453 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1031.512622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.512622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.712622 (E_RNA) where: Base-Base interactions energy: -631.509 where: short stacking energy: -255.598 Base-Backbone interact. energy: -0.989 local terms energy: -271.214826 where: bonds (distance) C4'-P energy: -57.005 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -56.208 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -76.203 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -991.545303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.545303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.745303 (E_RNA) where: Base-Base interactions energy: -595.442 where: short stacking energy: -271.525 Base-Backbone interact. energy: -0.154 local terms energy: -286.148958 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -55.643 flat angles C4'-P-C4' energy: -61.829 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -82.618 Dist. restrs. and SS energy: -109.800 (S_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: -976.393713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.393713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.593713 (E_RNA) where: Base-Base interactions energy: -555.543 where: short stacking energy: -252.443 Base-Backbone interact. energy: -1.106 local terms energy: -291.945186 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -63.311 flat angles P-C4'-P energy: -38.766 tors. eta vs tors. theta energy: -76.790 Dist. restrs. and SS energy: -127.800 (S_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: 267 Temperature: 1.100000 Total energy: -904.633036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.633036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.833036 (E_RNA) where: Base-Base interactions energy: -542.427 where: short stacking energy: -228.094 Base-Backbone interact. energy: 3.969 local terms energy: -238.375912 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -49.675 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -60.205 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -934.123771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.123771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.123771 (E_RNA) where: Base-Base interactions energy: -547.365 where: short stacking energy: -230.088 Base-Backbone interact. energy: -0.563 local terms energy: -260.195787 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -62.849 Dist. restrs. and SS energy: -126.000 (S_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: 267 Temperature: 1.200000 Total energy: -873.905453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.905453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.105453 (E_RNA) where: Base-Base interactions energy: -515.168 where: short stacking energy: -216.571 Base-Backbone interact. energy: -0.516 local terms energy: -230.421373 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -57.844 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -785.969259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.969259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.169259 (E_RNA) where: Base-Base interactions energy: -453.164 where: short stacking energy: -192.290 Base-Backbone interact. energy: -1.929 local terms energy: -203.075900 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: -127.800 (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: 267 Temperature: 1.300000 Total energy: -747.579089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.579089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.379089 (E_RNA) where: Base-Base interactions energy: -407.664 where: short stacking energy: -171.989 Base-Backbone interact. energy: -1.673 local terms energy: -214.042190 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: -124.200 (S_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: 267 Temperature: 1.350000 Total energy: -726.692581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.692581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.092581 (E_RNA) where: Base-Base interactions energy: -398.825 where: short stacking energy: -154.565 Base-Backbone interact. energy: 1.827 local terms energy: -200.094272 where: bonds (distance) C4'-P energy: -51.891 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1049.422075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.422075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.422075 (E_RNA) where: Base-Base interactions energy: -636.925 where: short stacking energy: -281.681 Base-Backbone interact. energy: -0.403 local terms energy: -304.093832 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -58.076 flat angles C4'-P-C4' energy: -65.159 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -82.429 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1022.795623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.795623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.195623 (E_RNA) where: Base-Base interactions energy: -617.110 where: short stacking energy: -258.370 Base-Backbone interact. energy: -1.127 local terms energy: -274.959078 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -72.615 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -963.688623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.688623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.088623 (E_RNA) where: Base-Base interactions energy: -542.331 where: short stacking energy: -234.749 Base-Backbone interact. energy: -1.036 local terms energy: -290.721948 where: bonds (distance) C4'-P energy: -57.207 bonds (distance) P-C4' energy: -59.719 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -74.081 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -968.013064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.013064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.213064 (E_RNA) where: Base-Base interactions energy: -586.141 where: short stacking energy: -257.662 Base-Backbone interact. energy: -0.241 local terms energy: -271.830260 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -82.273 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -921.892871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.892871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.892871 (E_RNA) where: Base-Base interactions energy: -536.473 where: short stacking energy: -233.589 Base-Backbone interact. energy: 2.375 local terms energy: -261.794841 where: bonds (distance) C4'-P energy: -53.908 bonds (distance) P-C4' energy: -56.475 flat angles C4'-P-C4' energy: -57.026 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -62.723 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -894.049902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.049902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.249902 (E_RNA) where: Base-Base interactions energy: -528.616 where: short stacking energy: -222.151 Base-Backbone interact. energy: 0.196 local terms energy: -237.829521 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -37.455 tors. eta vs tors. theta energy: -57.961 Dist. restrs. and SS energy: -127.800 (S_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: 268 Temperature: 1.200000 Total energy: -872.305496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.305496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.305496 (E_RNA) where: Base-Base interactions energy: -513.459 where: short stacking energy: -213.943 Base-Backbone interact. energy: -0.455 local terms energy: -232.391674 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: -126.000 (S_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: 268 Temperature: 1.250000 Total energy: -766.230760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.230760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.030760 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -179.239 Base-Backbone interact. energy: -1.400 local terms energy: -220.712928 where: bonds (distance) C4'-P energy: -54.083 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: -124.200 (S_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: 268 Temperature: 1.300000 Total energy: -732.108104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.108104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.908104 (E_RNA) where: Base-Base interactions energy: -423.237 where: short stacking energy: -181.792 Base-Backbone interact. energy: -1.130 local terms energy: -183.541276 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -698.522226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.522226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.922226 (E_RNA) where: Base-Base interactions energy: -386.443 where: short stacking energy: -166.498 Base-Backbone interact. energy: -1.223 local terms energy: -190.256026 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1030.349637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.349637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.549637 (E_RNA) where: Base-Base interactions energy: -619.594 where: short stacking energy: -287.558 Base-Backbone interact. energy: -0.339 local terms energy: -300.616891 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -55.492 flat angles C4'-P-C4' energy: -65.970 flat angles P-C4'-P energy: -43.305 tors. eta vs tors. theta energy: -85.788 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -979.909305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.909305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.109305 (E_RNA) where: Base-Base interactions energy: -583.412 where: short stacking energy: -249.806 Base-Backbone interact. energy: -4.006 local terms energy: -264.691433 where: bonds (distance) C4'-P energy: -55.360 bonds (distance) P-C4' energy: -43.142 flat angles C4'-P-C4' energy: -57.192 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -71.382 Dist. restrs. and SS energy: -127.800 (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: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1008.238352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.238352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.438352 (E_RNA) where: Base-Base interactions energy: -620.139 where: short stacking energy: -250.756 Base-Backbone interact. energy: 3.044 local terms energy: -263.343785 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -59.655 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -64.876 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -974.572495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.572495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.972495 (E_RNA) where: Base-Base interactions energy: -586.150 where: short stacking energy: -242.357 Base-Backbone interact. energy: -0.856 local terms energy: -275.967195 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -51.990 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -80.116 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -917.647712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.647712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.647712 (E_RNA) where: Base-Base interactions energy: -543.452 where: short stacking energy: -234.772 Base-Backbone interact. energy: -0.237 local terms energy: -247.958640 where: bonds (distance) C4'-P energy: -46.806 bonds (distance) P-C4' energy: -56.228 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -57.765 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -905.280763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.280763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.680763 (E_RNA) where: Base-Base interactions energy: -534.110 where: short stacking energy: -225.958 Base-Backbone interact. energy: 0.377 local terms energy: -241.947926 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -59.533 Dist. restrs. and SS energy: -129.600 (S_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: 269 Temperature: 1.200000 Total energy: -891.567333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.567333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.767334 (E_RNA) where: Base-Base interactions energy: -532.008 where: short stacking energy: -212.045 Base-Backbone interact. energy: 1.091 local terms energy: -232.850796 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -58.685 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -757.328722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.328722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.328722 (E_RNA) where: Base-Base interactions energy: -420.273 where: short stacking energy: -185.555 Base-Backbone interact. energy: -0.586 local terms energy: -210.469204 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: -126.000 (S_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: 269 Temperature: 1.300000 Total energy: -755.156418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.156418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.356418 (E_RNA) where: Base-Base interactions energy: -427.101 where: short stacking energy: -174.699 Base-Backbone interact. energy: 1.479 local terms energy: -201.734251 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -699.627027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.627027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.627027 (E_RNA) where: Base-Base interactions energy: -385.720 where: short stacking energy: -147.234 Base-Backbone interact. energy: -2.042 local terms energy: -194.864511 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -55.532 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1059.128189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.128189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.528189 (E_RNA) where: Base-Base interactions energy: -646.199 where: short stacking energy: -296.616 Base-Backbone interact. energy: -0.438 local terms energy: -300.891032 where: bonds (distance) C4'-P energy: -54.561 bonds (distance) P-C4' energy: -49.373 flat angles C4'-P-C4' energy: -61.396 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -89.675 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1006.365921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.365921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.965921 (E_RNA) where: Base-Base interactions energy: -596.384 where: short stacking energy: -273.976 Base-Backbone interact. energy: -1.580 local terms energy: -286.002199 where: bonds (distance) C4'-P energy: -52.312 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -76.810 Dist. restrs. and SS energy: -122.400 (S_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: 270 Temperature: 1.000000 Total energy: -1002.193381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.193381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.393381 (E_RNA) where: Base-Base interactions energy: -606.991 where: short stacking energy: -250.761 Base-Backbone interact. energy: 0.985 local terms energy: -268.386935 where: bonds (distance) C4'-P energy: -55.813 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -58.523 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -67.759 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -968.734165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.734165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.934165 (E_RNA) where: Base-Base interactions energy: -579.588 where: short stacking energy: -248.358 Base-Backbone interact. energy: 1.519 local terms energy: -280.865290 where: bonds (distance) C4'-P energy: -51.796 bonds (distance) P-C4' energy: -56.449 flat angles C4'-P-C4' energy: -61.405 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -70.388 Dist. restrs. and SS energy: -109.800 (S_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: 270 Temperature: 1.100000 Total energy: -918.091064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.091064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.291064 (E_RNA) where: Base-Base interactions energy: -554.777 where: short stacking energy: -227.299 Base-Backbone interact. energy: -0.011 local terms energy: -235.503097 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -54.834 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -888.216394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.216394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.416394 (E_RNA) where: Base-Base interactions energy: -518.823 where: short stacking energy: -232.954 Base-Backbone interact. energy: -0.017 local terms energy: -241.576926 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -57.922 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -60.928 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -896.912826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.912826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.112826 (E_RNA) where: Base-Base interactions energy: -524.163 where: short stacking energy: -219.171 Base-Backbone interact. energy: -0.023 local terms energy: -244.927531 where: bonds (distance) C4'-P energy: -54.260 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -773.943977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.943977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.143977 (E_RNA) where: Base-Base interactions energy: -439.760 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.512 local terms energy: -214.871801 where: bonds (distance) C4'-P energy: -39.834 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -746.132730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.132730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.332730 (E_RNA) where: Base-Base interactions energy: -431.545 where: short stacking energy: -174.941 Base-Backbone interact. energy: -1.008 local terms energy: -185.779506 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -679.123934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.123934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.123934 (E_RNA) where: Base-Base interactions energy: -366.860 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.417 local terms energy: -185.847551 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1038.537386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.537386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.137386 (E_RNA) where: Base-Base interactions energy: -631.185 where: short stacking energy: -282.647 Base-Backbone interact. energy: -1.361 local terms energy: -292.591550 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -61.188 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -82.958 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1005.665859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.665859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.065859 (E_RNA) where: Base-Base interactions energy: -610.296 where: short stacking energy: -264.989 Base-Backbone interact. energy: 0.398 local terms energy: -266.167752 where: bonds (distance) C4'-P energy: -57.032 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -72.727 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -957.263307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.263307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.663307 (E_RNA) where: Base-Base interactions energy: -544.329 where: short stacking energy: -249.177 Base-Backbone interact. energy: 0.663 local terms energy: -283.996832 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -58.756 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -72.991 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -952.423649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.423649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.623649 (E_RNA) where: Base-Base interactions energy: -566.798 where: short stacking energy: -247.767 Base-Backbone interact. energy: 0.311 local terms energy: -258.136348 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -68.389 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -929.136315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.136315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.736315 (E_RNA) where: Base-Base interactions energy: -572.559 where: short stacking energy: -239.354 Base-Backbone interact. energy: -0.776 local terms energy: -242.401381 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -60.823 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -63.034 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -881.878288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.878288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.678288 (E_RNA) where: Base-Base interactions energy: -513.442 where: short stacking energy: -207.919 Base-Backbone interact. energy: 1.619 local terms energy: -245.855659 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -59.331 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -900.426567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.426567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.626567 (E_RNA) where: Base-Base interactions energy: -526.956 where: short stacking energy: -216.212 Base-Backbone interact. energy: -0.453 local terms energy: -245.217475 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -59.249 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -764.002018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.002018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.402018 (E_RNA) where: Base-Base interactions energy: -419.041 where: short stacking energy: -188.887 Base-Backbone interact. energy: 0.906 local terms energy: -216.266431 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: -129.600 (S_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: 271 Temperature: 1.300000 Total energy: -767.719922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.719922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.919922 (E_RNA) where: Base-Base interactions energy: -438.207 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.631 local terms energy: -201.081232 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -703.874784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.874784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.874784 (E_RNA) where: Base-Base interactions energy: -379.700 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.697 local terms energy: -197.477360 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -52.418 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: -126.000 (S_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: 272 Temperature: 0.900000 Total energy: -1051.683394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.683394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.683394 (E_RNA) where: Base-Base interactions energy: -640.989 where: short stacking energy: -289.022 Base-Backbone interact. energy: -0.278 local terms energy: -302.416373 where: bonds (distance) C4'-P energy: -49.256 bonds (distance) P-C4' energy: -63.080 flat angles C4'-P-C4' energy: -61.803 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -82.280 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1028.868453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.868453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.268453 (E_RNA) where: Base-Base interactions energy: -614.325 where: short stacking energy: -261.823 Base-Backbone interact. energy: -1.169 local terms energy: -283.773951 where: bonds (distance) C4'-P energy: -53.861 bonds (distance) P-C4' energy: -62.476 flat angles C4'-P-C4' energy: -60.801 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -68.485 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -965.472806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.472806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.872806 (E_RNA) where: Base-Base interactions energy: -556.743 where: short stacking energy: -241.270 Base-Backbone interact. energy: -0.062 local terms energy: -279.067810 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -53.860 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -72.688 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -948.049821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.049821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.049821 (E_RNA) where: Base-Base interactions energy: -546.836 where: short stacking energy: -230.788 Base-Backbone interact. energy: 0.611 local terms energy: -275.824671 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -60.902 flat angles P-C4'-P energy: -43.679 tors. eta vs tors. theta energy: -64.262 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -954.183238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.183238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.583238 (E_RNA) where: Base-Base interactions energy: -577.225 where: short stacking energy: -255.986 Base-Backbone interact. energy: -0.697 local terms energy: -264.662021 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -60.309 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -81.559 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -908.640780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.640780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.040780 (E_RNA) where: Base-Base interactions energy: -530.305 where: short stacking energy: -219.912 Base-Backbone interact. energy: -1.297 local terms energy: -247.438953 where: bonds (distance) C4'-P energy: -56.435 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -60.483 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -865.339643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.339643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.939643 (E_RNA) where: Base-Base interactions energy: -510.424 where: short stacking energy: -200.466 Base-Backbone interact. energy: -0.676 local terms energy: -231.840073 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -48.082 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: -122.400 (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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -744.733739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.733739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.133739 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -181.103 Base-Backbone interact. energy: 0.619 local terms energy: -205.782917 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -51.101 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -722.555294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.555294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.955294 (E_RNA) where: Base-Base interactions energy: -399.210 where: short stacking energy: -168.267 Base-Backbone interact. energy: -1.067 local terms energy: -192.678586 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: -129.600 (S_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: 272 Temperature: 1.350000 Total energy: -723.969088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.969088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.169088 (E_RNA) where: Base-Base interactions energy: -394.671 where: short stacking energy: -138.560 Base-Backbone interact. energy: 0.821 local terms energy: -202.319344 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: -127.800 (S_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: 273 Temperature: 0.900000 Total energy: -1049.396462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.396462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.196462 (E_RNA) where: Base-Base interactions energy: -650.538 where: short stacking energy: -285.609 Base-Backbone interact. energy: -0.466 local terms energy: -292.193040 where: bonds (distance) C4'-P energy: -57.408 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -59.140 flat angles P-C4'-P energy: -45.241 tors. eta vs tors. theta energy: -75.660 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1022.031446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.031446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.431446 (E_RNA) where: Base-Base interactions energy: -610.302 where: short stacking energy: -254.903 Base-Backbone interact. energy: -1.931 local terms energy: -280.198699 where: bonds (distance) C4'-P energy: -55.316 bonds (distance) P-C4' energy: -53.713 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -40.347 tors. eta vs tors. theta energy: -69.489 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -962.877782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.877782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.877782 (E_RNA) where: Base-Base interactions energy: -562.159 where: short stacking energy: -245.419 Base-Backbone interact. energy: -0.650 local terms energy: -274.068152 where: bonds (distance) C4'-P energy: -60.199 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -58.840 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -63.029 Dist. restrs. and SS energy: -126.000 (S_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: 273 Temperature: 1.050000 Total energy: -944.640419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.640419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.840419 (E_RNA) where: Base-Base interactions energy: -550.799 where: short stacking energy: -248.944 Base-Backbone interact. energy: -0.070 local terms energy: -265.970655 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -69.811 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -967.384446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.384446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.384446 (E_RNA) where: Base-Base interactions energy: -588.602 where: short stacking energy: -265.498 Base-Backbone interact. energy: -0.383 local terms energy: -270.399775 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -77.941 Dist. restrs. and SS energy: -108.000 (S_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: 273 Temperature: 1.150000 Total energy: -894.136857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.136857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.936857 (E_RNA) where: Base-Base interactions energy: -532.177 where: short stacking energy: -218.220 Base-Backbone interact. energy: -0.761 local terms energy: -236.998676 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -56.474 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -877.840287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.840287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.040287 (E_RNA) where: Base-Base interactions energy: -503.574 where: short stacking energy: -216.071 Base-Backbone interact. energy: -0.262 local terms energy: -246.205087 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -62.068 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -751.454698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.454698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.454698 (E_RNA) where: Base-Base interactions energy: -433.163 where: short stacking energy: -189.010 Base-Backbone interact. energy: -0.862 local terms energy: -191.428900 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -52.815 Dist. restrs. and SS energy: -126.000 (S_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: 273 Temperature: 1.300000 Total energy: -747.491584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.491584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.691584 (E_RNA) where: Base-Base interactions energy: -405.949 where: short stacking energy: -163.242 Base-Backbone interact. energy: 0.208 local terms energy: -213.950071 where: bonds (distance) C4'-P energy: -49.573 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -741.208029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.208029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.408029 (E_RNA) where: Base-Base interactions energy: -447.360 where: short stacking energy: -173.414 Base-Backbone interact. energy: 3.550 local terms energy: -169.598354 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: -127.800 (S_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: 274 Temperature: 0.900000 Total energy: -1026.390035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.390035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.790035 (E_RNA) where: Base-Base interactions energy: -622.577 where: short stacking energy: -283.678 Base-Backbone interact. energy: -0.382 local terms energy: -291.831021 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -80.799 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1009.666575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.666575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.066575 (E_RNA) where: Base-Base interactions energy: -606.286 where: short stacking energy: -253.180 Base-Backbone interact. energy: -1.289 local terms energy: -272.492187 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -62.431 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -69.039 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -977.783015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.783015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.783015 (E_RNA) where: Base-Base interactions energy: -581.848 where: short stacking energy: -246.214 Base-Backbone interact. energy: -0.353 local terms energy: -269.582532 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -41.697 tors. eta vs tors. theta energy: -71.772 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -944.999114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.999114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.199114 (E_RNA) where: Base-Base interactions energy: -556.506 where: short stacking energy: -243.443 Base-Backbone interact. energy: -0.662 local terms energy: -260.031363 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -69.046 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -946.763258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.763258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.963258 (E_RNA) where: Base-Base interactions energy: -581.971 where: short stacking energy: -240.945 Base-Backbone interact. energy: -0.587 local terms energy: -254.405328 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -59.944 flat angles C4'-P-C4' energy: -47.821 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -68.133 Dist. restrs. and SS energy: -109.800 (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: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -906.480223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.480223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.680223 (E_RNA) where: Base-Base interactions energy: -534.164 where: short stacking energy: -212.126 Base-Backbone interact. energy: -0.175 local terms energy: -244.341045 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -42.043 tors. eta vs tors. theta energy: -58.366 Dist. restrs. and SS energy: -127.800 (S_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: 274 Temperature: 1.200000 Total energy: -882.929785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.929785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.929785 (E_RNA) where: Base-Base interactions energy: -543.948 where: short stacking energy: -218.074 Base-Backbone interact. energy: 0.921 local terms energy: -213.902784 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -60.289 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -63.669 Dist. restrs. and SS energy: -126.000 (S_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: 274 Temperature: 1.250000 Total energy: -768.812066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.812066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.012066 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -186.943 Base-Backbone interact. energy: -0.657 local terms energy: -211.898321 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: -127.800 (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: 274 Temperature: 1.300000 Total energy: -771.208582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.208582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.808582 (E_RNA) where: Base-Base interactions energy: -459.170 where: short stacking energy: -179.778 Base-Backbone interact. energy: 0.339 local terms energy: -189.976915 where: bonds (distance) C4'-P energy: -41.462 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -710.207380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.207380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.207380 (E_RNA) where: Base-Base interactions energy: -367.769 where: short stacking energy: -147.181 Base-Backbone interact. energy: -1.654 local terms energy: -214.783960 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: -126.000 (S_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: 275 Temperature: 0.900000 Total energy: -1020.930523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.930523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.930523 (E_RNA) where: Base-Base interactions energy: -624.411 where: short stacking energy: -266.124 Base-Backbone interact. energy: -1.070 local terms energy: -287.449106 where: bonds (distance) C4'-P energy: -58.163 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -60.150 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -80.146 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1036.039227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.039227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.239227 (E_RNA) where: Base-Base interactions energy: -620.876 where: short stacking energy: -260.080 Base-Backbone interact. energy: -0.602 local terms energy: -286.761522 where: bonds (distance) C4'-P energy: -55.858 bonds (distance) P-C4' energy: -61.387 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -41.851 tors. eta vs tors. theta energy: -72.691 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -962.974448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.974448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.374448 (E_RNA) where: Base-Base interactions energy: -581.764 where: short stacking energy: -259.476 Base-Backbone interact. energy: -0.768 local terms energy: -250.842827 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -59.470 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -65.701 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -971.716567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.716567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.916567 (E_RNA) where: Base-Base interactions energy: -575.588 where: short stacking energy: -259.062 Base-Backbone interact. energy: -0.529 local terms energy: -267.799249 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -54.596 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -72.005 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -947.152314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.152314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.152314 (E_RNA) where: Base-Base interactions energy: -569.133 where: short stacking energy: -247.293 Base-Backbone interact. energy: -0.610 local terms energy: -269.409738 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -60.296 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -79.112 Dist. restrs. and SS energy: -108.000 (S_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: 275 Temperature: 1.150000 Total energy: -929.597358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.597358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.997358 (E_RNA) where: Base-Base interactions energy: -546.260 where: short stacking energy: -235.972 Base-Backbone interact. energy: -0.978 local terms energy: -252.759165 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -57.206 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: -129.600 (S_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: 275 Temperature: 1.200000 Total energy: -899.681284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.681284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.481284 (E_RNA) where: Base-Base interactions energy: -555.683 where: short stacking energy: -231.556 Base-Backbone interact. energy: 0.375 local terms energy: -220.173786 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -73.069 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -767.648415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.648415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.848415 (E_RNA) where: Base-Base interactions energy: -423.880 where: short stacking energy: -173.019 Base-Backbone interact. energy: -0.957 local terms energy: -215.010978 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: -127.800 (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: 275 Temperature: 1.300000 Total energy: -727.193720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.193720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.393720 (E_RNA) where: Base-Base interactions energy: -413.081 where: short stacking energy: -154.049 Base-Backbone interact. energy: 1.015 local terms energy: -187.328499 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -721.993481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.993481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.193481 (E_RNA) where: Base-Base interactions energy: -408.360 where: short stacking energy: -172.565 Base-Backbone interact. energy: -2.735 local terms energy: -192.098243 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -48.288 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1040.499470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.499470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.699470 (E_RNA) where: Base-Base interactions energy: -628.548 where: short stacking energy: -269.299 Base-Backbone interact. energy: -1.360 local terms energy: -282.791810 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -60.753 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -75.358 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -994.259085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.259085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.659085 (E_RNA) where: Base-Base interactions energy: -585.008 where: short stacking energy: -264.048 Base-Backbone interact. energy: 0.317 local terms energy: -297.967375 where: bonds (distance) C4'-P energy: -56.665 bonds (distance) P-C4' energy: -56.991 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -47.558 tors. eta vs tors. theta energy: -74.400 Dist. restrs. and SS energy: -111.600 (S_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: 276 Temperature: 1.000000 Total energy: -987.093312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.093312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.893312 (E_RNA) where: Base-Base interactions energy: -580.953 where: short stacking energy: -275.462 Base-Backbone interact. energy: -0.427 local terms energy: -281.513605 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -42.465 tors. eta vs tors. theta energy: -79.806 Dist. restrs. and SS energy: -124.200 (S_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: 276 Temperature: 1.050000 Total energy: -955.613929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.613929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.013929 (E_RNA) where: Base-Base interactions energy: -564.920 where: short stacking energy: -250.409 Base-Backbone interact. energy: 0.656 local terms energy: -261.750587 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -62.357 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -73.030 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -968.242589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.242589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.242589 (E_RNA) where: Base-Base interactions energy: -582.136 where: short stacking energy: -253.983 Base-Backbone interact. energy: -1.365 local terms energy: -276.741611 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -63.592 flat angles C4'-P-C4' energy: -63.421 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -75.967 Dist. restrs. and SS energy: -108.000 (S_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: 276 Temperature: 1.150000 Total energy: -885.003096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.003096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.803096 (E_RNA) where: Base-Base interactions energy: -506.853 where: short stacking energy: -220.194 Base-Backbone interact. energy: -0.891 local terms energy: -253.059529 where: bonds (distance) C4'-P energy: -49.835 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -59.615 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -58.688 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -879.860371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.860371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.660371 (E_RNA) where: Base-Base interactions energy: -522.623 where: short stacking energy: -208.954 Base-Backbone interact. energy: -1.028 local terms energy: -232.008801 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -49.927 flat angles P-C4'-P energy: -39.712 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -762.865478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.865478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.265478 (E_RNA) where: Base-Base interactions energy: -400.094 where: short stacking energy: -159.942 Base-Backbone interact. energy: -1.271 local terms energy: -231.901112 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -54.237 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -43.888 Dist. restrs. and SS energy: -129.600 (S_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: 276 Temperature: 1.300000 Total energy: -741.052780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.052780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.052780 (E_RNA) where: Base-Base interactions energy: -400.289 where: short stacking energy: -162.590 Base-Backbone interact. energy: 1.429 local terms energy: -216.192848 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: -126.000 (S_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: 276 Temperature: 1.350000 Total energy: -703.247340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.247340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.447340 (E_RNA) where: Base-Base interactions energy: -387.650 where: short stacking energy: -144.928 Base-Backbone interact. energy: -0.598 local terms energy: -187.199114 where: bonds (distance) C4'-P energy: -32.424 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1034.973168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.973168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.173168 (E_RNA) where: Base-Base interactions energy: -629.261 where: short stacking energy: -259.932 Base-Backbone interact. energy: -1.081 local terms energy: -276.831830 where: bonds (distance) C4'-P energy: -53.275 bonds (distance) P-C4' energy: -57.179 flat angles C4'-P-C4' energy: -57.798 flat angles P-C4'-P energy: -38.456 tors. eta vs tors. theta energy: -70.123 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1011.625521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.625521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.225521 (E_RNA) where: Base-Base interactions energy: -618.843 where: short stacking energy: -274.843 Base-Backbone interact. energy: -2.129 local terms energy: -277.252873 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -81.809 Dist. restrs. and SS energy: -113.400 (S_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: 277 Temperature: 1.000000 Total energy: -987.235121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.235121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.235121 (E_RNA) where: Base-Base interactions energy: -577.567 where: short stacking energy: -255.183 Base-Backbone interact. energy: -0.501 local terms energy: -283.166856 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -61.305 flat angles P-C4'-P energy: -41.810 tors. eta vs tors. theta energy: -79.413 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -969.852030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.852030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.052030 (E_RNA) where: Base-Base interactions energy: -593.207 where: short stacking energy: -264.168 Base-Backbone interact. energy: 1.572 local terms energy: -268.416848 where: bonds (distance) C4'-P energy: -50.866 bonds (distance) P-C4' energy: -50.638 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -37.680 tors. eta vs tors. theta energy: -69.061 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -920.797218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.797218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.197218 (E_RNA) where: Base-Base interactions energy: -532.834 where: short stacking energy: -223.296 Base-Backbone interact. energy: -0.503 local terms energy: -257.860101 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -63.607 Dist. restrs. and SS energy: -129.600 (S_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: 277 Temperature: 1.150000 Total energy: -930.245717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.245717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.645717 (E_RNA) where: Base-Base interactions energy: -545.582 where: short stacking energy: -230.186 Base-Backbone interact. energy: -0.496 local terms energy: -254.567479 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -66.249 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -868.677433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.677433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.077433 (E_RNA) where: Base-Base interactions energy: -519.273 where: short stacking energy: -220.732 Base-Backbone interact. energy: -0.206 local terms energy: -219.598429 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -47.637 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -56.547 Dist. restrs. and SS energy: -129.600 (S_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: 277 Temperature: 1.250000 Total energy: -751.586470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.586470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.786470 (E_RNA) where: Base-Base interactions energy: -394.671 where: short stacking energy: -166.065 Base-Backbone interact. energy: -1.532 local terms energy: -227.583938 where: bonds (distance) C4'-P energy: -59.502 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -742.500273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.500273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.700273 (E_RNA) where: Base-Base interactions energy: -422.027 where: short stacking energy: -153.324 Base-Backbone interact. energy: -1.511 local terms energy: -191.162840 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -700.045805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.045805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.645805 (E_RNA) where: Base-Base interactions energy: -392.085 where: short stacking energy: -166.682 Base-Backbone interact. energy: 2.230 local terms energy: -187.790020 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1040.851049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.851049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.851049 (E_RNA) where: Base-Base interactions energy: -632.124 where: short stacking energy: -283.320 Base-Backbone interact. energy: -0.713 local terms energy: -300.014059 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -59.414 flat angles C4'-P-C4' energy: -62.681 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -81.220 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1025.962866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.962866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.362866 (E_RNA) where: Base-Base interactions energy: -621.886 where: short stacking energy: -239.835 Base-Backbone interact. energy: 0.868 local terms energy: -275.345697 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -49.531 flat angles C4'-P-C4' energy: -65.380 flat angles P-C4'-P energy: -42.455 tors. eta vs tors. theta energy: -71.780 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -972.456066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.456066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.856066 (E_RNA) where: Base-Base interactions energy: -555.713 where: short stacking energy: -248.402 Base-Backbone interact. energy: -0.591 local terms energy: -286.552624 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -64.422 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -74.220 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -967.490220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.490220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.690220 (E_RNA) where: Base-Base interactions energy: -591.901 where: short stacking energy: -254.055 Base-Backbone interact. energy: -0.305 local terms energy: -265.484436 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -57.617 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -72.770 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -936.115177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.115177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.315177 (E_RNA) where: Base-Base interactions energy: -551.893 where: short stacking energy: -248.698 Base-Backbone interact. energy: 1.292 local terms energy: -257.714013 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -52.846 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -65.067 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -882.732584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.732584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.732584 (E_RNA) where: Base-Base interactions energy: -508.000 where: short stacking energy: -224.458 Base-Backbone interact. energy: 2.697 local terms energy: -251.430131 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -60.298 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -858.627071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.627071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.227071 (E_RNA) where: Base-Base interactions energy: -500.638 where: short stacking energy: -194.205 Base-Backbone interact. energy: -0.447 local terms energy: -235.141852 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -56.229 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: -122.400 (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: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -734.628250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.628250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.628250 (E_RNA) where: Base-Base interactions energy: -410.769 where: short stacking energy: -166.313 Base-Backbone interact. energy: -1.489 local terms energy: -196.370575 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: -126.000 (S_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: 278 Temperature: 1.300000 Total energy: -751.338668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.338668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.338668 (E_RNA) where: Base-Base interactions energy: -429.172 where: short stacking energy: -184.270 Base-Backbone interact. energy: 2.233 local terms energy: -198.399169 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -57.307 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: -126.000 (S_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: 278 Temperature: 1.350000 Total energy: -698.774387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.774387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.574387 (E_RNA) where: Base-Base interactions energy: -393.235 where: short stacking energy: -168.821 Base-Backbone interact. energy: 2.072 local terms energy: -183.410931 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1018.391722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.391722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.791722 (E_RNA) where: Base-Base interactions energy: -634.047 where: short stacking energy: -281.771 Base-Backbone interact. energy: 0.132 local terms energy: -272.876721 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -56.236 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -78.449 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1022.730196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.730196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.930196 (E_RNA) where: Base-Base interactions energy: -624.069 where: short stacking energy: -260.328 Base-Backbone interact. energy: -1.612 local terms energy: -269.249813 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -60.505 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -68.400 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -971.898372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.898372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.898372 (E_RNA) where: Base-Base interactions energy: -590.526 where: short stacking energy: -269.356 Base-Backbone interact. energy: 0.553 local terms energy: -255.924829 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -74.509 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -978.606960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.606960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.806960 (E_RNA) where: Base-Base interactions energy: -603.172 where: short stacking energy: -276.092 Base-Backbone interact. energy: -0.540 local terms energy: -265.094426 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -73.583 Dist. restrs. and SS energy: -109.800 (S_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: 279 Temperature: 1.100000 Total energy: -918.905892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.905892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.705892 (E_RNA) where: Base-Base interactions energy: -530.053 where: short stacking energy: -235.084 Base-Backbone interact. energy: -0.418 local terms energy: -264.235755 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -43.916 tors. eta vs tors. theta energy: -59.928 Dist. restrs. and SS energy: -124.200 (S_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: 279 Temperature: 1.150000 Total energy: -903.509344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.509344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.709344 (E_RNA) where: Base-Base interactions energy: -525.065 where: short stacking energy: -227.212 Base-Backbone interact. energy: -0.371 local terms energy: -250.273154 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -62.563 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -852.617875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.617875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.217875 (E_RNA) where: Base-Base interactions energy: -506.541 where: short stacking energy: -214.420 Base-Backbone interact. energy: 1.313 local terms energy: -224.989879 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: -122.400 (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: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -765.646375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.646375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.846375 (E_RNA) where: Base-Base interactions energy: -419.627 where: short stacking energy: -185.358 Base-Backbone interact. energy: 0.299 local terms energy: -227.518799 where: bonds (distance) C4'-P energy: -54.510 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -734.056158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.056158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.456158 (E_RNA) where: Base-Base interactions energy: -403.744 where: short stacking energy: -173.421 Base-Backbone interact. energy: -0.258 local terms energy: -200.453283 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: -129.600 (S_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: 279 Temperature: 1.350000 Total energy: -696.476400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.476400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.676400 (E_RNA) where: Base-Base interactions energy: -387.915 where: short stacking energy: -168.369 Base-Backbone interact. energy: -1.611 local terms energy: -188.150835 where: bonds (distance) C4'-P energy: -45.701 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. 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: -1037.063490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.063490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.463490 (E_RNA) where: Base-Base interactions energy: -623.966 where: short stacking energy: -254.652 Base-Backbone interact. energy: -1.166 local terms energy: -282.331107 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -42.556 tors. eta vs tors. theta energy: -70.397 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -998.686938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.686938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.086938 (E_RNA) where: Base-Base interactions energy: -608.427 where: short stacking energy: -254.439 Base-Backbone interact. energy: -1.301 local terms energy: -277.359669 where: bonds (distance) C4'-P energy: -59.538 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -42.434 tors. eta vs tors. theta energy: -74.651 Dist. restrs. and SS energy: -111.600 (S_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: -972.143714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.143714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.543714 (E_RNA) where: Base-Base interactions energy: -568.084 where: short stacking energy: -255.304 Base-Backbone interact. energy: -0.731 local terms energy: -273.728365 where: bonds (distance) C4'-P energy: -54.637 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -42.104 tors. eta vs tors. theta energy: -68.614 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -982.439752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.439752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.839752 (E_RNA) where: Base-Base interactions energy: -596.234 where: short stacking energy: -268.903 Base-Backbone interact. energy: -0.087 local terms energy: -274.518116 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -43.439 tors. eta vs tors. theta energy: -78.260 Dist. restrs. and SS energy: -111.600 (S_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: 280 Temperature: 1.100000 Total energy: -911.396302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.396302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.596302 (E_RNA) where: Base-Base interactions energy: -536.380 where: short stacking energy: -232.319 Base-Backbone interact. energy: -0.462 local terms energy: -246.753523 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -62.953 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -913.423107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.423107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.423107 (E_RNA) where: Base-Base interactions energy: -548.503 where: short stacking energy: -242.160 Base-Backbone interact. energy: 2.271 local terms energy: -241.191101 where: bonds (distance) C4'-P energy: -48.081 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -66.884 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -852.324945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.324945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.124945 (E_RNA) where: Base-Base interactions energy: -495.229 where: short stacking energy: -205.345 Base-Backbone interact. energy: 0.062 local terms energy: -232.958626 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -55.405 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -780.106134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.106134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.906134 (E_RNA) where: Base-Base interactions energy: -442.990 where: short stacking energy: -187.632 Base-Backbone interact. energy: 0.334 local terms energy: -213.249945 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: -124.200 (S_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: 280 Temperature: 1.300000 Total energy: -750.584779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.584779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.784779 (E_RNA) where: Base-Base interactions energy: -439.784 where: short stacking energy: -189.616 Base-Backbone interact. energy: -0.477 local terms energy: -182.523436 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -48.337 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -755.371646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.371646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.171646 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -173.590 Base-Backbone interact. energy: 0.534 local terms energy: -219.119575 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1048.397719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.397719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.597719 (E_RNA) where: Base-Base interactions energy: -637.897 where: short stacking energy: -265.909 Base-Backbone interact. energy: 0.386 local terms energy: -283.086730 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -52.268 flat angles C4'-P-C4' energy: -63.610 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -71.607 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -1010.051298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.051298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.051298 (E_RNA) where: Base-Base interactions energy: -615.197 where: short stacking energy: -271.741 Base-Backbone interact. energy: -1.836 local terms energy: -285.018468 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -56.627 flat angles C4'-P-C4' energy: -62.689 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -80.355 Dist. restrs. and SS energy: -108.000 (S_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: -976.897690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.897690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.297690 (E_RNA) where: Base-Base interactions energy: -573.798 where: short stacking energy: -252.025 Base-Backbone interact. energy: -0.963 local terms energy: -272.536992 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -53.662 flat angles P-C4'-P energy: -50.183 tors. eta vs tors. theta energy: -69.699 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -981.356857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.356857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.756857 (E_RNA) where: Base-Base interactions energy: -585.066 where: short stacking energy: -267.788 Base-Backbone interact. energy: -0.591 local terms energy: -284.099689 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -59.080 flat angles P-C4'-P energy: -40.335 tors. eta vs tors. theta energy: -77.608 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -922.983758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.983758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.183758 (E_RNA) where: Base-Base interactions energy: -538.677 where: short stacking energy: -215.896 Base-Backbone interact. energy: -0.398 local terms energy: -256.108383 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -59.252 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -64.952 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -898.864533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.864533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.064533 (E_RNA) where: Base-Base interactions energy: -520.725 where: short stacking energy: -220.121 Base-Backbone interact. energy: -0.577 local terms energy: -249.763065 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -55.345 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -53.813 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -864.101592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.101592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.301592 (E_RNA) where: Base-Base interactions energy: -498.567 where: short stacking energy: -207.842 Base-Backbone interact. energy: -0.511 local terms energy: -237.222920 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -56.178 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -54.781 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -805.130518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.130518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.330518 (E_RNA) where: Base-Base interactions energy: -448.726 where: short stacking energy: -172.495 Base-Backbone interact. energy: 0.255 local terms energy: -228.859770 where: bonds (distance) C4'-P energy: -56.921 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -753.820195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.820195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.620195 (E_RNA) where: Base-Base interactions energy: -421.572 where: short stacking energy: -170.482 Base-Backbone interact. energy: -2.297 local terms energy: -205.750741 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -49.035 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: -124.200 (S_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: 281 Temperature: 1.350000 Total energy: -720.396913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.396913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.596913 (E_RNA) where: Base-Base interactions energy: -396.798 where: short stacking energy: -163.216 Base-Backbone interact. energy: 4.653 local terms energy: -200.451377 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1047.974471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.974471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.174471 (E_RNA) where: Base-Base interactions energy: -633.442 where: short stacking energy: -263.551 Base-Backbone interact. energy: -0.629 local terms energy: -286.103439 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -67.152 flat angles P-C4'-P energy: -45.472 tors. eta vs tors. theta energy: -70.845 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1023.885474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.885474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.085474 (E_RNA) where: Base-Base interactions energy: -634.271 where: short stacking energy: -279.475 Base-Backbone interact. energy: -0.693 local terms energy: -279.122383 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -58.539 flat angles C4'-P-C4' energy: -59.801 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -77.710 Dist. restrs. and SS energy: -109.800 (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: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -999.549573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.549573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.149573 (E_RNA) where: Base-Base interactions energy: -616.262 where: short stacking energy: -274.852 Base-Backbone interact. energy: 1.324 local terms energy: -271.211607 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -62.186 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -80.465 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -951.492220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.492220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.692220 (E_RNA) where: Base-Base interactions energy: -578.285 where: short stacking energy: -249.036 Base-Backbone interact. energy: 2.780 local terms energy: -248.186981 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -57.284 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -58.079 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -917.847165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.847165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.047165 (E_RNA) where: Base-Base interactions energy: -537.004 where: short stacking energy: -224.481 Base-Backbone interact. energy: -0.536 local terms energy: -252.506519 where: bonds (distance) C4'-P energy: -54.516 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -62.049 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -61.045 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -902.804516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.804516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.004516 (E_RNA) where: Base-Base interactions energy: -530.030 where: short stacking energy: -224.403 Base-Backbone interact. energy: 2.155 local terms energy: -247.129511 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -62.613 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -57.073 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -850.790043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.790043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.990043 (E_RNA) where: Base-Base interactions energy: -483.307 where: short stacking energy: -194.406 Base-Backbone interact. energy: -0.839 local terms energy: -238.843652 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -776.719299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.719299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.119299 (E_RNA) where: Base-Base interactions energy: -450.206 where: short stacking energy: -181.860 Base-Backbone interact. energy: -2.149 local terms energy: -194.764261 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: -129.600 (S_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: 282 Temperature: 1.300000 Total energy: -748.774480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.774480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.774480 (E_RNA) where: Base-Base interactions energy: -414.180 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.455 local terms energy: -208.139227 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: -126.000 (S_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: 282 Temperature: 1.350000 Total energy: -744.451968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.451968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.651968 (E_RNA) where: Base-Base interactions energy: -401.844 where: short stacking energy: -156.203 Base-Backbone interact. energy: 0.037 local terms energy: -214.844862 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1042.756247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.756247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.156247 (E_RNA) where: Base-Base interactions energy: -630.796 where: short stacking energy: -262.870 Base-Backbone interact. energy: -0.605 local terms energy: -281.755337 where: bonds (distance) C4'-P energy: -57.722 bonds (distance) P-C4' energy: -54.973 flat angles C4'-P-C4' energy: -61.306 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -68.163 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1012.541157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.541157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.941157 (E_RNA) where: Base-Base interactions energy: -627.161 where: short stacking energy: -272.792 Base-Backbone interact. energy: 0.090 local terms energy: -273.870329 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -41.851 tors. eta vs tors. theta energy: -74.324 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -985.491099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.491099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.491099 (E_RNA) where: Base-Base interactions energy: -597.989 where: short stacking energy: -258.045 Base-Backbone interact. energy: -0.656 local terms energy: -278.846299 where: bonds (distance) C4'-P energy: -56.665 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -73.373 Dist. restrs. and SS energy: -108.000 (S_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: 283 Temperature: 1.050000 Total energy: -941.680452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.680452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.880452 (E_RNA) where: Base-Base interactions energy: -561.486 where: short stacking energy: -250.070 Base-Backbone interact. energy: 0.844 local terms energy: -253.237760 where: bonds (distance) C4'-P energy: -47.821 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -59.544 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -62.872 Dist. restrs. and SS energy: -127.800 (S_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: 283 Temperature: 1.100000 Total energy: -925.505319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.505319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.305319 (E_RNA) where: Base-Base interactions energy: -534.040 where: short stacking energy: -242.256 Base-Backbone interact. energy: -1.339 local terms energy: -265.926552 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -39.274 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: -124.200 (S_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: 283 Temperature: 1.150000 Total energy: -868.726755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.726755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.326755 (E_RNA) where: Base-Base interactions energy: -504.046 where: short stacking energy: -198.637 Base-Backbone interact. energy: -1.790 local terms energy: -240.491575 where: bonds (distance) C4'-P energy: -48.613 bonds (distance) P-C4' energy: -53.686 flat angles C4'-P-C4' energy: -49.425 flat angles P-C4'-P energy: -44.266 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -870.069507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.069507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.469507 (E_RNA) where: Base-Base interactions energy: -502.858 where: short stacking energy: -201.381 Base-Backbone interact. energy: -2.723 local terms energy: -243.888599 where: bonds (distance) C4'-P energy: -49.060 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: -120.600 (S_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: -776.375480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.375480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.975480 (E_RNA) where: Base-Base interactions energy: -426.604 where: short stacking energy: -179.937 Base-Backbone interact. energy: -1.807 local terms energy: -225.563850 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -746.118501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.118501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.918501 (E_RNA) where: Base-Base interactions energy: -433.456 where: short stacking energy: -191.074 Base-Backbone interact. energy: 2.490 local terms energy: -190.952614 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: -124.200 (S_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: 283 Temperature: 1.350000 Total energy: -695.205730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.205730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.005730 (E_RNA) where: Base-Base interactions energy: -369.903 where: short stacking energy: -158.172 Base-Backbone interact. energy: 0.138 local terms energy: -201.240737 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -55.766 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -26.647 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1032.742074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.742074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.942074 (E_RNA) where: Base-Base interactions energy: -606.192 where: short stacking energy: -261.542 Base-Backbone interact. energy: -0.602 local terms energy: -298.148380 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -65.420 flat angles C4'-P-C4' energy: -63.497 flat angles P-C4'-P energy: -44.694 tors. eta vs tors. theta energy: -75.661 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1030.296734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.296734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.896734 (E_RNA) where: Base-Base interactions energy: -637.624 where: short stacking energy: -281.799 Base-Backbone interact. energy: -1.970 local terms energy: -277.303099 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -79.616 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -998.094381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.094381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.094381 (E_RNA) where: Base-Base interactions energy: -614.996 where: short stacking energy: -280.126 Base-Backbone interact. energy: -0.171 local terms energy: -274.926946 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -59.472 flat angles P-C4'-P energy: -37.402 tors. eta vs tors. theta energy: -84.914 Dist. restrs. and SS energy: -108.000 (S_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: 284 Temperature: 1.050000 Total energy: -953.626363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.626363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.826363 (E_RNA) where: Base-Base interactions energy: -574.212 where: short stacking energy: -226.338 Base-Backbone interact. energy: 1.060 local terms energy: -252.674062 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -57.860 flat angles C4'-P-C4' energy: -54.416 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: -127.800 (S_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: 284 Temperature: 1.100000 Total energy: -929.542263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.542263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.942263 (E_RNA) where: Base-Base interactions energy: -549.847 where: short stacking energy: -241.444 Base-Backbone interact. energy: -0.727 local terms energy: -258.368220 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -56.409 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -59.576 Dist. restrs. and SS energy: -120.600 (S_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: 284 Temperature: 1.150000 Total energy: -840.500555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.500555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.300555 (E_RNA) where: Base-Base interactions energy: -491.572 where: short stacking energy: -215.105 Base-Backbone interact. energy: 0.668 local terms energy: -225.396301 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -56.338 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -850.317541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.317541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.717541 (E_RNA) where: Base-Base interactions energy: -499.769 where: short stacking energy: -197.601 Base-Backbone interact. energy: -1.969 local terms energy: -218.979366 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -777.063259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.063259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.263259 (E_RNA) where: Base-Base interactions energy: -430.356 where: short stacking energy: -181.258 Base-Backbone interact. energy: -1.012 local terms energy: -217.895123 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -717.968822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.968822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.168822 (E_RNA) where: Base-Base interactions energy: -379.607 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.434 local terms energy: -210.128057 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -52.580 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -714.349687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.349687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.549687 (E_RNA) where: Base-Base interactions energy: -391.568 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.495 local terms energy: -194.485937 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1039.749415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.749415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.949415 (E_RNA) where: Base-Base interactions energy: -624.385 where: short stacking energy: -265.581 Base-Backbone interact. energy: 0.939 local terms energy: -288.503476 where: bonds (distance) C4'-P energy: -61.207 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -69.255 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1012.921806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.921806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.321806 (E_RNA) where: Base-Base interactions energy: -612.214 where: short stacking energy: -269.580 Base-Backbone interact. energy: -1.356 local terms energy: -287.751124 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -67.757 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -76.062 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1001.118364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.118364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.718364 (E_RNA) where: Base-Base interactions energy: -600.631 where: short stacking energy: -268.313 Base-Backbone interact. energy: -0.123 local terms energy: -286.963795 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -65.779 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -78.912 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -940.881343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.881343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.081343 (E_RNA) where: Base-Base interactions energy: -549.257 where: short stacking energy: -232.081 Base-Backbone interact. energy: -0.803 local terms energy: -263.021865 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -74.944 Dist. restrs. and SS energy: -127.800 (S_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: 285 Temperature: 1.100000 Total energy: -922.809691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.809691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.009691 (E_RNA) where: Base-Base interactions energy: -550.767 where: short stacking energy: -233.520 Base-Backbone interact. energy: 1.229 local terms energy: -245.471825 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -875.049136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.049136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.649136 (E_RNA) where: Base-Base interactions energy: -512.914 where: short stacking energy: -205.162 Base-Backbone interact. energy: 2.532 local terms energy: -242.267294 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -45.106 tors. eta vs tors. theta energy: -55.610 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -884.192662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.192662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.592662 (E_RNA) where: Base-Base interactions energy: -530.032 where: short stacking energy: -233.228 Base-Backbone interact. energy: -1.691 local terms energy: -222.869448 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -62.703 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -767.918540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.918540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.518540 (E_RNA) where: Base-Base interactions energy: -430.780 where: short stacking energy: -189.201 Base-Backbone interact. energy: -0.161 local terms energy: -214.577640 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: -122.400 (S_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: 285 Temperature: 1.300000 Total energy: -727.725685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.725685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.525685 (E_RNA) where: Base-Base interactions energy: -399.133 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.768 local terms energy: -203.624021 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -692.534760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.534760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.534760 (E_RNA) where: Base-Base interactions energy: -382.002 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.881 local terms energy: -183.651909 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1047.971005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.971005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.371005 (E_RNA) where: Base-Base interactions energy: -635.497 where: short stacking energy: -268.329 Base-Backbone interact. energy: -0.713 local terms energy: -282.160737 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -59.486 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -69.663 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1002.791305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.791305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.391305 (E_RNA) where: Base-Base interactions energy: -596.250 where: short stacking energy: -257.449 Base-Backbone interact. energy: -1.995 local terms energy: -291.145898 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -63.908 flat angles P-C4'-P energy: -46.102 tors. eta vs tors. theta energy: -76.030 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -999.804886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.804886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.204886 (E_RNA) where: Base-Base interactions energy: -597.433 where: short stacking energy: -270.025 Base-Backbone interact. energy: -0.916 local terms energy: -289.855252 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -62.598 flat angles C4'-P-C4' energy: -60.535 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -85.036 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -964.096416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.096416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.496416 (E_RNA) where: Base-Base interactions energy: -568.597 where: short stacking energy: -248.672 Base-Backbone interact. energy: -0.704 local terms energy: -265.195387 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -58.092 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -67.983 Dist. restrs. and SS energy: -129.600 (S_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: 286 Temperature: 1.100000 Total energy: -911.454604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.454604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.654604 (E_RNA) where: Base-Base interactions energy: -533.252 where: short stacking energy: -219.902 Base-Backbone interact. energy: -1.121 local terms energy: -249.281031 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -66.262 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -887.840198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.840198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.040198 (E_RNA) where: Base-Base interactions energy: -519.996 where: short stacking energy: -217.191 Base-Backbone interact. energy: -0.250 local terms energy: -239.793341 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -876.395661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.395661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.395661 (E_RNA) where: Base-Base interactions energy: -506.388 where: short stacking energy: -202.587 Base-Backbone interact. energy: -1.175 local terms energy: -242.832690 where: bonds (distance) C4'-P energy: -48.597 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -56.456 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -788.778540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.778540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.178540 (E_RNA) where: Base-Base interactions energy: -433.033 where: short stacking energy: -186.236 Base-Backbone interact. energy: 1.121 local terms energy: -227.266514 where: bonds (distance) C4'-P energy: -49.781 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -43.431 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -745.892325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.892325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.092325 (E_RNA) where: Base-Base interactions energy: -412.744 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.827 local terms energy: -204.521477 where: bonds (distance) C4'-P energy: -46.387 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -703.417490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.417490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.217490 (E_RNA) where: Base-Base interactions energy: -384.699 where: short stacking energy: -147.090 Base-Backbone interact. energy: -1.189 local terms energy: -193.329591 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1032.280553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.280553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.480553 (E_RNA) where: Base-Base interactions energy: -634.933 where: short stacking energy: -277.122 Base-Backbone interact. energy: -1.217 local terms energy: -268.330321 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -77.782 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1006.991040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.991040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.591040 (E_RNA) where: Base-Base interactions energy: -605.255 where: short stacking energy: -273.364 Base-Backbone interact. energy: -0.081 local terms energy: -288.254973 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -57.406 flat angles C4'-P-C4' energy: -66.052 flat angles P-C4'-P energy: -41.371 tors. eta vs tors. theta energy: -83.153 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -978.359765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.359765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.959765 (E_RNA) where: Base-Base interactions energy: -582.404 where: short stacking energy: -245.679 Base-Backbone interact. energy: -0.876 local terms energy: -281.679646 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -57.140 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -44.649 tors. eta vs tors. theta energy: -75.174 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -957.082930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.082930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.282930 (E_RNA) where: Base-Base interactions energy: -565.769 where: short stacking energy: -247.131 Base-Backbone interact. energy: -0.567 local terms energy: -262.946839 where: bonds (distance) C4'-P energy: -52.608 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -66.177 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -62.452 Dist. restrs. and SS energy: -127.800 (S_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: 287 Temperature: 1.100000 Total energy: -910.846383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.846383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.246383 (E_RNA) where: Base-Base interactions energy: -521.411 where: short stacking energy: -225.455 Base-Backbone interact. energy: -0.713 local terms energy: -259.121906 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -59.805 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -66.135 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -912.090437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.090437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.090437 (E_RNA) where: Base-Base interactions energy: -556.707 where: short stacking energy: -249.075 Base-Backbone interact. energy: -1.242 local terms energy: -228.141768 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -62.069 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -868.875984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.875984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.275984 (E_RNA) where: Base-Base interactions energy: -503.336 where: short stacking energy: -217.308 Base-Backbone interact. energy: -0.438 local terms energy: -235.502281 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -56.483 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -770.995940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.995940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.395940 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -166.890 Base-Backbone interact. energy: -1.646 local terms energy: -210.746026 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: -129.600 (S_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: -716.523628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.523628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.323628 (E_RNA) where: Base-Base interactions energy: -395.620 where: short stacking energy: -167.262 Base-Backbone interact. energy: 1.123 local terms energy: -197.826411 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -52.618 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: -124.200 (S_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: 287 Temperature: 1.350000 Total energy: -709.767641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.767641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.367641 (E_RNA) where: Base-Base interactions energy: -385.899 where: short stacking energy: -163.195 Base-Backbone interact. energy: 1.531 local terms energy: -202.998947 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1037.271113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.271113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.871113 (E_RNA) where: Base-Base interactions energy: -624.271 where: short stacking energy: -280.722 Base-Backbone interact. energy: 0.343 local terms energy: -299.942948 where: bonds (distance) C4'-P energy: -56.682 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -65.899 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -83.720 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1033.733025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.733025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.533025 (E_RNA) where: Base-Base interactions energy: -612.117 where: short stacking energy: -255.095 Base-Backbone interact. energy: -0.594 local terms energy: -296.822159 where: bonds (distance) C4'-P energy: -56.571 bonds (distance) P-C4' energy: -61.716 flat angles C4'-P-C4' energy: -64.604 flat angles P-C4'-P energy: -39.512 tors. eta vs tors. theta energy: -74.419 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1007.888089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.888089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.288089 (E_RNA) where: Base-Base interactions energy: -615.915 where: short stacking energy: -261.791 Base-Backbone interact. energy: 1.130 local terms energy: -281.502758 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -61.607 flat angles P-C4'-P energy: -37.513 tors. eta vs tors. theta energy: -76.421 Dist. restrs. and SS energy: -111.600 (S_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: 288 Temperature: 1.050000 Total energy: -962.327674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.327674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.727674 (E_RNA) where: Base-Base interactions energy: -591.066 where: short stacking energy: -239.567 Base-Backbone interact. energy: -1.383 local terms energy: -240.278485 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -65.648 Dist. restrs. and SS energy: -129.600 (S_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: 288 Temperature: 1.100000 Total energy: -924.702196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.702196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.102196 (E_RNA) where: Base-Base interactions energy: -555.313 where: short stacking energy: -236.328 Base-Backbone interact. energy: 0.314 local terms energy: -240.103721 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -59.363 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -885.297699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.297699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.297699 (E_RNA) where: Base-Base interactions energy: -531.951 where: short stacking energy: -213.735 Base-Backbone interact. energy: -1.419 local terms energy: -225.927769 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -881.996942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.996942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.396942 (E_RNA) where: Base-Base interactions energy: -526.038 where: short stacking energy: -216.548 Base-Backbone interact. energy: -0.987 local terms energy: -225.371718 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -55.324 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -739.841576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.841576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.841576 (E_RNA) where: Base-Base interactions energy: -393.463 where: short stacking energy: -174.706 Base-Backbone interact. energy: -1.249 local terms energy: -219.129903 where: bonds (distance) C4'-P energy: -34.735 bonds (distance) P-C4' energy: -55.059 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: -126.000 (S_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: 288 Temperature: 1.300000 Total energy: -697.469889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.469889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.869889 (E_RNA) where: Base-Base interactions energy: -389.437 where: short stacking energy: -153.756 Base-Backbone interact. energy: -1.038 local terms energy: -177.394000 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: -129.600 (S_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: -708.725177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.725177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.925177 (E_RNA) where: Base-Base interactions energy: -385.774 where: short stacking energy: -156.598 Base-Backbone interact. energy: -0.347 local terms energy: -194.804199 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -38.292 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1023.159940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.159940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.359940 (E_RNA) where: Base-Base interactions energy: -618.861 where: short stacking energy: -277.327 Base-Backbone interact. energy: -1.346 local terms energy: -293.152578 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -55.609 flat angles C4'-P-C4' energy: -64.589 flat angles P-C4'-P energy: -40.715 tors. eta vs tors. theta energy: -81.290 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1017.397707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.397707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.997707 (E_RNA) where: Base-Base interactions energy: -618.906 where: short stacking energy: -271.042 Base-Backbone interact. energy: -0.752 local terms energy: -284.339407 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -41.975 tors. eta vs tors. theta energy: -78.318 Dist. restrs. and SS energy: -113.400 (S_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: 289 Temperature: 1.000000 Total energy: -1001.462670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.462670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.862670 (E_RNA) where: Base-Base interactions energy: -596.408 where: short stacking energy: -248.365 Base-Backbone interact. energy: -0.644 local terms energy: -274.810491 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -57.316 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -68.901 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -971.134546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.134546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.734546 (E_RNA) where: Base-Base interactions energy: -571.421 where: short stacking energy: -245.803 Base-Backbone interact. energy: -1.092 local terms energy: -276.220901 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -38.445 tors. eta vs tors. theta energy: -77.946 Dist. restrs. and SS energy: -122.400 (S_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: 289 Temperature: 1.100000 Total energy: -922.304392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.304392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.504392 (E_RNA) where: Base-Base interactions energy: -539.353 where: short stacking energy: -232.312 Base-Backbone interact. energy: -0.498 local terms energy: -254.653871 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -57.403 flat angles P-C4'-P energy: -40.868 tors. eta vs tors. theta energy: -74.768 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -919.935376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.935376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.335376 (E_RNA) where: Base-Base interactions energy: -552.117 where: short stacking energy: -224.588 Base-Backbone interact. energy: -0.362 local terms energy: -237.856452 where: bonds (distance) C4'-P energy: -49.999 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -55.143 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -62.130 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -864.163341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.163341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.363341 (E_RNA) where: Base-Base interactions energy: -502.647 where: short stacking energy: -208.279 Base-Backbone interact. energy: -0.640 local terms energy: -233.076135 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -55.843 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -741.871629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.871629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.671629 (E_RNA) where: Base-Base interactions energy: -407.486 where: short stacking energy: -164.466 Base-Backbone interact. energy: -2.627 local terms energy: -207.558492 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: -124.200 (S_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: 289 Temperature: 1.300000 Total energy: -731.179836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.179836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.379836 (E_RNA) where: Base-Base interactions energy: -386.622 where: short stacking energy: -157.476 Base-Backbone interact. energy: -1.179 local terms energy: -215.578835 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -713.917618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.917618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.317618 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -163.483 Base-Backbone interact. energy: -0.576 local terms energy: -175.539958 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1036.092474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.092474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.692474 (E_RNA) where: Base-Base interactions energy: -633.698 where: short stacking energy: -290.049 Base-Backbone interact. energy: -1.080 local terms energy: -287.914521 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -79.280 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1015.091874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.091874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.491874 (E_RNA) where: Base-Base interactions energy: -609.454 where: short stacking energy: -281.812 Base-Backbone interact. energy: -0.203 local terms energy: -293.834777 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -57.432 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -39.176 tors. eta vs tors. theta energy: -85.171 Dist. restrs. and SS energy: -111.600 (S_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: -1023.130973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.130973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.530973 (E_RNA) where: Base-Base interactions energy: -626.378 where: short stacking energy: -264.765 Base-Backbone interact. energy: -1.115 local terms energy: -266.037964 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -58.551 flat angles P-C4'-P energy: -41.000 tors. eta vs tors. theta energy: -79.792 Dist. restrs. and SS energy: -129.600 (S_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: 290 Temperature: 1.050000 Total energy: -935.504305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.504305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.704305 (E_RNA) where: Base-Base interactions energy: -538.610 where: short stacking energy: -242.729 Base-Backbone interact. energy: 0.224 local terms energy: -269.317917 where: bonds (distance) C4'-P energy: -58.288 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -68.193 Dist. restrs. and SS energy: -127.800 (S_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: 290 Temperature: 1.100000 Total energy: -905.119159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.119159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.119159 (E_RNA) where: Base-Base interactions energy: -536.898 where: short stacking energy: -229.579 Base-Backbone interact. energy: -1.055 local terms energy: -241.166120 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -58.799 Dist. restrs. and SS energy: -126.000 (S_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: 290 Temperature: 1.150000 Total energy: -912.072715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.072715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.472715 (E_RNA) where: Base-Base interactions energy: -531.483 where: short stacking energy: -224.279 Base-Backbone interact. energy: -0.418 local terms energy: -250.571748 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -46.756 tors. eta vs tors. theta energy: -66.183 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -877.456794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.456794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.856794 (E_RNA) where: Base-Base interactions energy: -518.348 where: short stacking energy: -217.168 Base-Backbone interact. energy: 4.660 local terms energy: -234.169401 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: -129.600 (S_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: 290 Temperature: 1.250000 Total energy: -786.964110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.964110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.164110 (E_RNA) where: Base-Base interactions energy: -468.160 where: short stacking energy: -197.405 Base-Backbone interact. energy: 0.362 local terms energy: -191.366413 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -42.986 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -734.954079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.954079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.954079 (E_RNA) where: Base-Base interactions energy: -411.490 where: short stacking energy: -166.588 Base-Backbone interact. energy: -1.749 local terms energy: -195.715138 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -34.622 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: -126.000 (S_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: 290 Temperature: 1.350000 Total energy: -701.633987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.633987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.833987 (E_RNA) where: Base-Base interactions energy: -384.843 where: short stacking energy: -153.152 Base-Backbone interact. energy: 6.484 local terms energy: -195.475300 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1044.479359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.479359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.079359 (E_RNA) where: Base-Base interactions energy: -641.862 where: short stacking energy: -286.636 Base-Backbone interact. energy: -0.841 local terms energy: -288.376262 where: bonds (distance) C4'-P energy: -55.624 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -57.178 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -84.045 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1042.681822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.681822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.081822 (E_RNA) where: Base-Base interactions energy: -621.654 where: short stacking energy: -261.209 Base-Backbone interact. energy: -2.087 local terms energy: -289.340911 where: bonds (distance) C4'-P energy: -55.983 bonds (distance) P-C4' energy: -54.717 flat angles C4'-P-C4' energy: -63.438 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -76.189 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1021.547941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.547941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.947941 (E_RNA) where: Base-Base interactions energy: -618.054 where: short stacking energy: -265.470 Base-Backbone interact. energy: -0.986 local terms energy: -290.907607 where: bonds (distance) C4'-P energy: -57.763 bonds (distance) P-C4' energy: -62.734 flat angles C4'-P-C4' energy: -56.409 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -74.389 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -948.180066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.180066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.180066 (E_RNA) where: Base-Base interactions energy: -543.273 where: short stacking energy: -233.564 Base-Backbone interact. energy: -0.333 local terms energy: -278.574375 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -55.536 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -69.274 Dist. restrs. and SS energy: -126.000 (S_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: 291 Temperature: 1.100000 Total energy: -888.171201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.171201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.771201 (E_RNA) where: Base-Base interactions energy: -520.455 where: short stacking energy: -228.389 Base-Backbone interact. energy: -0.533 local terms energy: -244.783509 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -65.440 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -883.566820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.566820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.966820 (E_RNA) where: Base-Base interactions energy: -524.814 where: short stacking energy: -214.802 Base-Backbone interact. energy: -1.293 local terms energy: -236.860034 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -48.540 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -54.284 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -888.837239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.837239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.037239 (E_RNA) where: Base-Base interactions energy: -514.959 where: short stacking energy: -216.861 Base-Backbone interact. energy: -1.155 local terms energy: -244.922757 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -46.936 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -58.071 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -758.562383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.562383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.362383 (E_RNA) where: Base-Base interactions energy: -431.717 where: short stacking energy: -176.826 Base-Backbone interact. energy: -0.006 local terms energy: -202.639194 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: -124.200 (S_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: 291 Temperature: 1.300000 Total energy: -732.699067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.699067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.099067 (E_RNA) where: Base-Base interactions energy: -387.007 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.027 local terms energy: -216.065618 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: -129.600 (S_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: 291 Temperature: 1.350000 Total energy: -701.314208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.314208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.714208 (E_RNA) where: Base-Base interactions energy: -382.866 where: short stacking energy: -153.345 Base-Backbone interact. energy: 1.472 local terms energy: -190.320358 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: -129.600 (S_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: 292 Temperature: 0.900000 Total energy: -1054.574995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.574995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.974995 (E_RNA) where: Base-Base interactions energy: -652.388 where: short stacking energy: -290.904 Base-Backbone interact. energy: -1.253 local terms energy: -289.333460 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -54.165 flat angles C4'-P-C4' energy: -60.648 flat angles P-C4'-P energy: -45.310 tors. eta vs tors. theta energy: -73.364 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1033.373161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.373161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.573161 (E_RNA) where: Base-Base interactions energy: -637.349 where: short stacking energy: -279.432 Base-Backbone interact. energy: -1.600 local terms energy: -266.623618 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -51.829 flat angles P-C4'-P energy: -37.801 tors. eta vs tors. theta energy: -76.914 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -989.410750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.410750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.810750 (E_RNA) where: Base-Base interactions energy: -607.161 where: short stacking energy: -275.223 Base-Backbone interact. energy: -0.070 local terms energy: -270.579831 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -56.649 flat angles P-C4'-P energy: -35.642 tors. eta vs tors. theta energy: -81.621 Dist. restrs. and SS energy: -111.600 (S_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: 292 Temperature: 1.050000 Total energy: -974.648519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.648519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.648519 (E_RNA) where: Base-Base interactions energy: -583.744 where: short stacking energy: -239.110 Base-Backbone interact. energy: 0.851 local terms energy: -265.754869 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -53.687 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -60.054 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -946.535217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.535217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.735217 (E_RNA) where: Base-Base interactions energy: -556.572 where: short stacking energy: -229.687 Base-Backbone interact. energy: 1.482 local terms energy: -263.645275 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -54.269 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -67.105 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -890.638483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.638483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.638483 (E_RNA) where: Base-Base interactions energy: -530.872 where: short stacking energy: -219.056 Base-Backbone interact. energy: -2.020 local terms energy: -231.746288 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: -126.000 (S_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: 292 Temperature: 1.200000 Total energy: -881.249919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.249919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.649919 (E_RNA) where: Base-Base interactions energy: -532.688 where: short stacking energy: -227.325 Base-Backbone interact. energy: -0.855 local terms energy: -218.107070 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -36.037 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: -129.600 (S_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: 292 Temperature: 1.250000 Total energy: -761.610812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.610812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.010812 (E_RNA) where: Base-Base interactions energy: -436.601 where: short stacking energy: -171.947 Base-Backbone interact. energy: -0.619 local terms energy: -194.790843 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: -129.600 (S_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: 292 Temperature: 1.300000 Total energy: -765.000597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.000597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.200597 (E_RNA) where: Base-Base interactions energy: -432.786 where: short stacking energy: -165.676 Base-Backbone interact. energy: -1.462 local terms energy: -202.952049 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -706.674512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.674512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.674512 (E_RNA) where: Base-Base interactions energy: -377.278 where: short stacking energy: -157.099 Base-Backbone interact. energy: 2.365 local terms energy: -205.761095 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -55.400 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: -126.000 (S_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: 293 Temperature: 0.900000 Total energy: -1047.553992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.553992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.953992 (E_RNA) where: Base-Base interactions energy: -638.863 where: short stacking energy: -299.975 Base-Backbone interact. energy: -1.331 local terms energy: -295.759922 where: bonds (distance) C4'-P energy: -56.735 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -61.174 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -86.950 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1050.818148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.818148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.018148 (E_RNA) where: Base-Base interactions energy: -640.896 where: short stacking energy: -275.988 Base-Backbone interact. energy: -1.042 local terms energy: -281.080443 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -61.531 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -72.363 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -996.587241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.587241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.787241 (E_RNA) where: Base-Base interactions energy: -594.200 where: short stacking energy: -262.241 Base-Backbone interact. energy: -0.164 local terms energy: -292.422966 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -64.664 flat angles P-C4'-P energy: -49.615 tors. eta vs tors. theta energy: -76.455 Dist. restrs. and SS energy: -109.800 (S_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: 293 Temperature: 1.050000 Total energy: -942.392942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.392942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.792942 (E_RNA) where: Base-Base interactions energy: -553.481 where: short stacking energy: -238.750 Base-Backbone interact. energy: -0.761 local terms energy: -258.551525 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -52.578 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -48.616 tors. eta vs tors. theta energy: -60.941 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -912.457717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.457717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.457717 (E_RNA) where: Base-Base interactions energy: -541.403 where: short stacking energy: -230.031 Base-Backbone interact. energy: -0.386 local terms energy: -244.668776 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -43.967 tors. eta vs tors. theta energy: -63.169 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -899.626842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.626842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.826842 (E_RNA) where: Base-Base interactions energy: -529.470 where: short stacking energy: -214.600 Base-Backbone interact. energy: -1.622 local terms energy: -240.734836 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: -127.800 (S_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: 293 Temperature: 1.200000 Total energy: -871.135771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.135771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.535771 (E_RNA) where: Base-Base interactions energy: -502.943 where: short stacking energy: -219.954 Base-Backbone interact. energy: -0.805 local terms energy: -246.787861 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -60.904 Dist. restrs. and SS energy: -120.600 (S_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: 293 Temperature: 1.250000 Total energy: -777.505481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.505481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.905481 (E_RNA) where: Base-Base interactions energy: -429.043 where: short stacking energy: -185.159 Base-Backbone interact. energy: -0.689 local terms energy: -218.173064 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: -129.600 (S_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: 293 Temperature: 1.300000 Total energy: -732.979119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.979119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.779119 (E_RNA) where: Base-Base interactions energy: -403.428 where: short stacking energy: -170.969 Base-Backbone interact. energy: 0.033 local terms energy: -205.384372 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: -124.200 (S_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: -696.489131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.489131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.289131 (E_RNA) where: Base-Base interactions energy: -379.055 where: short stacking energy: -160.275 Base-Backbone interact. energy: -5.691 local terms energy: -187.543070 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1028.722405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.722405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.122405 (E_RNA) where: Base-Base interactions energy: -629.258 where: short stacking energy: -279.636 Base-Backbone interact. energy: -1.040 local terms energy: -286.824606 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -53.500 flat angles C4'-P-C4' energy: -59.932 flat angles P-C4'-P energy: -48.147 tors. eta vs tors. theta energy: -75.418 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1033.050181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.050181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.450181 (E_RNA) where: Base-Base interactions energy: -632.437 where: short stacking energy: -266.460 Base-Backbone interact. energy: -0.561 local terms energy: -270.452266 where: bonds (distance) C4'-P energy: -56.006 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -75.762 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -983.048298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.048298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.248298 (E_RNA) where: Base-Base interactions energy: -596.212 where: short stacking energy: -263.750 Base-Backbone interact. energy: 0.436 local terms energy: -277.472828 where: bonds (distance) C4'-P energy: -59.892 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -73.482 Dist. restrs. and SS energy: -109.800 (S_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: 294 Temperature: 1.050000 Total energy: -920.921822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.921822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.921822 (E_RNA) where: Base-Base interactions energy: -543.740 where: short stacking energy: -228.873 Base-Backbone interact. energy: -2.062 local terms energy: -249.119274 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -54.819 Dist. restrs. and SS energy: -126.000 (S_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: 294 Temperature: 1.100000 Total energy: -924.997920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.997920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.997920 (E_RNA) where: Base-Base interactions energy: -550.200 where: short stacking energy: -228.439 Base-Backbone interact. energy: -0.940 local terms energy: -247.858298 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -56.038 Dist. restrs. and SS energy: -126.000 (S_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: 294 Temperature: 1.150000 Total energy: -885.393222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.393222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.193222 (E_RNA) where: Base-Base interactions energy: -510.568 where: short stacking energy: -210.434 Base-Backbone interact. energy: 0.399 local terms energy: -251.023816 where: bonds (distance) C4'-P energy: -54.771 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -57.933 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -866.322901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.322901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.522901 (E_RNA) where: Base-Base interactions energy: -498.118 where: short stacking energy: -197.452 Base-Backbone interact. energy: -1.165 local terms energy: -239.240326 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -754.431055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.431055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.631055 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -167.117 Base-Backbone interact. energy: -0.100 local terms energy: -216.399304 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -728.821440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.821440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.621440 (E_RNA) where: Base-Base interactions energy: -396.250 where: short stacking energy: -174.829 Base-Backbone interact. energy: -1.698 local terms energy: -206.673226 where: bonds (distance) C4'-P energy: -57.528 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: -124.200 (S_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: 294 Temperature: 1.350000 Total energy: -695.479390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.479390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.479390 (E_RNA) where: Base-Base interactions energy: -385.197 where: short stacking energy: -167.910 Base-Backbone interact. energy: 1.568 local terms energy: -185.850891 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: -126.000 (S_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: 295 Temperature: 0.900000 Total energy: -1053.507831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.507831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.907831 (E_RNA) where: Base-Base interactions energy: -640.129 where: short stacking energy: -283.378 Base-Backbone interact. energy: -0.853 local terms energy: -300.925245 where: bonds (distance) C4'-P energy: -57.427 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -62.818 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -83.428 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1022.292442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.292442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.692442 (E_RNA) where: Base-Base interactions energy: -615.789 where: short stacking energy: -264.247 Base-Backbone interact. energy: -0.730 local terms energy: -276.173376 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -60.992 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -76.671 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1003.607279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.607279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.007279 (E_RNA) where: Base-Base interactions energy: -616.346 where: short stacking energy: -276.004 Base-Backbone interact. energy: -0.472 local terms energy: -275.189396 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -64.407 flat angles P-C4'-P energy: -39.602 tors. eta vs tors. theta energy: -76.952 Dist. restrs. and SS energy: -111.600 (S_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: 295 Temperature: 1.050000 Total energy: -949.176688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.176688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.376688 (E_RNA) where: Base-Base interactions energy: -549.268 where: short stacking energy: -233.961 Base-Backbone interact. energy: -0.577 local terms energy: -271.531584 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -54.928 flat angles C4'-P-C4' energy: -55.826 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -66.952 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -899.995213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.995213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.195213 (E_RNA) where: Base-Base interactions energy: -536.538 where: short stacking energy: -218.091 Base-Backbone interact. energy: -1.307 local terms energy: -234.349852 where: bonds (distance) C4'-P energy: -57.888 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -53.572 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -923.431379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.431379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.631379 (E_RNA) where: Base-Base interactions energy: -540.908 where: short stacking energy: -239.706 Base-Backbone interact. energy: -0.944 local terms energy: -253.779336 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -73.141 Dist. restrs. and SS energy: -127.800 (S_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: 295 Temperature: 1.200000 Total energy: -867.043873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.043873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.843873 (E_RNA) where: Base-Base interactions energy: -494.213 where: short stacking energy: -199.977 Base-Backbone interact. energy: -0.452 local terms energy: -248.178823 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -54.521 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -766.209470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.209470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.609470 (E_RNA) where: Base-Base interactions energy: -431.470 where: short stacking energy: -167.036 Base-Backbone interact. energy: 3.460 local terms energy: -208.599324 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: -129.600 (S_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: 295 Temperature: 1.300000 Total energy: -728.596500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.596500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.796500 (E_RNA) where: Base-Base interactions energy: -391.031 where: short stacking energy: -155.188 Base-Backbone interact. energy: -0.440 local terms energy: -209.325382 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -54.403 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -725.283758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.283758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.283758 (E_RNA) where: Base-Base interactions energy: -389.705 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.233 local terms energy: -209.346125 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1054.037568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.037568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.237568 (E_RNA) where: Base-Base interactions energy: -643.342 where: short stacking energy: -268.577 Base-Backbone interact. energy: 0.926 local terms energy: -283.822406 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -60.726 flat angles C4'-P-C4' energy: -59.658 flat angles P-C4'-P energy: -37.796 tors. eta vs tors. theta energy: -79.980 Dist. restrs. and SS energy: -127.800 (S_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: 296 Temperature: 0.950000 Total energy: -1042.190071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.190071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.790071 (E_RNA) where: Base-Base interactions energy: -627.697 where: short stacking energy: -285.361 Base-Backbone interact. energy: -1.534 local terms energy: -299.558752 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -60.021 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -47.738 tors. eta vs tors. theta energy: -79.352 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. 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: -972.802923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.802923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.202923 (E_RNA) where: Base-Base interactions energy: -598.154 where: short stacking energy: -267.860 Base-Backbone interact. energy: -0.423 local terms energy: -262.625660 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -56.943 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -41.748 tors. eta vs tors. theta energy: -73.292 Dist. restrs. and SS energy: -111.600 (S_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: 296 Temperature: 1.050000 Total energy: -926.470031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.470031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.870031 (E_RNA) where: Base-Base interactions energy: -542.687 where: short stacking energy: -216.865 Base-Backbone interact. energy: -1.083 local terms energy: -253.099557 where: bonds (distance) C4'-P energy: -53.010 bonds (distance) P-C4' energy: -50.751 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -58.146 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -943.329503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.329503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.329503 (E_RNA) where: Base-Base interactions energy: -554.521 where: short stacking energy: -238.330 Base-Backbone interact. energy: 1.883 local terms energy: -264.691670 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -55.449 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -67.326 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -883.863883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.863883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.063883 (E_RNA) where: Base-Base interactions energy: -502.047 where: short stacking energy: -226.921 Base-Backbone interact. energy: 0.296 local terms energy: -254.313194 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -57.263 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -63.569 Dist. restrs. and SS energy: -127.800 (S_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: 296 Temperature: 1.200000 Total energy: -888.782245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.782245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.182245 (E_RNA) where: Base-Base interactions energy: -520.127 where: short stacking energy: -216.211 Base-Backbone interact. energy: -1.149 local terms energy: -237.906139 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -60.749 Dist. restrs. and SS energy: -129.600 (S_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: 296 Temperature: 1.250000 Total energy: -794.942735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.942735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.742735 (E_RNA) where: Base-Base interactions energy: -464.439 where: short stacking energy: -195.171 Base-Backbone interact. energy: -1.204 local terms energy: -205.098911 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: -124.200 (S_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: 296 Temperature: 1.300000 Total energy: -750.673619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.673619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.273619 (E_RNA) where: Base-Base interactions energy: -455.224 where: short stacking energy: -193.809 Base-Backbone interact. energy: -0.925 local terms energy: -172.124827 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: -122.400 (S_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: 296 Temperature: 1.350000 Total energy: -721.150717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.150717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.150717 (E_RNA) where: Base-Base interactions energy: -395.321 where: short stacking energy: -161.003 Base-Backbone interact. energy: -1.257 local terms energy: -198.572406 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1045.360724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.360724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.760724 (E_RNA) where: Base-Base interactions energy: -626.670 where: short stacking energy: -254.210 Base-Backbone interact. energy: -0.560 local terms energy: -288.530956 where: bonds (distance) C4'-P energy: -56.534 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -75.213 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -1012.717125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.717125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.917125 (E_RNA) where: Base-Base interactions energy: -617.737 where: short stacking energy: -271.244 Base-Backbone interact. energy: 0.663 local terms energy: -285.843205 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -58.565 flat angles P-C4'-P energy: -42.504 tors. eta vs tors. theta energy: -81.577 Dist. restrs. and SS energy: -109.800 (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: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1002.914712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.914712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.114712 (E_RNA) where: Base-Base interactions energy: -615.482 where: short stacking energy: -266.511 Base-Backbone interact. energy: -0.207 local terms energy: -277.426074 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -78.358 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. 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: -951.709605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.709605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.509605 (E_RNA) where: Base-Base interactions energy: -566.361 where: short stacking energy: -250.692 Base-Backbone interact. energy: -0.540 local terms energy: -260.608713 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -59.006 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -64.000 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -938.535578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.535578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.735578 (E_RNA) where: Base-Base interactions energy: -564.907 where: short stacking energy: -246.692 Base-Backbone interact. energy: -2.033 local terms energy: -243.795453 where: bonds (distance) C4'-P energy: -53.082 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -70.566 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -876.217108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.217108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.417108 (E_RNA) where: Base-Base interactions energy: -505.041 where: short stacking energy: -207.623 Base-Backbone interact. energy: -0.884 local terms energy: -242.493091 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -56.397 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -62.926 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -865.846590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.846590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.646590 (E_RNA) where: Base-Base interactions energy: -507.370 where: short stacking energy: -201.107 Base-Backbone interact. energy: -0.690 local terms energy: -233.586529 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -56.000 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -781.872259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.872259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.872259 (E_RNA) where: Base-Base interactions energy: -448.969 where: short stacking energy: -187.934 Base-Backbone interact. energy: -0.824 local terms energy: -206.079205 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: -126.000 (S_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: -748.381854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.381854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.781854 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -168.423 Base-Backbone interact. energy: -0.381 local terms energy: -195.723097 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -36.418 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: -129.600 (S_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: 297 Temperature: 1.350000 Total energy: -713.282078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.282078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.082078 (E_RNA) where: Base-Base interactions energy: -392.172 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.689 local terms energy: -196.221134 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: -124.200 (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: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1033.699837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.699837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.099837 (E_RNA) where: Base-Base interactions energy: -636.874 where: short stacking energy: -285.129 Base-Backbone interact. energy: -0.408 local terms energy: -284.818294 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -82.169 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1032.136250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.136250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.336250 (E_RNA) where: Base-Base interactions energy: -633.150 where: short stacking energy: -264.876 Base-Backbone interact. energy: -0.480 local terms energy: -270.706556 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -57.389 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -69.692 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1008.195582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.195582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.995582 (E_RNA) where: Base-Base interactions energy: -619.094 where: short stacking energy: -271.575 Base-Backbone interact. energy: -0.784 local terms energy: -282.117457 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -56.643 flat angles P-C4'-P energy: -51.026 tors. eta vs tors. theta energy: -77.167 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. 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: -963.108524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.108524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.508524 (E_RNA) where: Base-Base interactions energy: -567.482 where: short stacking energy: -237.785 Base-Backbone interact. energy: -0.617 local terms energy: -265.409095 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -61.252 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -71.593 Dist. restrs. and SS energy: -129.600 (S_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: 298 Temperature: 1.100000 Total energy: -941.542140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.542140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.942140 (E_RNA) where: Base-Base interactions energy: -557.594 where: short stacking energy: -240.181 Base-Backbone interact. energy: -0.711 local terms energy: -253.637123 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -51.964 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -64.890 Dist. restrs. and SS energy: -129.600 (S_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: 298 Temperature: 1.150000 Total energy: -861.010661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.010661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.010661 (E_RNA) where: Base-Base interactions energy: -511.926 where: short stacking energy: -219.871 Base-Backbone interact. energy: -1.505 local terms energy: -221.580114 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -56.075 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -877.590743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.590743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.790743 (E_RNA) where: Base-Base interactions energy: -514.539 where: short stacking energy: -227.698 Base-Backbone interact. energy: 0.207 local terms energy: -235.459562 where: bonds (distance) C4'-P energy: -48.410 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -62.287 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -761.444658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.444658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.844658 (E_RNA) where: Base-Base interactions energy: -418.119 where: short stacking energy: -179.030 Base-Backbone interact. energy: -1.609 local terms energy: -212.116588 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: -129.600 (S_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: 298 Temperature: 1.300000 Total energy: -709.715773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.715773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.915773 (E_RNA) where: Base-Base interactions energy: -394.075 where: short stacking energy: -146.648 Base-Backbone interact. energy: 0.987 local terms energy: -188.827050 where: bonds (distance) C4'-P energy: -36.095 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -698.355701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.355701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.955701 (E_RNA) where: Base-Base interactions energy: -373.286 where: short stacking energy: -147.283 Base-Backbone interact. energy: -0.308 local terms energy: -202.362168 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -28.874 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1035.930058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.930058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.930058 (E_RNA) where: Base-Base interactions energy: -633.713 where: short stacking energy: -288.514 Base-Backbone interact. energy: -0.220 local terms energy: -293.997642 where: bonds (distance) C4'-P energy: -55.779 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -63.606 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -83.274 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1036.152748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.152748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.552748 (E_RNA) where: Base-Base interactions energy: -624.814 where: short stacking energy: -254.873 Base-Backbone interact. energy: -1.297 local terms energy: -280.441452 where: bonds (distance) C4'-P energy: -61.983 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -60.011 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -72.668 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -975.182185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.182185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.182185 (E_RNA) where: Base-Base interactions energy: -592.550 where: short stacking energy: -253.231 Base-Backbone interact. energy: -0.046 local terms energy: -274.586516 where: bonds (distance) C4'-P energy: -55.172 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -78.072 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -966.048275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.048275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.048275 (E_RNA) where: Base-Base interactions energy: -569.352 where: short stacking energy: -245.696 Base-Backbone interact. energy: -0.738 local terms energy: -269.958760 where: bonds (distance) C4'-P energy: -48.707 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -40.143 tors. eta vs tors. theta energy: -69.633 Dist. restrs. and SS energy: -126.000 (S_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: 299 Temperature: 1.100000 Total energy: -920.923422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.923422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.323422 (E_RNA) where: Base-Base interactions energy: -531.813 where: short stacking energy: -219.889 Base-Backbone interact. energy: 0.157 local terms energy: -259.668073 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -62.242 Dist. restrs. and SS energy: -129.600 (S_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: 299 Temperature: 1.150000 Total energy: -896.670967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.670967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.670967 (E_RNA) where: Base-Base interactions energy: -533.654 where: short stacking energy: -224.867 Base-Backbone interact. energy: 0.473 local terms energy: -237.490635 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -54.757 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -891.345927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.345927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.545927 (E_RNA) where: Base-Base interactions energy: -520.292 where: short stacking energy: -215.279 Base-Backbone interact. energy: 1.470 local terms energy: -244.724277 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -56.099 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -736.933028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.933028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.333028 (E_RNA) where: Base-Base interactions energy: -400.566 where: short stacking energy: -177.050 Base-Backbone interact. energy: -1.203 local terms energy: -205.563803 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: -129.600 (S_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: 299 Temperature: 1.300000 Total energy: -712.106381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.106381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.306381 (E_RNA) where: Base-Base interactions energy: -392.373 where: short stacking energy: -153.865 Base-Backbone interact. energy: -1.410 local terms energy: -190.522924 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -697.479705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.479705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.479705 (E_RNA) where: Base-Base interactions energy: -405.494 where: short stacking energy: -176.366 Base-Backbone interact. energy: -1.526 local terms energy: -164.459403 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1057.035503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.035503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.235503 (E_RNA) where: Base-Base interactions energy: -645.780 where: short stacking energy: -264.151 Base-Backbone interact. energy: -1.361 local terms energy: -282.093648 where: bonds (distance) C4'-P energy: -53.914 bonds (distance) P-C4' energy: -56.483 flat angles C4'-P-C4' energy: -61.518 flat angles P-C4'-P energy: -40.566 tors. eta vs tors. theta energy: -69.613 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -995.373510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.373510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.973510 (E_RNA) where: Base-Base interactions energy: -614.800 where: short stacking energy: -289.757 Base-Backbone interact. energy: -0.121 local terms energy: -276.052456 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -42.854 tors. eta vs tors. theta energy: -81.087 Dist. restrs. and SS energy: -104.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -990.256076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.256076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.656076 (E_RNA) where: Base-Base interactions energy: -599.728 where: short stacking energy: -267.096 Base-Backbone interact. energy: -0.240 local terms energy: -287.688010 where: bonds (distance) C4'-P energy: -60.425 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -61.695 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -77.906 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -974.860653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.860653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.860653 (E_RNA) where: Base-Base interactions energy: -574.281 where: short stacking energy: -252.235 Base-Backbone interact. energy: -1.395 local terms energy: -273.185250 where: bonds (distance) C4'-P energy: -51.528 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -59.997 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -74.960 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -907.502654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.502654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.702654 (E_RNA) where: Base-Base interactions energy: -529.746 where: short stacking energy: -213.579 Base-Backbone interact. energy: -1.523 local terms energy: -248.433244 where: bonds (distance) C4'-P energy: -55.773 bonds (distance) P-C4' energy: -60.633 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -917.776255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.776255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.176255 (E_RNA) where: Base-Base interactions energy: -543.686 where: short stacking energy: -221.845 Base-Backbone interact. energy: 0.083 local terms energy: -244.573050 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -59.440 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -881.714935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.714935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.514935 (E_RNA) where: Base-Base interactions energy: -539.899 where: short stacking energy: -229.459 Base-Backbone interact. energy: 0.038 local terms energy: -217.654036 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -44.982 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -59.826 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -750.654970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.654970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.854970 (E_RNA) where: Base-Base interactions energy: -414.054 where: short stacking energy: -173.634 Base-Backbone interact. energy: -0.149 local terms energy: -208.651969 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -730.125417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.125417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.325417 (E_RNA) where: Base-Base interactions energy: -391.946 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.246 local terms energy: -210.133976 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -700.701667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.701667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.701667 (E_RNA) where: Base-Base interactions energy: -380.891 where: short stacking energy: -155.429 Base-Backbone interact. energy: 0.617 local terms energy: -194.427703 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1062.116595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.116595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.516595 (E_RNA) where: Base-Base interactions energy: -630.992 where: short stacking energy: -265.427 Base-Backbone interact. energy: -1.351 local terms energy: -300.173455 where: bonds (distance) C4'-P energy: -61.890 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -44.393 tors. eta vs tors. theta energy: -81.056 Dist. restrs. and SS energy: -129.600 (S_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: 301 Temperature: 0.950000 Total energy: -1012.026406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.026406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.426406 (E_RNA) where: Base-Base interactions energy: -617.338 where: short stacking energy: -285.023 Base-Backbone interact. energy: -0.040 local terms energy: -283.047951 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -49.895 flat angles C4'-P-C4' energy: -53.931 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -80.274 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -978.654763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.654763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.054763 (E_RNA) where: Base-Base interactions energy: -593.645 where: short stacking energy: -266.083 Base-Backbone interact. energy: -0.582 local terms energy: -272.827862 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -61.871 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -74.883 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -935.485246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.485246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.485246 (E_RNA) where: Base-Base interactions energy: -537.373 where: short stacking energy: -243.656 Base-Backbone interact. energy: -1.252 local terms energy: -270.859875 where: bonds (distance) C4'-P energy: -50.059 bonds (distance) P-C4' energy: -57.243 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -67.195 Dist. restrs. and SS energy: -126.000 (S_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: 301 Temperature: 1.100000 Total energy: -910.808124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.808124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.208124 (E_RNA) where: Base-Base interactions energy: -525.271 where: short stacking energy: -228.307 Base-Backbone interact. energy: 1.736 local terms energy: -257.673528 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -51.062 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -69.823 Dist. restrs. and SS energy: -129.600 (S_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: 301 Temperature: 1.150000 Total energy: -891.703690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.703690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.103690 (E_RNA) where: Base-Base interactions energy: -520.467 where: short stacking energy: -215.037 Base-Backbone interact. energy: -0.774 local terms energy: -240.862674 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -861.509184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.509184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.909184 (E_RNA) where: Base-Base interactions energy: -503.416 where: short stacking energy: -200.283 Base-Backbone interact. energy: 2.158 local terms energy: -230.650954 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: -129.600 (S_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: 301 Temperature: 1.250000 Total energy: -750.811457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.811457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.811457 (E_RNA) where: Base-Base interactions energy: -417.785 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.049 local terms energy: -206.977452 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: -126.000 (S_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: 301 Temperature: 1.300000 Total energy: -737.087083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.087083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.087083 (E_RNA) where: Base-Base interactions energy: -382.767 where: short stacking energy: -158.478 Base-Backbone interact. energy: -1.413 local terms energy: -226.907323 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -59.055 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -706.239704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.239704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239704 (E_RNA) where: Base-Base interactions energy: -376.225 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.609 local terms energy: -203.405697 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1067.797664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.797664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.197664 (E_RNA) where: Base-Base interactions energy: -661.423 where: short stacking energy: -261.706 Base-Backbone interact. energy: 0.558 local terms energy: -277.333502 where: bonds (distance) C4'-P energy: -51.850 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -56.525 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -70.749 Dist. restrs. and SS energy: -129.600 (S_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: 302 Temperature: 0.950000 Total energy: -1013.101931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.101931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.501931 (E_RNA) where: Base-Base interactions energy: -608.390 where: short stacking energy: -258.984 Base-Backbone interact. energy: -0.074 local terms energy: -293.038517 where: bonds (distance) C4'-P energy: -64.158 bonds (distance) P-C4' energy: -56.489 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -74.513 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -975.831104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.831104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.231104 (E_RNA) where: Base-Base interactions energy: -583.188 where: short stacking energy: -246.806 Base-Backbone interact. energy: -0.585 local terms energy: -262.458018 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -76.558 Dist. restrs. and SS energy: -129.600 (S_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: 302 Temperature: 1.050000 Total energy: -943.593999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.593999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.593999 (E_RNA) where: Base-Base interactions energy: -584.957 where: short stacking energy: -252.868 Base-Backbone interact. energy: -0.480 local terms energy: -250.156912 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -53.556 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -73.051 Dist. restrs. and SS energy: -108.000 (S_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: 302 Temperature: 1.100000 Total energy: -912.420766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.420766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.420766 (E_RNA) where: Base-Base interactions energy: -526.929 where: short stacking energy: -226.899 Base-Backbone interact. energy: -0.330 local terms energy: -259.161703 where: bonds (distance) C4'-P energy: -50.474 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -39.789 tors. eta vs tors. theta energy: -62.374 Dist. restrs. and SS energy: -126.000 (S_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: 302 Temperature: 1.150000 Total energy: -905.594198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.594198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.794198 (E_RNA) where: Base-Base interactions energy: -520.866 where: short stacking energy: -218.239 Base-Backbone interact. energy: -0.582 local terms energy: -256.345355 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -58.964 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -58.002 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -849.855916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.855916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.855916 (E_RNA) where: Base-Base interactions energy: -492.845 where: short stacking energy: -210.993 Base-Backbone interact. energy: -1.844 local terms energy: -229.166548 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -60.083 Dist. restrs. and SS energy: -126.000 (S_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: -801.474555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.474555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.674555 (E_RNA) where: Base-Base interactions energy: -447.793 where: short stacking energy: -182.874 Base-Backbone interact. energy: -0.384 local terms energy: -225.497528 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -57.318 Dist. restrs. and SS energy: -127.800 (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: 302 Temperature: 1.300000 Total energy: -755.529051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.529051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.929051 (E_RNA) where: Base-Base interactions energy: -409.188 where: short stacking energy: -179.038 Base-Backbone interact. energy: -1.191 local terms energy: -215.550013 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -47.201 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -710.795616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.795616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.395616 (E_RNA) where: Base-Base interactions energy: -383.103 where: short stacking energy: -150.122 Base-Backbone interact. energy: 0.009 local terms energy: -205.301599 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -58.092 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1066.106929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.106929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.306929 (E_RNA) where: Base-Base interactions energy: -658.200 where: short stacking energy: -268.701 Base-Backbone interact. energy: -0.638 local terms energy: -279.469147 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -46.438 tors. eta vs tors. theta energy: -76.924 Dist. restrs. and SS energy: -127.800 (S_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: 303 Temperature: 0.950000 Total energy: -1011.601452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.601452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.001452 (E_RNA) where: Base-Base interactions energy: -595.906 where: short stacking energy: -273.097 Base-Backbone interact. energy: -0.635 local terms energy: -285.460042 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -61.465 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -80.237 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -988.576606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.576606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.776606 (E_RNA) where: Base-Base interactions energy: -596.918 where: short stacking energy: -264.140 Base-Backbone interact. energy: -0.250 local terms energy: -281.607670 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -59.873 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -78.053 Dist. restrs. and SS energy: -109.800 (S_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: 303 Temperature: 1.050000 Total energy: -951.247441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.247441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.047441 (E_RNA) where: Base-Base interactions energy: -582.266 where: short stacking energy: -268.468 Base-Backbone interact. energy: -0.277 local terms energy: -262.504753 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -42.138 tors. eta vs tors. theta energy: -75.162 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -931.308139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.308139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.108139 (E_RNA) where: Base-Base interactions energy: -533.772 where: short stacking energy: -230.710 Base-Backbone interact. energy: 1.177 local terms energy: -274.513755 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -56.334 flat angles C4'-P-C4' energy: -61.534 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -69.238 Dist. restrs. and SS energy: -124.200 (S_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: 303 Temperature: 1.150000 Total energy: -896.831275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.831275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.231275 (E_RNA) where: Base-Base interactions energy: -530.508 where: short stacking energy: -224.085 Base-Backbone interact. energy: -1.233 local terms energy: -235.490620 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -49.319 flat angles C4'-P-C4' energy: -53.127 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -60.593 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -837.010343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.010343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.010343 (E_RNA) where: Base-Base interactions energy: -496.096 where: short stacking energy: -207.290 Base-Backbone interact. energy: -0.109 local terms energy: -214.806140 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: -126.000 (S_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: -781.092550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.092550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.292550 (E_RNA) where: Base-Base interactions energy: -431.137 where: short stacking energy: -173.948 Base-Backbone interact. energy: -1.017 local terms energy: -221.138905 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -51.569 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: -127.800 (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: 303 Temperature: 1.300000 Total energy: -735.465757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.465757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.665757 (E_RNA) where: Base-Base interactions energy: -398.324 where: short stacking energy: -159.496 Base-Backbone interact. energy: -0.707 local terms energy: -208.634939 where: bonds (distance) C4'-P energy: -37.212 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -731.396729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.396729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.396729 (E_RNA) where: Base-Base interactions energy: -396.474 where: short stacking energy: -181.695 Base-Backbone interact. energy: 0.274 local terms energy: -209.197309 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1048.107320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.107320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.507320 (E_RNA) where: Base-Base interactions energy: -640.926 where: short stacking energy: -274.892 Base-Backbone interact. energy: -1.134 local terms energy: -276.446475 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -63.552 flat angles P-C4'-P energy: -43.782 tors. eta vs tors. theta energy: -69.499 Dist. restrs. and SS energy: -129.600 (S_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: -1013.571250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.571250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.971250 (E_RNA) where: Base-Base interactions energy: -608.887 where: short stacking energy: -258.420 Base-Backbone interact. energy: -1.388 local terms energy: -273.696040 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -55.403 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -41.158 tors. eta vs tors. theta energy: -71.460 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -982.654010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.654010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.854010 (E_RNA) where: Base-Base interactions energy: -596.509 where: short stacking energy: -269.743 Base-Backbone interact. energy: -0.109 local terms energy: -276.236419 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -82.981 Dist. restrs. and SS energy: -109.800 (S_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: -951.701653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.701653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.501653 (E_RNA) where: Base-Base interactions energy: -591.360 where: short stacking energy: -254.227 Base-Backbone interact. energy: -0.977 local terms energy: -253.165153 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -69.170 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -915.966354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.966354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.766354 (E_RNA) where: Base-Base interactions energy: -532.844 where: short stacking energy: -229.982 Base-Backbone interact. energy: -0.480 local terms energy: -258.442506 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: -124.200 (S_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: -894.522883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.522883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.322883 (E_RNA) where: Base-Base interactions energy: -536.213 where: short stacking energy: -210.324 Base-Backbone interact. energy: -1.465 local terms energy: -232.644636 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -60.489 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -880.593893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.593893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.993893 (E_RNA) where: Base-Base interactions energy: -528.561 where: short stacking energy: -201.067 Base-Backbone interact. energy: -1.415 local terms energy: -221.017407 where: bonds (distance) C4'-P energy: -45.027 bonds (distance) P-C4' energy: -49.544 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: -129.600 (S_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: -758.612919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.612919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.612919 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.508 local terms energy: -220.908086 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -57.606 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -727.815870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.815870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.615870 (E_RNA) where: Base-Base interactions energy: -402.365 where: short stacking energy: -165.028 Base-Backbone interact. energy: -2.051 local terms energy: -199.200117 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: -124.200 (S_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: 304 Temperature: 1.350000 Total energy: -718.262814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.262814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.662814 (E_RNA) where: Base-Base interactions energy: -392.646 where: short stacking energy: -158.845 Base-Backbone interact. energy: 0.102 local terms energy: -196.118394 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1069.469590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.469590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.869590 (E_RNA) where: Base-Base interactions energy: -658.477 where: short stacking energy: -276.367 Base-Backbone interact. energy: 0.847 local terms energy: -282.239879 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -58.598 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -78.888 Dist. restrs. and SS energy: -129.600 (S_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: 305 Temperature: 0.950000 Total energy: -1007.342705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.342705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.542705 (E_RNA) where: Base-Base interactions energy: -589.124 where: short stacking energy: -261.539 Base-Backbone interact. energy: -0.094 local terms energy: -290.325483 where: bonds (distance) C4'-P energy: -57.218 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -44.038 tors. eta vs tors. theta energy: -78.464 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -988.287279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.287279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.687279 (E_RNA) where: Base-Base interactions energy: -609.096 where: short stacking energy: -265.252 Base-Backbone interact. energy: -0.784 local terms energy: -266.807327 where: bonds (distance) C4'-P energy: -55.521 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -75.646 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -943.782015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.782015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.182015 (E_RNA) where: Base-Base interactions energy: -558.362 where: short stacking energy: -244.308 Base-Backbone interact. energy: 0.012 local terms energy: -255.831947 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -58.347 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -59.486 Dist. restrs. and SS energy: -129.600 (S_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: -924.023180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.023180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.023180 (E_RNA) where: Base-Base interactions energy: -559.588 where: short stacking energy: -247.914 Base-Backbone interact. energy: -0.050 local terms energy: -256.384816 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -40.688 tors. eta vs tors. theta energy: -74.817 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -898.760632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.760632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.760632 (E_RNA) where: Base-Base interactions energy: -535.624 where: short stacking energy: -224.635 Base-Backbone interact. energy: -1.144 local terms energy: -235.993269 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -61.494 Dist. restrs. and SS energy: -126.000 (S_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: -888.763897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.763897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.963897 (E_RNA) where: Base-Base interactions energy: -530.076 where: short stacking energy: -227.495 Base-Backbone interact. energy: -0.145 local terms energy: -230.742948 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -56.225 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -751.901290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.901290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.301290 (E_RNA) where: Base-Base interactions energy: -422.231 where: short stacking energy: -183.548 Base-Backbone interact. energy: 1.368 local terms energy: -201.438765 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: -129.600 (S_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: -744.095365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.095365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.095365 (E_RNA) where: Base-Base interactions energy: -393.918 where: short stacking energy: -161.200 Base-Backbone interact. energy: 0.689 local terms energy: -224.866562 where: bonds (distance) C4'-P energy: -37.849 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: -126.000 (S_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: 305 Temperature: 1.350000 Total energy: -704.652364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.652364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.852364 (E_RNA) where: Base-Base interactions energy: -389.283 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.459 local terms energy: -187.110928 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1059.007713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.007713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.407713 (E_RNA) where: Base-Base interactions energy: -651.136 where: short stacking energy: -271.803 Base-Backbone interact. energy: -0.182 local terms energy: -278.089696 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -59.598 flat angles C4'-P-C4' energy: -57.813 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -69.237 Dist. restrs. and SS energy: -129.600 (S_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: 306 Temperature: 0.950000 Total energy: -994.864445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.864445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.264445 (E_RNA) where: Base-Base interactions energy: -586.241 where: short stacking energy: -258.687 Base-Backbone interact. energy: -0.623 local terms energy: -278.400489 where: bonds (distance) C4'-P energy: -54.280 bonds (distance) P-C4' energy: -52.306 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -75.692 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1000.939682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.939682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.339682 (E_RNA) where: Base-Base interactions energy: -628.346 where: short stacking energy: -271.971 Base-Backbone interact. energy: -0.771 local terms energy: -260.222321 where: bonds (distance) C4'-P energy: -51.010 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -72.087 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -946.854783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.854783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.254783 (E_RNA) where: Base-Base interactions energy: -552.531 where: short stacking energy: -233.267 Base-Backbone interact. energy: -0.963 local terms energy: -263.761089 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -59.902 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -60.379 Dist. restrs. and SS energy: -129.600 (S_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: 306 Temperature: 1.100000 Total energy: -887.945061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.945061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.145061 (E_RNA) where: Base-Base interactions energy: -522.589 where: short stacking energy: -221.129 Base-Backbone interact. energy: -0.184 local terms energy: -237.372795 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -58.697 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -917.828168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.828168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.428168 (E_RNA) where: Base-Base interactions energy: -557.928 where: short stacking energy: -242.472 Base-Backbone interact. energy: 1.331 local terms energy: -256.830985 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -68.614 Dist. restrs. and SS energy: -104.400 (S_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: 306 Temperature: 1.200000 Total energy: -894.714478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.714478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.714478 (E_RNA) where: Base-Base interactions energy: -519.177 where: short stacking energy: -209.833 Base-Backbone interact. energy: -0.816 local terms energy: -248.722139 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -53.068 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -56.767 Dist. restrs. and SS energy: -126.000 (S_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: 306 Temperature: 1.250000 Total energy: -771.492612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.492612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.692612 (E_RNA) where: Base-Base interactions energy: -432.720 where: short stacking energy: -174.742 Base-Backbone interact. energy: -0.894 local terms energy: -210.078448 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -732.645969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.645969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.445969 (E_RNA) where: Base-Base interactions energy: -400.595 where: short stacking energy: -172.858 Base-Backbone interact. energy: -1.134 local terms energy: -206.717565 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: -124.200 (S_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: 306 Temperature: 1.350000 Total energy: -713.527167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.527167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.927167 (E_RNA) where: Base-Base interactions energy: -409.176 where: short stacking energy: -150.267 Base-Backbone interact. energy: -1.180 local terms energy: -173.570880 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1047.920547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.920547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.320547 (E_RNA) where: Base-Base interactions energy: -637.234 where: short stacking energy: -269.606 Base-Backbone interact. energy: -0.694 local terms energy: -280.392988 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -66.821 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -71.553 Dist. restrs. and SS energy: -129.600 (S_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: 307 Temperature: 0.950000 Total energy: -1041.771380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.771380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.171380 (E_RNA) where: Base-Base interactions energy: -642.150 where: short stacking energy: -279.960 Base-Backbone interact. energy: -0.726 local terms energy: -287.294758 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -59.773 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -85.468 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -983.369048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.369048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.569048 (E_RNA) where: Base-Base interactions energy: -576.857 where: short stacking energy: -259.765 Base-Backbone interact. energy: 1.325 local terms energy: -280.036883 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -60.903 flat angles P-C4'-P energy: -43.707 tors. eta vs tors. theta energy: -76.959 Dist. restrs. and SS energy: -127.800 (S_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: 307 Temperature: 1.050000 Total energy: -917.736995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.736995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.136995 (E_RNA) where: Base-Base interactions energy: -525.022 where: short stacking energy: -225.198 Base-Backbone interact. energy: -0.671 local terms energy: -262.444612 where: bonds (distance) C4'-P energy: -58.951 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -64.640 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -902.580182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.580182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.780182 (E_RNA) where: Base-Base interactions energy: -519.631 where: short stacking energy: -232.529 Base-Backbone interact. energy: -1.492 local terms energy: -253.656686 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -57.946 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -919.291012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.291012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.291012 (E_RNA) where: Base-Base interactions energy: -547.965 where: short stacking energy: -240.864 Base-Backbone interact. energy: -0.286 local terms energy: -263.040052 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -48.098 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -41.270 tors. eta vs tors. theta energy: -68.646 Dist. restrs. and SS energy: -108.000 (S_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: 307 Temperature: 1.200000 Total energy: -885.221316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.221316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.421316 (E_RNA) where: Base-Base interactions energy: -508.068 where: short stacking energy: -215.008 Base-Backbone interact. energy: 0.879 local terms energy: -250.231984 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -60.201 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -757.490538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.490538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.290538 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.574 local terms energy: -205.524104 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -730.718306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.718306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.518306 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -178.043 Base-Backbone interact. energy: 0.051 local terms energy: -215.317088 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: -124.200 (S_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: 307 Temperature: 1.350000 Total energy: -716.943357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.943357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.743357 (E_RNA) where: Base-Base interactions energy: -390.093 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.436 local terms energy: -202.213882 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -55.678 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1037.978550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.978550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.378550 (E_RNA) where: Base-Base interactions energy: -633.274 where: short stacking energy: -276.271 Base-Backbone interact. energy: -0.302 local terms energy: -292.802632 where: bonds (distance) C4'-P energy: -54.150 bonds (distance) P-C4' energy: -53.861 flat angles C4'-P-C4' energy: -60.969 flat angles P-C4'-P energy: -42.983 tors. eta vs tors. theta energy: -80.840 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1043.403201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.403201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.803201 (E_RNA) where: Base-Base interactions energy: -631.587 where: short stacking energy: -260.354 Base-Backbone interact. energy: -1.415 local terms energy: -280.801394 where: bonds (distance) C4'-P energy: -49.733 bonds (distance) P-C4' energy: -57.441 flat angles C4'-P-C4' energy: -58.048 flat angles P-C4'-P energy: -47.194 tors. eta vs tors. theta energy: -68.386 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -965.572081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.572081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.772081 (E_RNA) where: Base-Base interactions energy: -564.117 where: short stacking energy: -235.890 Base-Backbone interact. energy: 1.252 local terms energy: -274.907146 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -58.134 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -69.441 Dist. restrs. and SS energy: -127.800 (S_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: 308 Temperature: 1.050000 Total energy: -921.065394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.065394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.465394 (E_RNA) where: Base-Base interactions energy: -534.003 where: short stacking energy: -221.875 Base-Backbone interact. energy: 1.287 local terms energy: -258.749184 where: bonds (distance) C4'-P energy: -50.862 bonds (distance) P-C4' energy: -56.121 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -60.264 Dist. restrs. and SS energy: -129.600 (S_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: 308 Temperature: 1.100000 Total energy: -920.751726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.751726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.751726 (E_RNA) where: Base-Base interactions energy: -561.352 where: short stacking energy: -250.398 Base-Backbone interact. energy: -0.252 local terms energy: -251.147571 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -69.818 Dist. restrs. and SS energy: -108.000 (S_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: -885.432536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.432536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.632536 (E_RNA) where: Base-Base interactions energy: -519.756 where: short stacking energy: -225.641 Base-Backbone interact. energy: -1.236 local terms energy: -236.641098 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -55.935 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -56.550 Dist. restrs. and SS energy: -127.800 (S_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: 308 Temperature: 1.200000 Total energy: -872.495487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.495487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.695487 (E_RNA) where: Base-Base interactions energy: -513.913 where: short stacking energy: -198.943 Base-Backbone interact. energy: -0.349 local terms energy: -239.433097 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -55.338 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -777.110610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.110610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.310610 (E_RNA) where: Base-Base interactions energy: -444.808 where: short stacking energy: -179.486 Base-Backbone interact. energy: -0.457 local terms energy: -204.045211 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -722.875943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.875943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.875943 (E_RNA) where: Base-Base interactions energy: -390.066 where: short stacking energy: -156.075 Base-Backbone interact. energy: -1.152 local terms energy: -205.658161 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: -126.000 (S_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: 308 Temperature: 1.350000 Total energy: -716.701501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.701501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.701501 (E_RNA) where: Base-Base interactions energy: -393.978 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.693 local terms energy: -196.030009 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: -126.000 (S_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: 309 Temperature: 0.900000 Total energy: -1050.518793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.518793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.918793 (E_RNA) where: Base-Base interactions energy: -642.749 where: short stacking energy: -281.275 Base-Backbone interact. energy: -0.793 local terms energy: -295.377239 where: bonds (distance) C4'-P energy: -59.622 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -63.570 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -78.525 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1038.234805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.234805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.434805 (E_RNA) where: Base-Base interactions energy: -630.485 where: short stacking energy: -275.518 Base-Backbone interact. energy: -0.758 local terms energy: -279.191840 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -55.719 flat angles C4'-P-C4' energy: -61.005 flat angles P-C4'-P energy: -38.931 tors. eta vs tors. theta energy: -72.073 Dist. restrs. and SS energy: -127.800 (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: 309 Temperature: 1.000000 Total energy: -986.038614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.038614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.238614 (E_RNA) where: Base-Base interactions energy: -584.479 where: short stacking energy: -245.981 Base-Backbone interact. energy: -0.687 local terms energy: -273.072803 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -48.441 tors. eta vs tors. theta energy: -71.073 Dist. restrs. and SS energy: -127.800 (S_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: 309 Temperature: 1.050000 Total energy: -920.488202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.488202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.888202 (E_RNA) where: Base-Base interactions energy: -535.351 where: short stacking energy: -226.968 Base-Backbone interact. energy: 0.200 local terms energy: -255.737377 where: bonds (distance) C4'-P energy: -52.020 bonds (distance) P-C4' energy: -54.629 flat angles C4'-P-C4' energy: -51.218 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -59.891 Dist. restrs. and SS energy: -129.600 (S_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: 309 Temperature: 1.100000 Total energy: -917.077570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.077570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.677570 (E_RNA) where: Base-Base interactions energy: -561.168 where: short stacking energy: -243.163 Base-Backbone interact. energy: 0.872 local terms energy: -252.381406 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -56.510 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -68.872 Dist. restrs. and SS energy: -104.400 (S_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: 309 Temperature: 1.150000 Total energy: -891.460132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.460132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.860132 (E_RNA) where: Base-Base interactions energy: -527.958 where: short stacking energy: -208.630 Base-Backbone interact. energy: 1.890 local terms energy: -235.792894 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -54.703 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: -129.600 (S_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: -872.849796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.849796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.049796 (E_RNA) where: Base-Base interactions energy: -520.570 where: short stacking energy: -218.182 Base-Backbone interact. energy: 2.600 local terms energy: -227.079779 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -760.335494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.335494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.335494 (E_RNA) where: Base-Base interactions energy: -418.621 where: short stacking energy: -158.368 Base-Backbone interact. energy: -1.241 local terms energy: -214.472962 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: -126.000 (S_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: 309 Temperature: 1.300000 Total energy: -723.980800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.980800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.380800 (E_RNA) where: Base-Base interactions energy: -392.877 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.132 local terms energy: -201.372693 where: bonds (distance) C4'-P energy: -37.906 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: -129.600 (S_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: 309 Temperature: 1.350000 Total energy: -721.303143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.303143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.703143 (E_RNA) where: Base-Base interactions energy: -413.921 where: short stacking energy: -180.944 Base-Backbone interact. energy: 4.106 local terms energy: -190.888280 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: -120.600 (S_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: 310 Temperature: 0.900000 Total energy: -1038.376946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.376946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.576946 (E_RNA) where: Base-Base interactions energy: -634.801 where: short stacking energy: -277.262 Base-Backbone interact. energy: 0.097 local terms energy: -293.873015 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -65.401 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -78.373 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1037.009598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.009598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.409598 (E_RNA) where: Base-Base interactions energy: -611.667 where: short stacking energy: -255.229 Base-Backbone interact. energy: -0.981 local terms energy: -294.761698 where: bonds (distance) C4'-P energy: -58.041 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -65.599 flat angles P-C4'-P energy: -43.562 tors. eta vs tors. theta energy: -78.420 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -974.278167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.278167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.678167 (E_RNA) where: Base-Base interactions energy: -567.570 where: short stacking energy: -229.792 Base-Backbone interact. energy: -1.113 local terms energy: -275.995699 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -57.065 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -68.965 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -922.290342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.290342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.290342 (E_RNA) where: Base-Base interactions energy: -531.558 where: short stacking energy: -224.265 Base-Backbone interact. energy: -0.987 local terms energy: -263.745804 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -61.079 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -61.757 Dist. restrs. and SS energy: -126.000 (S_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: 310 Temperature: 1.100000 Total energy: -919.112355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.112355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.312355 (E_RNA) where: Base-Base interactions energy: -545.506 where: short stacking energy: -236.464 Base-Backbone interact. energy: -0.714 local terms energy: -245.092414 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -904.029669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.029669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.429669 (E_RNA) where: Base-Base interactions energy: -537.112 where: short stacking energy: -234.019 Base-Backbone interact. energy: -0.138 local terms energy: -264.179225 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -71.937 Dist. restrs. and SS energy: -102.600 (S_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: 310 Temperature: 1.200000 Total energy: -888.784044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.784044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.184044 (E_RNA) where: Base-Base interactions energy: -518.746 where: short stacking energy: -210.742 Base-Backbone interact. energy: 3.478 local terms energy: -243.916766 where: bonds (distance) C4'-P energy: -59.115 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -55.473 Dist. restrs. and SS energy: -129.600 (S_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: 310 Temperature: 1.250000 Total energy: -800.290335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.290335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.290335 (E_RNA) where: Base-Base interactions energy: -460.671 where: short stacking energy: -182.823 Base-Backbone interact. energy: -0.346 local terms energy: -213.273354 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -56.642 flat angles C4'-P-C4' energy: -50.394 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: -126.000 (S_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: 310 Temperature: 1.300000 Total energy: -756.311729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.311729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.711729 (E_RNA) where: Base-Base interactions energy: -438.768 where: short stacking energy: -195.839 Base-Backbone interact. energy: -0.117 local terms energy: -187.826516 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -688.099487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.099487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.299487 (E_RNA) where: Base-Base interactions energy: -371.030 where: short stacking energy: -140.929 Base-Backbone interact. energy: 6.590 local terms energy: -195.858726 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -55.605 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: -127.800 (S_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: 311 Temperature: 0.900000 Total energy: -1017.238530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.238530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.838530 (E_RNA) where: Base-Base interactions energy: -627.273 where: short stacking energy: -272.589 Base-Backbone interact. energy: -0.510 local terms energy: -276.055732 where: bonds (distance) C4'-P energy: -49.275 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -59.964 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -74.675 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1032.420779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.420779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.820779 (E_RNA) where: Base-Base interactions energy: -627.452 where: short stacking energy: -258.464 Base-Backbone interact. energy: -0.514 local terms energy: -274.854932 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -59.027 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -74.360 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -974.377911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.377911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.577911 (E_RNA) where: Base-Base interactions energy: -574.805 where: short stacking energy: -244.243 Base-Backbone interact. energy: -1.086 local terms energy: -270.686859 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -58.569 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -69.914 Dist. restrs. and SS energy: -127.800 (S_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: 311 Temperature: 1.050000 Total energy: -953.673548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.673548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.073548 (E_RNA) where: Base-Base interactions energy: -554.036 where: short stacking energy: -245.655 Base-Backbone interact. energy: -1.271 local terms energy: -268.766063 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -55.687 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -71.519 Dist. restrs. and SS energy: -129.600 (S_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: 311 Temperature: 1.100000 Total energy: -901.201654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.201654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.401654 (E_RNA) where: Base-Base interactions energy: -520.476 where: short stacking energy: -223.866 Base-Backbone interact. energy: -0.181 local terms energy: -252.744034 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -51.046 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -65.302 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -894.640523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.640523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.840523 (E_RNA) where: Base-Base interactions energy: -511.657 where: short stacking energy: -209.750 Base-Backbone interact. energy: -0.801 local terms energy: -254.382519 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -59.731 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -877.091455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.091455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.891455 (E_RNA) where: Base-Base interactions energy: -525.358 where: short stacking energy: -217.492 Base-Backbone interact. energy: -0.383 local terms energy: -245.150532 where: bonds (distance) C4'-P energy: -52.459 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -57.796 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -746.333443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.333443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.733443 (E_RNA) where: Base-Base interactions energy: -406.535 where: short stacking energy: -167.326 Base-Backbone interact. energy: -1.412 local terms energy: -217.787143 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: -120.600 (S_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: 311 Temperature: 1.300000 Total energy: -732.236576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.236576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.636576 (E_RNA) where: Base-Base interactions energy: -400.244 where: short stacking energy: -157.438 Base-Backbone interact. energy: -1.134 local terms energy: -201.259231 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -689.955194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.955194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.355194 (E_RNA) where: Base-Base interactions energy: -369.773 where: short stacking energy: -154.488 Base-Backbone interact. energy: -0.064 local terms energy: -199.518056 where: bonds (distance) C4'-P energy: -47.907 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -44.108 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1046.259866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.259866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.459866 (E_RNA) where: Base-Base interactions energy: -629.922 where: short stacking energy: -265.896 Base-Backbone interact. energy: 1.089 local terms energy: -289.626878 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -57.275 flat angles C4'-P-C4' energy: -60.866 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -72.685 Dist. restrs. and SS energy: -127.800 (S_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: 312 Temperature: 0.950000 Total energy: -1006.609682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.609682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.009682 (E_RNA) where: Base-Base interactions energy: -622.294 where: short stacking energy: -267.653 Base-Backbone interact. energy: -1.712 local terms energy: -271.003623 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -52.460 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -64.521 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -996.307009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.307009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.307009 (E_RNA) where: Base-Base interactions energy: -595.687 where: short stacking energy: -261.609 Base-Backbone interact. energy: -0.403 local terms energy: -274.216841 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -55.940 flat angles C4'-P-C4' energy: -60.757 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -71.332 Dist. restrs. and SS energy: -126.000 (S_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: 312 Temperature: 1.050000 Total energy: -958.283117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.283117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.683117 (E_RNA) where: Base-Base interactions energy: -551.188 where: short stacking energy: -242.478 Base-Backbone interact. energy: -0.426 local terms energy: -277.069336 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -56.598 flat angles C4'-P-C4' energy: -50.223 flat angles P-C4'-P energy: -50.347 tors. eta vs tors. theta energy: -68.550 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -908.200320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.200320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.200320 (E_RNA) where: Base-Base interactions energy: -514.170 where: short stacking energy: -225.533 Base-Backbone interact. energy: -0.420 local terms energy: -267.609928 where: bonds (distance) C4'-P energy: -61.701 bonds (distance) P-C4' energy: -58.269 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -59.478 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -877.420641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.420641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.620641 (E_RNA) where: Base-Base interactions energy: -510.707 where: short stacking energy: -214.310 Base-Backbone interact. energy: -0.422 local terms energy: -238.492218 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -59.804 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -56.380 Dist. restrs. and SS energy: -127.800 (S_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: 312 Temperature: 1.200000 Total energy: -833.807936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.807936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.407936 (E_RNA) where: Base-Base interactions energy: -500.199 where: short stacking energy: -207.282 Base-Backbone interact. energy: 0.432 local terms energy: -229.640732 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: -104.400 (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: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -750.034277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.034277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.834277 (E_RNA) where: Base-Base interactions energy: -412.379 where: short stacking energy: -170.213 Base-Backbone interact. energy: 1.607 local terms energy: -215.063086 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: -124.200 (S_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: 312 Temperature: 1.300000 Total energy: -721.699245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.699245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.899245 (E_RNA) where: Base-Base interactions energy: -403.174 where: short stacking energy: -156.223 Base-Backbone interact. energy: 1.021 local terms energy: -191.746439 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -708.892290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.892290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.892290 (E_RNA) where: Base-Base interactions energy: -391.088 where: short stacking energy: -165.038 Base-Backbone interact. energy: 0.736 local terms energy: -192.540672 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -48.182 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1039.356174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.356174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.556174 (E_RNA) where: Base-Base interactions energy: -625.668 where: short stacking energy: -257.933 Base-Backbone interact. energy: -1.206 local terms energy: -284.682622 where: bonds (distance) C4'-P energy: -55.917 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -60.570 flat angles P-C4'-P energy: -40.289 tors. eta vs tors. theta energy: -73.697 Dist. restrs. and SS energy: -127.800 (S_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: -1009.271371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.271371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.671371 (E_RNA) where: Base-Base interactions energy: -618.140 where: short stacking energy: -261.732 Base-Backbone interact. energy: -0.888 local terms energy: -278.643316 where: bonds (distance) C4'-P energy: -55.281 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -60.959 flat angles P-C4'-P energy: -42.778 tors. eta vs tors. theta energy: -78.064 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -975.771273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.771273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.171273 (E_RNA) where: Base-Base interactions energy: -577.403 where: short stacking energy: -242.843 Base-Backbone interact. energy: 1.967 local terms energy: -270.735213 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -62.143 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -67.396 Dist. restrs. and SS energy: -129.600 (S_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: 313 Temperature: 1.050000 Total energy: -964.446459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.446459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.646459 (E_RNA) where: Base-Base interactions energy: -566.128 where: short stacking energy: -241.007 Base-Backbone interact. energy: -0.520 local terms energy: -269.998641 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -72.853 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -904.682559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.682559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.882559 (E_RNA) where: Base-Base interactions energy: -522.966 where: short stacking energy: -225.427 Base-Backbone interact. energy: -0.373 local terms energy: -253.543796 where: bonds (distance) C4'-P energy: -48.415 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -63.342 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -59.322 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -909.515277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.515277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.915277 (E_RNA) where: Base-Base interactions energy: -540.321 where: short stacking energy: -239.621 Base-Backbone interact. energy: -0.515 local terms energy: -239.079269 where: bonds (distance) C4'-P energy: -48.738 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -60.733 Dist. restrs. and SS energy: -129.600 (S_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: 313 Temperature: 1.200000 Total energy: -820.712231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.712231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.512231 (E_RNA) where: Base-Base interactions energy: -471.930 where: short stacking energy: -217.643 Base-Backbone interact. energy: 1.765 local terms energy: -244.346540 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -50.124 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -55.557 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -764.229251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.229251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.829251 (E_RNA) where: Base-Base interactions energy: -428.870 where: short stacking energy: -192.965 Base-Backbone interact. energy: 0.363 local terms energy: -213.322693 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -53.148 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -725.641667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.641667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.641667 (E_RNA) where: Base-Base interactions energy: -400.743 where: short stacking energy: -163.356 Base-Backbone interact. energy: 2.130 local terms energy: -201.028661 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -710.994387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.994387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.794387 (E_RNA) where: Base-Base interactions energy: -391.391 where: short stacking energy: -167.273 Base-Backbone interact. energy: 3.047 local terms energy: -198.450157 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1056.559779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.559779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.759779 (E_RNA) where: Base-Base interactions energy: -638.280 where: short stacking energy: -275.835 Base-Backbone interact. energy: 1.354 local terms energy: -291.833421 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -59.056 flat angles P-C4'-P energy: -41.009 tors. eta vs tors. theta energy: -81.354 Dist. restrs. and SS energy: -127.800 (S_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: -1030.147698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.147698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.147698 (E_RNA) where: Base-Base interactions energy: -633.820 where: short stacking energy: -263.327 Base-Backbone interact. energy: -1.170 local terms energy: -287.157890 where: bonds (distance) C4'-P energy: -53.484 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -43.531 tors. eta vs tors. theta energy: -78.871 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -991.752432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.752432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.752432 (E_RNA) where: Base-Base interactions energy: -604.696 where: short stacking energy: -256.512 Base-Backbone interact. energy: -0.283 local terms energy: -260.773849 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -65.365 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -940.902903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.902903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.102903 (E_RNA) where: Base-Base interactions energy: -567.038 where: short stacking energy: -222.990 Base-Backbone interact. energy: -0.926 local terms energy: -245.139475 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -49.312 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -57.300 Dist. restrs. and SS energy: -127.800 (S_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: 314 Temperature: 1.100000 Total energy: -924.529519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.529519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.929519 (E_RNA) where: Base-Base interactions energy: -538.958 where: short stacking energy: -216.984 Base-Backbone interact. energy: -1.786 local terms energy: -254.185167 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -58.217 Dist. restrs. and SS energy: -129.600 (S_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: 314 Temperature: 1.150000 Total energy: -892.341700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.341700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.341700 (E_RNA) where: Base-Base interactions energy: -527.280 where: short stacking energy: -230.183 Base-Backbone interact. energy: 1.332 local terms energy: -240.393911 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -57.195 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -842.313949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.313949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.113949 (E_RNA) where: Base-Base interactions energy: -489.509 where: short stacking energy: -223.838 Base-Backbone interact. energy: -0.822 local terms energy: -245.783107 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -61.865 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -754.468378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.468378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.868378 (E_RNA) where: Base-Base interactions energy: -421.023 where: short stacking energy: -154.060 Base-Backbone interact. energy: 0.627 local terms energy: -204.472132 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: -129.600 (S_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: 314 Temperature: 1.300000 Total energy: -746.065389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.065389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.265389 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.593 local terms energy: -214.233752 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -700.885358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.885358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.485358 (E_RNA) where: Base-Base interactions energy: -378.378 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.418 local terms energy: -199.689506 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1073.700626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.700626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.900626 (E_RNA) where: Base-Base interactions energy: -640.857 where: short stacking energy: -286.303 Base-Backbone interact. energy: -0.346 local terms energy: -304.697508 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -61.277 flat angles C4'-P-C4' energy: -68.998 flat angles P-C4'-P energy: -37.161 tors. eta vs tors. theta energy: -81.799 Dist. restrs. and SS energy: -127.800 (S_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: 315 Temperature: 0.950000 Total energy: -1003.712420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.712420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.112420 (E_RNA) where: Base-Base interactions energy: -626.994 where: short stacking energy: -260.383 Base-Backbone interact. energy: -0.430 local terms energy: -264.688445 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -53.732 flat angles P-C4'-P energy: -40.762 tors. eta vs tors. theta energy: -73.669 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -970.667266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.667266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.667266 (E_RNA) where: Base-Base interactions energy: -576.800 where: short stacking energy: -242.932 Base-Backbone interact. energy: -0.491 local terms energy: -267.376590 where: bonds (distance) C4'-P energy: -53.851 bonds (distance) P-C4' energy: -65.340 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -64.288 Dist. restrs. and SS energy: -126.000 (S_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: -950.898627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.898627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.898627 (E_RNA) where: Base-Base interactions energy: -569.818 where: short stacking energy: -234.263 Base-Backbone interact. energy: -1.125 local terms energy: -253.955382 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -67.809 Dist. restrs. and SS energy: -126.000 (S_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: -932.615290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.615290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.815290 (E_RNA) where: Base-Base interactions energy: -541.163 where: short stacking energy: -224.003 Base-Backbone interact. energy: -1.131 local terms energy: -262.520922 where: bonds (distance) C4'-P energy: -46.956 bonds (distance) P-C4' energy: -55.417 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -65.149 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -886.286467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.286467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.686467 (E_RNA) where: Base-Base interactions energy: -526.310 where: short stacking energy: -228.552 Base-Backbone interact. energy: -0.348 local terms energy: -239.028446 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -841.690612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.690612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.490612 (E_RNA) where: Base-Base interactions energy: -499.052 where: short stacking energy: -221.194 Base-Backbone interact. energy: -0.731 local terms energy: -235.707067 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -55.038 flat angles P-C4'-P energy: -39.181 tors. eta vs tors. theta energy: -61.372 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -766.279658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.279658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.079658 (E_RNA) where: Base-Base interactions energy: -421.657 where: short stacking energy: -173.614 Base-Backbone interact. energy: -0.578 local terms energy: -219.844770 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: -124.200 (S_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: 315 Temperature: 1.300000 Total energy: -723.380508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.380508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.380508 (E_RNA) where: Base-Base interactions energy: -384.963 where: short stacking energy: -166.586 Base-Backbone interact. energy: 2.574 local terms energy: -214.991628 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: -126.000 (S_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: 315 Temperature: 1.350000 Total energy: -731.374549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.374549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.374549 (E_RNA) where: Base-Base interactions energy: -402.487 where: short stacking energy: -163.094 Base-Backbone interact. energy: -1.697 local terms energy: -201.190516 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1026.672803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.672803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.072803 (E_RNA) where: Base-Base interactions energy: -627.357 where: short stacking energy: -265.334 Base-Backbone interact. energy: -0.660 local terms energy: -287.055125 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -62.966 flat angles C4'-P-C4' energy: -57.741 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -74.735 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1047.499362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.499362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.899362 (E_RNA) where: Base-Base interactions energy: -630.988 where: short stacking energy: -273.887 Base-Backbone interact. energy: -1.219 local terms energy: -285.692197 where: bonds (distance) C4'-P energy: -56.188 bonds (distance) P-C4' energy: -53.442 flat angles C4'-P-C4' energy: -61.252 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -74.105 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -962.227055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.227055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.427055 (E_RNA) where: Base-Base interactions energy: -582.761 where: short stacking energy: -253.623 Base-Backbone interact. energy: 2.765 local terms energy: -254.430462 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -50.977 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -75.983 Dist. restrs. and SS energy: -127.800 (S_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: 316 Temperature: 1.050000 Total energy: -949.252713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.252713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.652713 (E_RNA) where: Base-Base interactions energy: -556.281 where: short stacking energy: -229.427 Base-Backbone interact. energy: -1.406 local terms energy: -261.965745 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -40.586 tors. eta vs tors. theta energy: -59.155 Dist. restrs. and SS energy: -129.600 (S_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: 316 Temperature: 1.100000 Total energy: -940.089840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.089840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.489840 (E_RNA) where: Base-Base interactions energy: -551.098 where: short stacking energy: -220.221 Base-Backbone interact. energy: -0.765 local terms energy: -258.627630 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -60.532 Dist. restrs. and SS energy: -129.600 (S_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: 316 Temperature: 1.150000 Total energy: -894.425073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.425073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.625073 (E_RNA) where: Base-Base interactions energy: -514.939 where: short stacking energy: -214.852 Base-Backbone interact. energy: -1.973 local terms energy: -249.713083 where: bonds (distance) C4'-P energy: -55.787 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -58.741 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -52.282 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -814.748553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.748553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.748553 (E_RNA) where: Base-Base interactions energy: -446.127 where: short stacking energy: -193.737 Base-Backbone interact. energy: 2.375 local terms energy: -244.995654 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -59.212 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: -126.000 (S_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: 316 Temperature: 1.250000 Total energy: -829.542893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.542893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.342893 (E_RNA) where: Base-Base interactions energy: -495.955 where: short stacking energy: -205.415 Base-Backbone interact. energy: 0.429 local terms energy: -227.817083 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -28.809 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: -106.200 (S_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: 316 Temperature: 1.300000 Total energy: -752.261063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.261063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.661063 (E_RNA) where: Base-Base interactions energy: -429.149 where: short stacking energy: -177.902 Base-Backbone interact. energy: 1.929 local terms energy: -195.440442 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: -129.600 (S_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: 316 Temperature: 1.350000 Total energy: -732.454551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.454551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.454551 (E_RNA) where: Base-Base interactions energy: -409.979 where: short stacking energy: -171.561 Base-Backbone interact. energy: -0.586 local terms energy: -195.890455 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1039.932838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.932838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.132838 (E_RNA) where: Base-Base interactions energy: -637.045 where: short stacking energy: -284.137 Base-Backbone interact. energy: -1.148 local terms energy: -291.939987 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -63.135 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -75.799 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1042.509530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.509530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.709530 (E_RNA) where: Base-Base interactions energy: -625.990 where: short stacking energy: -277.719 Base-Backbone interact. energy: -0.549 local terms energy: -288.170697 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -65.126 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -75.623 Dist. restrs. and SS energy: -127.800 (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: 317 Temperature: 1.000000 Total energy: -998.681115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.681115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.081115 (E_RNA) where: Base-Base interactions energy: -587.386 where: short stacking energy: -240.323 Base-Backbone interact. energy: -2.325 local terms energy: -279.370943 where: bonds (distance) C4'-P energy: -60.190 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -60.146 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -71.172 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -962.915933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.915933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.115933 (E_RNA) where: Base-Base interactions energy: -565.626 where: short stacking energy: -250.238 Base-Backbone interact. energy: -0.719 local terms energy: -268.770659 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -50.209 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -65.095 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -944.918668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.918668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.918668 (E_RNA) where: Base-Base interactions energy: -561.418 where: short stacking energy: -247.211 Base-Backbone interact. energy: -1.355 local terms energy: -256.145581 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -62.104 Dist. restrs. and SS energy: -126.000 (S_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: 317 Temperature: 1.150000 Total energy: -917.112707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.112707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.112707 (E_RNA) where: Base-Base interactions energy: -546.522 where: short stacking energy: -228.333 Base-Backbone interact. energy: 1.105 local terms energy: -245.696443 where: bonds (distance) C4'-P energy: -45.462 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -65.099 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -63.321 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -885.967148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.967148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.967148 (E_RNA) where: Base-Base interactions energy: -511.656 where: short stacking energy: -220.435 Base-Backbone interact. energy: -0.211 local terms energy: -248.099478 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -56.978 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -53.999 Dist. restrs. and SS energy: -126.000 (S_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: 317 Temperature: 1.250000 Total energy: -759.388694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.388694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.588694 (E_RNA) where: Base-Base interactions energy: -441.766 where: short stacking energy: -180.910 Base-Backbone interact. energy: 1.135 local terms energy: -190.957631 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -801.302066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.302066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.102066 (E_RNA) where: Base-Base interactions energy: -477.292 where: short stacking energy: -190.727 Base-Backbone interact. energy: 1.432 local terms energy: -219.241902 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: -106.200 (S_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: 317 Temperature: 1.350000 Total energy: -715.823750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.823750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.623750 (E_RNA) where: Base-Base interactions energy: -392.710 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.036 local terms energy: -198.877373 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -59.939 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1055.685075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.685075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.885075 (E_RNA) where: Base-Base interactions energy: -635.256 where: short stacking energy: -267.610 Base-Backbone interact. energy: 0.077 local terms energy: -292.706201 where: bonds (distance) C4'-P energy: -57.702 bonds (distance) P-C4' energy: -54.904 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -43.630 tors. eta vs tors. theta energy: -74.288 Dist. restrs. and SS energy: -127.800 (S_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: 318 Temperature: 0.950000 Total energy: -1020.873370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.873370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.473370 (E_RNA) where: Base-Base interactions energy: -619.841 where: short stacking energy: -289.280 Base-Backbone interact. energy: -0.165 local terms energy: -287.468121 where: bonds (distance) C4'-P energy: -56.883 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -60.846 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -82.606 Dist. restrs. and SS energy: -113.400 (S_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: 318 Temperature: 1.000000 Total energy: -973.010780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.010780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.410780 (E_RNA) where: Base-Base interactions energy: -568.312 where: short stacking energy: -245.142 Base-Backbone interact. energy: 1.393 local terms energy: -276.492006 where: bonds (distance) C4'-P energy: -49.927 bonds (distance) P-C4' energy: -59.963 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -64.835 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -960.111829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.111829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.511829 (E_RNA) where: Base-Base interactions energy: -575.371 where: short stacking energy: -246.736 Base-Backbone interact. energy: -2.048 local terms energy: -253.092527 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -74.646 Dist. restrs. and SS energy: -129.600 (S_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: 318 Temperature: 1.100000 Total energy: -940.502272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.502272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.502272 (E_RNA) where: Base-Base interactions energy: -570.054 where: short stacking energy: -252.895 Base-Backbone interact. energy: -1.236 local terms energy: -243.211429 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -69.817 Dist. restrs. and SS energy: -126.000 (S_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: 318 Temperature: 1.150000 Total energy: -902.707988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.707988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.907988 (E_RNA) where: Base-Base interactions energy: -528.313 where: short stacking energy: -222.225 Base-Backbone interact. energy: 2.473 local terms energy: -249.067343 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -56.874 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -60.136 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -886.454167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.454167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.454167 (E_RNA) where: Base-Base interactions energy: -534.336 where: short stacking energy: -224.558 Base-Backbone interact. energy: 0.632 local terms energy: -226.750062 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -57.366 Dist. restrs. and SS energy: -126.000 (S_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: 318 Temperature: 1.250000 Total energy: -731.354953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.354953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.154953 (E_RNA) where: Base-Base interactions energy: -414.573 where: short stacking energy: -188.339 Base-Backbone interact. energy: -1.069 local terms energy: -191.512650 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: -124.200 (S_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: 318 Temperature: 1.300000 Total energy: -754.313441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.313441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.113441 (E_RNA) where: Base-Base interactions energy: -419.852 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.696 local terms energy: -209.566137 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -52.056 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -29.067 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -653.915612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.915612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.515612 (E_RNA) where: Base-Base interactions energy: -363.245 where: short stacking energy: -159.369 Base-Backbone interact. energy: 0.363 local terms energy: -186.633934 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1050.315253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.315253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.315253 (E_RNA) where: Base-Base interactions energy: -637.228 where: short stacking energy: -270.617 Base-Backbone interact. energy: 0.219 local terms energy: -287.306570 where: bonds (distance) C4'-P energy: -57.311 bonds (distance) P-C4' energy: -54.265 flat angles C4'-P-C4' energy: -60.591 flat angles P-C4'-P energy: -47.349 tors. eta vs tors. theta energy: -67.789 Dist. restrs. and SS energy: -126.000 (S_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: 319 Temperature: 0.950000 Total energy: -1033.192285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.192285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.392285 (E_RNA) where: Base-Base interactions energy: -622.468 where: short stacking energy: -275.250 Base-Backbone interact. energy: -0.563 local terms energy: -300.360523 where: bonds (distance) C4'-P energy: -58.999 bonds (distance) P-C4' energy: -57.412 flat angles C4'-P-C4' energy: -64.901 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -85.132 Dist. restrs. and SS energy: -109.800 (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: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -992.600529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.600529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.000529 (E_RNA) where: Base-Base interactions energy: -600.522 where: short stacking energy: -258.701 Base-Backbone interact. energy: 0.040 local terms energy: -262.518490 where: bonds (distance) C4'-P energy: -59.515 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -66.511 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -960.355530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.355530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.355530 (E_RNA) where: Base-Base interactions energy: -566.890 where: short stacking energy: -241.795 Base-Backbone interact. energy: 0.936 local terms energy: -268.401472 where: bonds (distance) C4'-P energy: -46.572 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -63.109 flat angles P-C4'-P energy: -43.448 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -941.603548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.603548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.003548 (E_RNA) where: Base-Base interactions energy: -557.092 where: short stacking energy: -246.104 Base-Backbone interact. energy: 1.243 local terms energy: -256.154224 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -53.457 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -884.275766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.275766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.675766 (E_RNA) where: Base-Base interactions energy: -531.873 where: short stacking energy: -213.865 Base-Backbone interact. energy: 0.815 local terms energy: -223.617939 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: -129.600 (S_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: 319 Temperature: 1.200000 Total energy: -896.210509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.210509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.610509 (E_RNA) where: Base-Base interactions energy: -528.690 where: short stacking energy: -219.702 Base-Backbone interact. energy: -0.383 local terms energy: -237.537391 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -57.688 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -777.135383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.135383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.135383 (E_RNA) where: Base-Base interactions energy: -424.587 where: short stacking energy: -167.293 Base-Backbone interact. energy: -1.396 local terms energy: -225.152398 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -45.845 Dist. restrs. and SS energy: -126.000 (S_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: 319 Temperature: 1.300000 Total energy: -711.950006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.950006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.350006 (E_RNA) where: Base-Base interactions energy: -383.415 where: short stacking energy: -165.723 Base-Backbone interact. energy: 0.955 local terms energy: -199.889984 where: bonds (distance) C4'-P energy: -45.056 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -657.563818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.563818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.563818 (E_RNA) where: Base-Base interactions energy: -364.338 where: short stacking energy: -148.736 Base-Backbone interact. energy: -0.975 local terms energy: -184.250039 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1059.412536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.412536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.812536 (E_RNA) where: Base-Base interactions energy: -628.248 where: short stacking energy: -274.043 Base-Backbone interact. energy: -0.887 local terms energy: -300.677265 where: bonds (distance) C4'-P energy: -58.402 bonds (distance) P-C4' energy: -56.049 flat angles C4'-P-C4' energy: -61.418 flat angles P-C4'-P energy: -47.127 tors. eta vs tors. theta energy: -77.681 Dist. restrs. and SS energy: -129.600 (S_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: 320 Temperature: 0.950000 Total energy: -1002.613396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.613396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.013396 (E_RNA) where: Base-Base interactions energy: -607.626 where: short stacking energy: -266.591 Base-Backbone interact. energy: 2.694 local terms energy: -286.081216 where: bonds (distance) C4'-P energy: -51.207 bonds (distance) P-C4' energy: -53.724 flat angles C4'-P-C4' energy: -64.431 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -81.366 Dist. restrs. and SS energy: -111.600 (S_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: 320 Temperature: 1.000000 Total energy: -962.060999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.060999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.260999 (E_RNA) where: Base-Base interactions energy: -565.232 where: short stacking energy: -236.205 Base-Backbone interact. energy: -0.377 local terms energy: -268.652014 where: bonds (distance) C4'-P energy: -55.463 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -56.340 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -959.405141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.405141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.805141 (E_RNA) where: Base-Base interactions energy: -573.687 where: short stacking energy: -248.352 Base-Backbone interact. energy: -0.609 local terms energy: -255.508658 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -50.945 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -66.073 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -938.543308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.543308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.943308 (E_RNA) where: Base-Base interactions energy: -536.562 where: short stacking energy: -218.650 Base-Backbone interact. energy: -1.347 local terms energy: -271.034391 where: bonds (distance) C4'-P energy: -49.423 bonds (distance) P-C4' energy: -59.780 flat angles C4'-P-C4' energy: -63.701 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -67.200 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -912.585224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.585224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.585224 (E_RNA) where: Base-Base interactions energy: -536.779 where: short stacking energy: -224.984 Base-Backbone interact. energy: 0.810 local terms energy: -250.616651 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -40.433 tors. eta vs tors. theta energy: -61.357 Dist. restrs. and SS energy: -126.000 (S_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: 320 Temperature: 1.200000 Total energy: -892.830296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.830296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.830296 (E_RNA) where: Base-Base interactions energy: -523.615 where: short stacking energy: -229.011 Base-Backbone interact. energy: -1.150 local terms energy: -242.065334 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -58.703 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -767.035471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.035471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.235471 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -171.507 Base-Backbone interact. energy: -0.411 local terms energy: -204.550834 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -767.498688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.498688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.298688 (E_RNA) where: Base-Base interactions energy: -434.238 where: short stacking energy: -179.671 Base-Backbone interact. energy: -0.936 local terms energy: -208.124778 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -636.282875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.282875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.282875 (E_RNA) where: Base-Base interactions energy: -347.678 where: short stacking energy: -145.819 Base-Backbone interact. energy: 1.007 local terms energy: -190.611878 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -49.215 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: -99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1055.684636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.684636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.884636 (E_RNA) where: Base-Base interactions energy: -639.275 where: short stacking energy: -280.442 Base-Backbone interact. energy: -2.230 local terms energy: -286.379204 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -66.224 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -79.657 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1011.627686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.627686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.227686 (E_RNA) where: Base-Base interactions energy: -605.512 where: short stacking energy: -274.100 Base-Backbone interact. energy: -0.680 local terms energy: -292.035049 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -63.967 flat angles P-C4'-P energy: -49.087 tors. eta vs tors. theta energy: -78.060 Dist. restrs. and SS energy: -113.400 (S_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: 321 Temperature: 1.000000 Total energy: -988.632365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.632365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.632365 (E_RNA) where: Base-Base interactions energy: -595.679 where: short stacking energy: -252.690 Base-Backbone interact. energy: -0.314 local terms energy: -266.639090 where: bonds (distance) C4'-P energy: -48.024 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -59.244 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -64.936 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -943.577655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.577655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.577655 (E_RNA) where: Base-Base interactions energy: -555.149 where: short stacking energy: -240.792 Base-Backbone interact. energy: -1.320 local terms energy: -261.107856 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -58.013 flat angles P-C4'-P energy: -44.143 tors. eta vs tors. theta energy: -62.517 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -945.599748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.599748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.399748 (E_RNA) where: Base-Base interactions energy: -559.773 where: short stacking energy: -246.531 Base-Backbone interact. energy: 0.243 local terms energy: -261.869865 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -74.373 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -903.504134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.504134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.904134 (E_RNA) where: Base-Base interactions energy: -526.935 where: short stacking energy: -216.690 Base-Backbone interact. energy: -1.188 local terms energy: -245.781321 where: bonds (distance) C4'-P energy: -52.737 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -61.920 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -54.531 Dist. restrs. and SS energy: -129.600 (S_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: 321 Temperature: 1.200000 Total energy: -882.672439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.672439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.872439 (E_RNA) where: Base-Base interactions energy: -522.486 where: short stacking energy: -216.943 Base-Backbone interact. energy: -0.692 local terms energy: -231.694659 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -60.707 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -769.708492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.708492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.908492 (E_RNA) where: Base-Base interactions energy: -432.197 where: short stacking energy: -181.082 Base-Backbone interact. energy: -0.932 local terms energy: -208.779643 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -744.487631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.487631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.887631 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.856 local terms energy: -204.192708 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -650.707458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.707458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.707458 (E_RNA) where: Base-Base interactions energy: -340.587 where: short stacking energy: -144.251 Base-Backbone interact. energy: -0.958 local terms energy: -201.162347 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1059.021165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.021165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.221165 (E_RNA) where: Base-Base interactions energy: -639.309 where: short stacking energy: -278.536 Base-Backbone interact. energy: -0.752 local terms energy: -291.160307 where: bonds (distance) C4'-P energy: -55.019 bonds (distance) P-C4' energy: -54.634 flat angles C4'-P-C4' energy: -65.921 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -73.897 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1006.005568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.005568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.405568 (E_RNA) where: Base-Base interactions energy: -613.770 where: short stacking energy: -273.029 Base-Backbone interact. energy: -0.388 local terms energy: -280.247446 where: bonds (distance) C4'-P energy: -57.590 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -57.601 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -78.764 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -986.525835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.525835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.925835 (E_RNA) where: Base-Base interactions energy: -576.772 where: short stacking energy: -249.902 Base-Backbone interact. energy: -1.461 local terms energy: -278.693186 where: bonds (distance) C4'-P energy: -57.370 bonds (distance) P-C4' energy: -60.195 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -42.236 tors. eta vs tors. theta energy: -67.659 Dist. restrs. and SS energy: -129.600 (S_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: 322 Temperature: 1.050000 Total energy: -946.078702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.078702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.878702 (E_RNA) where: Base-Base interactions energy: -554.918 where: short stacking energy: -224.913 Base-Backbone interact. energy: -0.656 local terms energy: -266.304810 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -60.039 flat angles C4'-P-C4' energy: -59.631 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -57.937 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -938.267642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.267642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.667642 (E_RNA) where: Base-Base interactions energy: -553.107 where: short stacking energy: -242.477 Base-Backbone interact. energy: -0.445 local terms energy: -255.115428 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -37.772 tors. eta vs tors. theta energy: -68.685 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -917.581553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.581553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.581553 (E_RNA) where: Base-Base interactions energy: -539.708 where: short stacking energy: -230.142 Base-Backbone interact. energy: -1.572 local terms energy: -250.302237 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -40.345 tors. eta vs tors. theta energy: -58.905 Dist. restrs. and SS energy: -126.000 (S_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: 322 Temperature: 1.200000 Total energy: -874.071001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.071001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.871001 (E_RNA) where: Base-Base interactions energy: -513.071 where: short stacking energy: -224.956 Base-Backbone interact. energy: 0.624 local terms energy: -237.423910 where: bonds (distance) C4'-P energy: -50.494 bonds (distance) P-C4' energy: -48.000 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -57.062 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -796.157653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.157653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.357653 (E_RNA) where: Base-Base interactions energy: -446.414 where: short stacking energy: -189.651 Base-Backbone interact. energy: 1.459 local terms energy: -223.403293 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -737.454189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.454189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.454189 (E_RNA) where: Base-Base interactions energy: -409.933 where: short stacking energy: -173.520 Base-Backbone interact. energy: -0.493 local terms energy: -201.027884 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -642.448508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.448508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.048508 (E_RNA) where: Base-Base interactions energy: -350.636 where: short stacking energy: -145.998 Base-Backbone interact. energy: 0.002 local terms energy: -187.414016 where: bonds (distance) C4'-P energy: -47.996 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -44.843 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1046.190951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.190951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.590951 (E_RNA) where: Base-Base interactions energy: -630.320 where: short stacking energy: -265.076 Base-Backbone interact. energy: -1.172 local terms energy: -285.098098 where: bonds (distance) C4'-P energy: -59.743 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -62.318 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -70.006 Dist. restrs. and SS energy: -129.600 (S_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: 323 Temperature: 0.950000 Total energy: -1011.613648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.613648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.813648 (E_RNA) where: Base-Base interactions energy: -604.095 where: short stacking energy: -263.604 Base-Backbone interact. energy: -0.572 local terms energy: -297.146186 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -54.217 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -45.614 tors. eta vs tors. theta energy: -81.133 Dist. restrs. and SS energy: -109.800 (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: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -982.331837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.331837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.531837 (E_RNA) where: Base-Base interactions energy: -593.291 where: short stacking energy: -247.514 Base-Backbone interact. energy: -0.335 local terms energy: -260.905321 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -62.230 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -64.117 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -949.353080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.353080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.553080 (E_RNA) where: Base-Base interactions energy: -575.059 where: short stacking energy: -247.664 Base-Backbone interact. energy: -0.243 local terms energy: -246.250938 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -68.963 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -952.340447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.340447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.740447 (E_RNA) where: Base-Base interactions energy: -561.516 where: short stacking energy: -234.556 Base-Backbone interact. energy: -1.263 local terms energy: -259.961476 where: bonds (distance) C4'-P energy: -56.665 bonds (distance) P-C4' energy: -53.789 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -63.583 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -904.435811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.435811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.235811 (E_RNA) where: Base-Base interactions energy: -528.581 where: short stacking energy: -221.519 Base-Backbone interact. energy: -0.674 local terms energy: -250.981016 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -36.308 tors. eta vs tors. theta energy: -59.632 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -901.062203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.062203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.462203 (E_RNA) where: Base-Base interactions energy: -513.911 where: short stacking energy: -226.884 Base-Backbone interact. energy: -0.395 local terms energy: -257.156035 where: bonds (distance) C4'-P energy: -54.739 bonds (distance) P-C4' energy: -47.269 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -61.182 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -751.505649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.505649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.705649 (E_RNA) where: Base-Base interactions energy: -423.332 where: short stacking energy: -179.820 Base-Backbone interact. energy: 0.225 local terms energy: -200.599234 where: bonds (distance) C4'-P energy: -51.399 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -747.080032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.080032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.280032 (E_RNA) where: Base-Base interactions energy: -417.020 where: short stacking energy: -178.335 Base-Backbone interact. energy: -1.008 local terms energy: -201.251812 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -637.026223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.026223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.026223 (E_RNA) where: Base-Base interactions energy: -352.903 where: short stacking energy: -140.294 Base-Backbone interact. energy: -0.878 local terms energy: -175.246031 where: bonds (distance) C4'-P energy: -54.992 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1046.246905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.246905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.046905 (E_RNA) where: Base-Base interactions energy: -629.964 where: short stacking energy: -268.208 Base-Backbone interact. energy: -1.048 local terms energy: -291.034512 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -81.503 Dist. restrs. and SS energy: -124.200 (S_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: 324 Temperature: 0.950000 Total energy: -1020.278058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.278058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.878058 (E_RNA) where: Base-Base interactions energy: -619.067 where: short stacking energy: -279.380 Base-Backbone interact. energy: -0.703 local terms energy: -287.107938 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -52.635 flat angles C4'-P-C4' energy: -63.339 flat angles P-C4'-P energy: -41.663 tors. eta vs tors. theta energy: -78.682 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -970.892633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.892633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.092633 (E_RNA) where: Base-Base interactions energy: -569.462 where: short stacking energy: -235.888 Base-Backbone interact. energy: -0.457 local terms energy: -273.173010 where: bonds (distance) C4'-P energy: -57.231 bonds (distance) P-C4' energy: -56.827 flat angles C4'-P-C4' energy: -52.035 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -68.871 Dist. restrs. and SS energy: -127.800 (S_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: 324 Temperature: 1.050000 Total energy: -959.583413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.583413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.983413 (E_RNA) where: Base-Base interactions energy: -567.896 where: short stacking energy: -234.541 Base-Backbone interact. energy: -0.426 local terms energy: -261.661260 where: bonds (distance) C4'-P energy: -52.593 bonds (distance) P-C4' energy: -59.928 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -38.542 tors. eta vs tors. theta energy: -61.082 Dist. restrs. and SS energy: -129.600 (S_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: 324 Temperature: 1.100000 Total energy: -943.225352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.225352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.625352 (E_RNA) where: Base-Base interactions energy: -554.051 where: short stacking energy: -240.560 Base-Backbone interact. energy: 0.656 local terms energy: -260.230590 where: bonds (distance) C4'-P energy: -50.885 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -67.912 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -914.833239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.833239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.033239 (E_RNA) where: Base-Base interactions energy: -550.912 where: short stacking energy: -233.616 Base-Backbone interact. energy: -0.095 local terms energy: -236.026253 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -58.176 Dist. restrs. and SS energy: -127.800 (S_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: 324 Temperature: 1.200000 Total energy: -877.465035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.465035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.065035 (E_RNA) where: Base-Base interactions energy: -511.645 where: short stacking energy: -209.802 Base-Backbone interact. energy: -0.548 local terms energy: -242.872657 where: bonds (distance) C4'-P energy: -54.675 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -39.191 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -793.547483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.547483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.747483 (E_RNA) where: Base-Base interactions energy: -442.443 where: short stacking energy: -193.957 Base-Backbone interact. energy: 1.812 local terms energy: -225.117273 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -54.226 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -736.409750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.409750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.609750 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.653 local terms energy: -204.192468 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -623.056094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.056094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.056094 (E_RNA) where: Base-Base interactions energy: -329.995 where: short stacking energy: -144.587 Base-Backbone interact. energy: 2.166 local terms energy: -187.226622 where: bonds (distance) C4'-P energy: -54.829 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1039.862224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.862224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.062224 (E_RNA) where: Base-Base interactions energy: -629.039 where: short stacking energy: -270.532 Base-Backbone interact. energy: -0.734 local terms energy: -282.289833 where: bonds (distance) C4'-P energy: -53.826 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -63.960 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -76.427 Dist. restrs. and SS energy: -127.800 (S_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: 325 Temperature: 0.950000 Total energy: -1006.048431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.048431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.248431 (E_RNA) where: Base-Base interactions energy: -602.324 where: short stacking energy: -268.300 Base-Backbone interact. energy: -1.759 local terms energy: -292.165590 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -54.306 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -81.993 Dist. restrs. and SS energy: -109.800 (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: 325 Temperature: 1.000000 Total energy: -1005.619290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.619290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.819290 (E_RNA) where: Base-Base interactions energy: -587.302 where: short stacking energy: -250.429 Base-Backbone interact. energy: -0.753 local terms energy: -289.764120 where: bonds (distance) C4'-P energy: -62.106 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -61.368 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -71.656 Dist. restrs. and SS energy: -127.800 (S_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: 325 Temperature: 1.050000 Total energy: -967.061645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.061645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.061645 (E_RNA) where: Base-Base interactions energy: -577.794 where: short stacking energy: -246.852 Base-Backbone interact. energy: -1.400 local terms energy: -261.867739 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -65.199 Dist. restrs. and SS energy: -126.000 (S_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: -951.488766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.488766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.888766 (E_RNA) where: Base-Base interactions energy: -565.683 where: short stacking energy: -247.076 Base-Backbone interact. energy: -1.086 local terms energy: -255.119817 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -53.369 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -70.823 Dist. restrs. and SS energy: -129.600 (S_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: 325 Temperature: 1.150000 Total energy: -892.149322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.149322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.349322 (E_RNA) where: Base-Base interactions energy: -521.813 where: short stacking energy: -215.618 Base-Backbone interact. energy: 0.126 local terms energy: -242.662213 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -58.429 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -57.118 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -854.126538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.126538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.526538 (E_RNA) where: Base-Base interactions energy: -496.638 where: short stacking energy: -192.030 Base-Backbone interact. energy: -1.488 local terms energy: -226.400027 where: bonds (distance) C4'-P energy: -55.494 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: -129.600 (S_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: 325 Temperature: 1.250000 Total energy: -738.644502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.644502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.244502 (E_RNA) where: Base-Base interactions energy: -418.337 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.982 local terms energy: -196.924961 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -53.139 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: -122.400 (S_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: 325 Temperature: 1.300000 Total energy: -758.100911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.100911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.300911 (E_RNA) where: Base-Base interactions energy: -429.695 where: short stacking energy: -189.404 Base-Backbone interact. energy: -1.032 local terms energy: -208.574190 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -670.423592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.423592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.023592 (E_RNA) where: Base-Base interactions energy: -369.850 where: short stacking energy: -153.218 Base-Backbone interact. energy: 3.691 local terms energy: -199.864930 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -54.086 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1055.226556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.226556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.226556 (E_RNA) where: Base-Base interactions energy: -639.904 where: short stacking energy: -271.109 Base-Backbone interact. energy: -0.813 local terms energy: -288.509291 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -56.358 flat angles P-C4'-P energy: -45.229 tors. eta vs tors. theta energy: -74.252 Dist. restrs. and SS energy: -126.000 (S_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: 326 Temperature: 0.950000 Total energy: -1009.629836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.629836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.829836 (E_RNA) where: Base-Base interactions energy: -607.723 where: short stacking energy: -269.723 Base-Backbone interact. energy: -1.143 local terms energy: -290.964244 where: bonds (distance) C4'-P energy: -55.768 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -64.563 flat angles P-C4'-P energy: -45.526 tors. eta vs tors. theta energy: -81.837 Dist. restrs. and SS energy: -109.800 (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: 326 Temperature: 1.000000 Total energy: -981.805344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.805344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.005344 (E_RNA) where: Base-Base interactions energy: -585.128 where: short stacking energy: -255.644 Base-Backbone interact. energy: -2.084 local terms energy: -266.793810 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -65.561 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -76.890 Dist. restrs. and SS energy: -127.800 (S_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: 326 Temperature: 1.050000 Total energy: -973.417680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.417680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.817680 (E_RNA) where: Base-Base interactions energy: -574.257 where: short stacking energy: -240.874 Base-Backbone interact. energy: -0.730 local terms energy: -268.830855 where: bonds (distance) C4'-P energy: -48.886 bonds (distance) P-C4' energy: -58.286 flat angles C4'-P-C4' energy: -54.369 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -65.377 Dist. restrs. and SS energy: -129.600 (S_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: 326 Temperature: 1.100000 Total energy: -912.011189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.011189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.211189 (E_RNA) where: Base-Base interactions energy: -540.649 where: short stacking energy: -220.568 Base-Backbone interact. energy: -1.054 local terms energy: -242.507780 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -57.600 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -882.267785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.267785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.467785 (E_RNA) where: Base-Base interactions energy: -519.932 where: short stacking energy: -226.316 Base-Backbone interact. energy: 0.767 local terms energy: -235.302627 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -64.506 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -871.258279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.258279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.458279 (E_RNA) where: Base-Base interactions energy: -500.357 where: short stacking energy: -213.318 Base-Backbone interact. energy: -1.466 local terms energy: -241.634576 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -54.109 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -60.462 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -742.360157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.360157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.560157 (E_RNA) where: Base-Base interactions energy: -407.635 where: short stacking energy: -164.040 Base-Backbone interact. energy: -2.071 local terms energy: -204.853593 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: -127.800 (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: 326 Temperature: 1.300000 Total energy: -761.940712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.940712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.940712 (E_RNA) where: Base-Base interactions energy: -432.563 where: short stacking energy: -199.111 Base-Backbone interact. energy: 2.343 local terms energy: -205.720962 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -48.163 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -654.079053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.079053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.479053 (E_RNA) where: Base-Base interactions energy: -349.730 where: short stacking energy: -154.497 Base-Backbone interact. energy: 0.021 local terms energy: -201.770309 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1040.260238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.260238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.460238 (E_RNA) where: Base-Base interactions energy: -618.906 where: short stacking energy: -261.890 Base-Backbone interact. energy: -0.176 local terms energy: -293.378164 where: bonds (distance) C4'-P energy: -55.163 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -70.252 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -69.895 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1023.004851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.004851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.604851 (E_RNA) where: Base-Base interactions energy: -613.225 where: short stacking energy: -290.181 Base-Backbone interact. energy: -0.978 local terms energy: -295.401976 where: bonds (distance) C4'-P energy: -49.384 bonds (distance) P-C4' energy: -55.383 flat angles C4'-P-C4' energy: -64.894 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -87.611 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -979.099620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.099620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.099620 (E_RNA) where: Base-Base interactions energy: -588.044 where: short stacking energy: -239.878 Base-Backbone interact. energy: -1.228 local terms energy: -263.827039 where: bonds (distance) C4'-P energy: -45.456 bonds (distance) P-C4' energy: -56.534 flat angles C4'-P-C4' energy: -59.794 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -70.654 Dist. restrs. and SS energy: -126.000 (S_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: 327 Temperature: 1.050000 Total energy: -963.039071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.039071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.239071 (E_RNA) where: Base-Base interactions energy: -556.664 where: short stacking energy: -239.234 Base-Backbone interact. energy: 2.371 local terms energy: -280.946703 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -61.487 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -72.059 Dist. restrs. and SS energy: -127.800 (S_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: 327 Temperature: 1.100000 Total energy: -919.439476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.439476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.439476 (E_RNA) where: Base-Base interactions energy: -536.163 where: short stacking energy: -218.893 Base-Backbone interact. energy: -1.066 local terms energy: -256.210322 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -59.541 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -882.490624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.490624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.490624 (E_RNA) where: Base-Base interactions energy: -502.423 where: short stacking energy: -208.445 Base-Backbone interact. energy: -1.031 local terms energy: -253.036202 where: bonds (distance) C4'-P energy: -49.797 bonds (distance) P-C4' energy: -55.329 flat angles C4'-P-C4' energy: -59.259 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -58.417 Dist. restrs. and SS energy: -126.000 (S_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: 327 Temperature: 1.200000 Total energy: -868.184292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.184292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.584292 (E_RNA) where: Base-Base interactions energy: -508.936 where: short stacking energy: -214.543 Base-Backbone interact. energy: 1.130 local terms energy: -230.778030 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -57.167 Dist. restrs. and SS energy: -129.600 (S_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: 327 Temperature: 1.250000 Total energy: -740.883663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.883663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.083663 (E_RNA) where: Base-Base interactions energy: -412.658 where: short stacking energy: -164.454 Base-Backbone interact. energy: -1.863 local terms energy: -198.562514 where: bonds (distance) C4'-P energy: -49.199 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: -127.800 (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: 327 Temperature: 1.300000 Total energy: -721.616945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.616945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.616945 (E_RNA) where: Base-Base interactions energy: -396.865 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.597 local terms energy: -198.155031 where: bonds (distance) C4'-P energy: -34.622 bonds (distance) P-C4' energy: -57.343 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -632.243550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.243550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.443550 (E_RNA) where: Base-Base interactions energy: -330.354 where: short stacking energy: -139.149 Base-Backbone interact. energy: -0.686 local terms energy: -200.403309 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -53.561 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: -100.800 (S_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: 328 Temperature: 0.900000 Total energy: -1042.550286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.550286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.150286 (E_RNA) where: Base-Base interactions energy: -629.677 where: short stacking energy: -278.496 Base-Backbone interact. energy: -0.178 local terms energy: -299.295549 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -59.624 flat angles C4'-P-C4' energy: -57.536 flat angles P-C4'-P energy: -47.115 tors. eta vs tors. theta energy: -79.892 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1030.060611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.060611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.460611 (E_RNA) where: Base-Base interactions energy: -633.578 where: short stacking energy: -266.581 Base-Backbone interact. energy: -0.643 local terms energy: -266.239658 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -67.218 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -956.006513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.006513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.406513 (E_RNA) where: Base-Base interactions energy: -556.262 where: short stacking energy: -240.116 Base-Backbone interact. energy: 0.564 local terms energy: -270.708746 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -58.885 flat angles C4'-P-C4' energy: -58.692 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -67.528 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -948.759752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.759752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.959752 (E_RNA) where: Base-Base interactions energy: -566.212 where: short stacking energy: -215.227 Base-Backbone interact. energy: 0.711 local terms energy: -255.458321 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -39.918 tors. eta vs tors. theta energy: -61.899 Dist. restrs. and SS energy: -127.800 (S_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: -905.356283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.356283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.556283 (E_RNA) where: Base-Base interactions energy: -528.727 where: short stacking energy: -226.124 Base-Backbone interact. energy: -0.758 local terms energy: -248.071388 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -56.430 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -891.591914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.591914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.991914 (E_RNA) where: Base-Base interactions energy: -524.954 where: short stacking energy: -216.241 Base-Backbone interact. energy: -0.605 local terms energy: -236.432539 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -60.056 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: -129.600 (S_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: 328 Temperature: 1.200000 Total energy: -865.593139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.593139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.393139 (E_RNA) where: Base-Base interactions energy: -510.634 where: short stacking energy: -208.249 Base-Backbone interact. energy: -1.224 local terms energy: -229.534374 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -53.398 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -732.071979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.071979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.271979 (E_RNA) where: Base-Base interactions energy: -395.665 where: short stacking energy: -148.023 Base-Backbone interact. energy: -0.096 local terms energy: -208.510630 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -654.461818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.461818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.061818 (E_RNA) where: Base-Base interactions energy: -344.062 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.211 local terms energy: -205.788243 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -53.282 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: -104.400 (S_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: 328 Temperature: 1.350000 Total energy: -739.419671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.419671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.619671 (E_RNA) where: Base-Base interactions energy: -409.633 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.789 local terms energy: -201.197785 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: -127.800 (S_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: 329 Temperature: 0.900000 Total energy: -1034.897184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.897184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.297184 (E_RNA) where: Base-Base interactions energy: -630.501 where: short stacking energy: -288.992 Base-Backbone interact. energy: 0.125 local terms energy: -292.920545 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -46.378 tors. eta vs tors. theta energy: -85.156 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1017.877247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.877247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.077247 (E_RNA) where: Base-Base interactions energy: -630.651 where: short stacking energy: -273.710 Base-Backbone interact. energy: -1.015 local terms energy: -258.410532 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -57.200 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -66.067 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -976.418422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.418422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.818422 (E_RNA) where: Base-Base interactions energy: -571.510 where: short stacking energy: -247.484 Base-Backbone interact. energy: -0.953 local terms energy: -274.355977 where: bonds (distance) C4'-P energy: -53.119 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -66.404 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -73.917 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -950.154792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.154792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.554792 (E_RNA) where: Base-Base interactions energy: -560.692 where: short stacking energy: -228.147 Base-Backbone interact. energy: -1.498 local terms energy: -258.364950 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -52.256 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -60.780 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -909.532815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.532815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.732815 (E_RNA) where: Base-Base interactions energy: -532.904 where: short stacking energy: -217.232 Base-Backbone interact. energy: -1.608 local terms energy: -247.221398 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -879.996035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.996035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.196035 (E_RNA) where: Base-Base interactions energy: -516.804 where: short stacking energy: -214.614 Base-Backbone interact. energy: -1.054 local terms energy: -234.338026 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -53.082 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -62.500 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -884.561399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.561399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.961399 (E_RNA) where: Base-Base interactions energy: -527.127 where: short stacking energy: -215.604 Base-Backbone interact. energy: -1.389 local terms energy: -226.444782 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -53.577 Dist. restrs. and SS energy: -129.600 (S_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: 329 Temperature: 1.250000 Total energy: -768.026286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.026286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.826286 (E_RNA) where: Base-Base interactions energy: -425.450 where: short stacking energy: -184.584 Base-Backbone interact. energy: -1.737 local terms energy: -216.639805 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: -124.200 (S_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: 329 Temperature: 1.300000 Total energy: -668.046346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.046346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.246346 (E_RNA) where: Base-Base interactions energy: -370.386 where: short stacking energy: -171.223 Base-Backbone interact. energy: -0.671 local terms energy: -196.189118 where: bonds (distance) C4'-P energy: -54.697 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: -100.800 (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: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -740.046940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.046940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.846940 (E_RNA) where: Base-Base interactions energy: -407.753 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.449 local terms energy: -207.645542 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -43.376 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1035.203917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.203917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.603917 (E_RNA) where: Base-Base interactions energy: -610.343 where: short stacking energy: -262.726 Base-Backbone interact. energy: -0.350 local terms energy: -312.911654 where: bonds (distance) C4'-P energy: -55.901 bonds (distance) P-C4' energy: -57.558 flat angles C4'-P-C4' energy: -66.937 flat angles P-C4'-P energy: -47.374 tors. eta vs tors. theta energy: -85.141 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1022.875267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.875267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.275267 (E_RNA) where: Base-Base interactions energy: -616.350 where: short stacking energy: -262.696 Base-Backbone interact. energy: -0.534 local terms energy: -276.391645 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -74.303 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -963.236599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.236599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.436599 (E_RNA) where: Base-Base interactions energy: -568.474 where: short stacking energy: -244.314 Base-Backbone interact. energy: -0.722 local terms energy: -266.240648 where: bonds (distance) C4'-P energy: -54.372 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -57.154 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -69.930 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -937.756675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.756675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.756675 (E_RNA) where: Base-Base interactions energy: -552.968 where: short stacking energy: -242.545 Base-Backbone interact. energy: -0.856 local terms energy: -257.933257 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -56.646 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -69.470 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -928.336128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.336128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.736128 (E_RNA) where: Base-Base interactions energy: -563.841 where: short stacking energy: -238.996 Base-Backbone interact. energy: -1.172 local terms energy: -233.722867 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -59.768 Dist. restrs. and SS energy: -129.600 (S_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: 330 Temperature: 1.150000 Total energy: -891.796256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.796256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.996256 (E_RNA) where: Base-Base interactions energy: -526.713 where: short stacking energy: -199.219 Base-Backbone interact. energy: -1.619 local terms energy: -235.664170 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -53.276 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -884.287243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.287243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.487243 (E_RNA) where: Base-Base interactions energy: -524.736 where: short stacking energy: -218.246 Base-Backbone interact. energy: 2.047 local terms energy: -233.798894 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -53.077 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -753.504480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.504480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.904480 (E_RNA) where: Base-Base interactions energy: -412.961 where: short stacking energy: -174.364 Base-Backbone interact. energy: 2.433 local terms energy: -213.375992 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: -129.600 (S_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: 330 Temperature: 1.300000 Total energy: -734.022884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.022884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.622884 (E_RNA) where: Base-Base interactions energy: -407.096 where: short stacking energy: -163.152 Base-Backbone interact. energy: 5.019 local terms energy: -209.546201 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -658.062863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.062863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.462863 (E_RNA) where: Base-Base interactions energy: -362.715 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.469 local terms energy: -192.278885 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: -102.600 (S_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: 331 Temperature: 0.900000 Total energy: -1037.173431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.173431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.573431 (E_RNA) where: Base-Base interactions energy: -642.066 where: short stacking energy: -291.781 Base-Backbone interact. energy: -0.240 local terms energy: -283.267366 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -53.867 flat angles C4'-P-C4' energy: -63.222 flat angles P-C4'-P energy: -39.450 tors. eta vs tors. theta energy: -86.869 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1020.457829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.457829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.857829 (E_RNA) where: Base-Base interactions energy: -617.368 where: short stacking energy: -265.423 Base-Backbone interact. energy: -0.586 local terms energy: -272.904434 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -71.247 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -958.515267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.515267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.515267 (E_RNA) where: Base-Base interactions energy: -573.186 where: short stacking energy: -237.639 Base-Backbone interact. energy: 0.506 local terms energy: -259.835710 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -55.365 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -65.813 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -942.567912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.567912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.567912 (E_RNA) where: Base-Base interactions energy: -552.019 where: short stacking energy: -239.771 Base-Backbone interact. energy: 0.307 local terms energy: -264.856031 where: bonds (distance) C4'-P energy: -55.245 bonds (distance) P-C4' energy: -56.494 flat angles C4'-P-C4' energy: -55.913 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -65.212 Dist. restrs. and SS energy: -126.000 (S_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: 331 Temperature: 1.100000 Total energy: -945.678353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.678353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.078353 (E_RNA) where: Base-Base interactions energy: -571.217 where: short stacking energy: -252.063 Base-Backbone interact. energy: -0.526 local terms energy: -244.334867 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -62.755 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -916.282331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.282331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.682331 (E_RNA) where: Base-Base interactions energy: -560.898 where: short stacking energy: -238.045 Base-Backbone interact. energy: -0.084 local terms energy: -225.700920 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -51.354 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -64.568 Dist. restrs. and SS energy: -129.600 (S_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: 331 Temperature: 1.200000 Total energy: -885.055795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.055795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.255795 (E_RNA) where: Base-Base interactions energy: -502.716 where: short stacking energy: -211.167 Base-Backbone interact. energy: -1.450 local terms energy: -253.090228 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -59.910 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -59.318 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -779.637105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.637105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.437105 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -175.387 Base-Backbone interact. energy: -0.654 local terms energy: -220.892046 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -52.323 Dist. restrs. and SS energy: -124.200 (S_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: -724.060328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.060328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.460328 (E_RNA) where: Base-Base interactions energy: -403.779 where: short stacking energy: -155.147 Base-Backbone interact. energy: -1.271 local terms energy: -189.410348 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -646.021746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.021746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.421746 (E_RNA) where: Base-Base interactions energy: -347.742 where: short stacking energy: -141.343 Base-Backbone interact. energy: -1.572 local terms energy: -194.108402 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: -102.600 (S_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: 332 Temperature: 0.900000 Total energy: -1042.464266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.464266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.864266 (E_RNA) where: Base-Base interactions energy: -632.288 where: short stacking energy: -282.273 Base-Backbone interact. energy: 0.247 local terms energy: -298.823118 where: bonds (distance) C4'-P energy: -58.958 bonds (distance) P-C4' energy: -55.317 flat angles C4'-P-C4' energy: -59.046 flat angles P-C4'-P energy: -41.567 tors. eta vs tors. theta energy: -83.935 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1023.866636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.866636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.066636 (E_RNA) where: Base-Base interactions energy: -626.719 where: short stacking energy: -266.119 Base-Backbone interact. energy: 0.243 local terms energy: -269.590249 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -56.248 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -39.680 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -974.065076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.065076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.065076 (E_RNA) where: Base-Base interactions energy: -556.380 where: short stacking energy: -238.770 Base-Backbone interact. energy: -0.786 local terms energy: -290.899203 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -62.187 flat angles C4'-P-C4' energy: -59.599 flat angles P-C4'-P energy: -44.598 tors. eta vs tors. theta energy: -70.722 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -942.324018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.324018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.724018 (E_RNA) where: Base-Base interactions energy: -554.143 where: short stacking energy: -242.960 Base-Backbone interact. energy: 0.713 local terms energy: -259.294080 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -60.999 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -64.046 Dist. restrs. and SS energy: -129.600 (S_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: 332 Temperature: 1.100000 Total energy: -916.939888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.939888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.139888 (E_RNA) where: Base-Base interactions energy: -538.370 where: short stacking energy: -234.450 Base-Backbone interact. energy: -0.753 local terms energy: -250.016045 where: bonds (distance) C4'-P energy: -55.299 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -54.407 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -63.567 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -901.948819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.948819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.748819 (E_RNA) where: Base-Base interactions energy: -536.172 where: short stacking energy: -225.922 Base-Backbone interact. energy: -0.895 local terms energy: -240.681666 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -38.989 tors. eta vs tors. theta energy: -60.017 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -883.288244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.288244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.288244 (E_RNA) where: Base-Base interactions energy: -524.016 where: short stacking energy: -209.060 Base-Backbone interact. energy: -0.444 local terms energy: -232.828113 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -55.394 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -746.479408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.479408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.679408 (E_RNA) where: Base-Base interactions energy: -404.345 where: short stacking energy: -163.616 Base-Backbone interact. energy: -1.190 local terms energy: -213.144407 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -748.023047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.023047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.023047 (E_RNA) where: Base-Base interactions energy: -426.986 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.164 local terms energy: -194.872424 where: bonds (distance) C4'-P energy: -52.691 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -654.582254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.582254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.982254 (E_RNA) where: Base-Base interactions energy: -363.809 where: short stacking energy: -143.854 Base-Backbone interact. energy: -0.841 local terms energy: -187.332599 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: -102.600 (S_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: 333 Temperature: 0.900000 Total energy: -1020.567137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.567137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.767137 (E_RNA) where: Base-Base interactions energy: -625.358 where: short stacking energy: -279.065 Base-Backbone interact. energy: -0.488 local terms energy: -284.920354 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -53.301 flat angles C4'-P-C4' energy: -61.588 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -85.336 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1029.877850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.877850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.277850 (E_RNA) where: Base-Base interactions energy: -623.896 where: short stacking energy: -256.949 Base-Backbone interact. energy: 0.317 local terms energy: -276.698601 where: bonds (distance) C4'-P energy: -56.277 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -55.632 flat angles P-C4'-P energy: -39.492 tors. eta vs tors. theta energy: -71.501 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -971.847158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.847158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.047158 (E_RNA) where: Base-Base interactions energy: -558.933 where: short stacking energy: -244.407 Base-Backbone interact. energy: -0.276 local terms energy: -284.838583 where: bonds (distance) C4'-P energy: -54.588 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -65.808 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -75.553 Dist. restrs. and SS energy: -127.800 (S_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: 333 Temperature: 1.050000 Total energy: -931.239222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.239222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.239222 (E_RNA) where: Base-Base interactions energy: -546.989 where: short stacking energy: -238.353 Base-Backbone interact. energy: -0.338 local terms energy: -257.912203 where: bonds (distance) C4'-P energy: -53.574 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -943.985482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.985482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.185482 (E_RNA) where: Base-Base interactions energy: -564.803 where: short stacking energy: -249.375 Base-Backbone interact. energy: -0.709 local terms energy: -250.673164 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -51.885 flat angles P-C4'-P energy: -40.574 tors. eta vs tors. theta energy: -69.009 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -902.528096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.528096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.928096 (E_RNA) where: Base-Base interactions energy: -531.174 where: short stacking energy: -231.252 Base-Backbone interact. energy: -1.109 local terms energy: -240.645364 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -65.244 Dist. restrs. and SS energy: -129.600 (S_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: 333 Temperature: 1.200000 Total energy: -866.254972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.254972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.054972 (E_RNA) where: Base-Base interactions energy: -517.247 where: short stacking energy: -213.266 Base-Backbone interact. energy: -0.628 local terms energy: -224.179176 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -750.227267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.227267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.027267 (E_RNA) where: Base-Base interactions energy: -399.423 where: short stacking energy: -147.376 Base-Backbone interact. energy: 0.207 local terms energy: -226.810676 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: -124.200 (S_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: 333 Temperature: 1.300000 Total energy: -716.268025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.268025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.068025 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -166.592 Base-Backbone interact. energy: 1.127 local terms energy: -177.874293 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -696.975884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.975884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.975884 (E_RNA) where: Base-Base interactions energy: -395.694 where: short stacking energy: -154.943 Base-Backbone interact. energy: 0.429 local terms energy: -193.710819 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: -108.000 (S_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: 334 Temperature: 0.900000 Total energy: -1031.814810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.814810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.214810 (E_RNA) where: Base-Base interactions energy: -635.452 where: short stacking energy: -277.818 Base-Backbone interact. energy: -0.538 local terms energy: -284.224254 where: bonds (distance) C4'-P energy: -59.304 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -42.725 tors. eta vs tors. theta energy: -81.161 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1030.074532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.074532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.474532 (E_RNA) where: Base-Base interactions energy: -622.570 where: short stacking energy: -259.562 Base-Backbone interact. energy: 0.318 local terms energy: -278.222581 where: bonds (distance) C4'-P energy: -52.890 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -57.393 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -75.152 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -986.028101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.028101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.428101 (E_RNA) where: Base-Base interactions energy: -582.037 where: short stacking energy: -258.500 Base-Backbone interact. energy: 1.125 local terms energy: -275.516119 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -62.519 flat angles P-C4'-P energy: -36.534 tors. eta vs tors. theta energy: -77.136 Dist. restrs. and SS energy: -129.600 (S_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: 334 Temperature: 1.050000 Total energy: -940.077088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.077088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.277088 (E_RNA) where: Base-Base interactions energy: -546.104 where: short stacking energy: -241.021 Base-Backbone interact. energy: -1.097 local terms energy: -265.076240 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -64.328 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -937.549911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.549911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.749911 (E_RNA) where: Base-Base interactions energy: -531.220 where: short stacking energy: -223.410 Base-Backbone interact. energy: -0.658 local terms energy: -277.872577 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -58.974 flat angles C4'-P-C4' energy: -64.194 flat angles P-C4'-P energy: -37.742 tors. eta vs tors. theta energy: -65.268 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -898.723465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.723465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.523465 (E_RNA) where: Base-Base interactions energy: -534.276 where: short stacking energy: -208.900 Base-Backbone interact. energy: -0.303 local terms energy: -239.944487 where: bonds (distance) C4'-P energy: -57.326 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -56.417 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -840.550252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.550252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.550252 (E_RNA) where: Base-Base interactions energy: -485.717 where: short stacking energy: -195.058 Base-Backbone interact. energy: -0.617 local terms energy: -228.215608 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -60.515 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -53.260 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -731.434912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.434912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.634912 (E_RNA) where: Base-Base interactions energy: -406.287 where: short stacking energy: -168.924 Base-Backbone interact. energy: -0.846 local terms energy: -196.502251 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -750.563747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.563747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.563747 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -193.713 Base-Backbone interact. energy: -1.444 local terms energy: -203.904228 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -696.083735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.083735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.883735 (E_RNA) where: Base-Base interactions energy: -389.138 where: short stacking energy: -178.936 Base-Backbone interact. energy: -0.401 local terms energy: -200.345427 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: -106.200 (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: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1039.861906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.861906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.461906 (E_RNA) where: Base-Base interactions energy: -630.212 where: short stacking energy: -297.297 Base-Backbone interact. energy: -0.566 local terms energy: -295.683824 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -59.585 flat angles C4'-P-C4' energy: -62.753 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -88.443 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1033.132031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.132031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.532031 (E_RNA) where: Base-Base interactions energy: -620.408 where: short stacking energy: -256.493 Base-Backbone interact. energy: -0.574 local terms energy: -282.549656 where: bonds (distance) C4'-P energy: -57.303 bonds (distance) P-C4' energy: -59.839 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -966.393521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.393521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.793521 (E_RNA) where: Base-Base interactions energy: -569.264 where: short stacking energy: -245.622 Base-Backbone interact. energy: 0.409 local terms energy: -267.938500 where: bonds (distance) C4'-P energy: -60.254 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -70.259 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -969.834867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.834867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.434867 (E_RNA) where: Base-Base interactions energy: -560.378 where: short stacking energy: -249.545 Base-Backbone interact. energy: -0.540 local terms energy: -286.516849 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -78.134 Dist. restrs. and SS energy: -122.400 (S_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: 335 Temperature: 1.100000 Total energy: -925.869963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.869963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.269963 (E_RNA) where: Base-Base interactions energy: -551.182 where: short stacking energy: -229.854 Base-Backbone interact. energy: -0.622 local terms energy: -244.466349 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -46.311 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -898.305877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.305877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.305877 (E_RNA) where: Base-Base interactions energy: -524.301 where: short stacking energy: -217.631 Base-Backbone interact. energy: -0.718 local terms energy: -247.287054 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -62.802 Dist. restrs. and SS energy: -126.000 (S_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: 335 Temperature: 1.200000 Total energy: -865.855484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.855484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.055484 (E_RNA) where: Base-Base interactions energy: -506.328 where: short stacking energy: -203.135 Base-Backbone interact. energy: -1.401 local terms energy: -230.326137 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -765.860962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.860962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.860962 (E_RNA) where: Base-Base interactions energy: -440.962 where: short stacking energy: -183.024 Base-Backbone interact. energy: -1.751 local terms energy: -197.147861 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: -126.000 (S_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: 335 Temperature: 1.300000 Total energy: -720.418777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.418777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.218777 (E_RNA) where: Base-Base interactions energy: -380.435 where: short stacking energy: -161.426 Base-Backbone interact. energy: -2.343 local terms energy: -213.440632 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -58.005 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -670.554631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.554631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.354631 (E_RNA) where: Base-Base interactions energy: -364.681 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.348 local terms energy: -199.325544 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1042.420052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.420052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.820052 (E_RNA) where: Base-Base interactions energy: -623.143 where: short stacking energy: -269.159 Base-Backbone interact. energy: -0.315 local terms energy: -289.362212 where: bonds (distance) C4'-P energy: -56.427 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -62.613 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -74.466 Dist. restrs. and SS energy: -129.600 (S_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: 336 Temperature: 0.950000 Total energy: -1027.226332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.226332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.026332 (E_RNA) where: Base-Base interactions energy: -617.261 where: short stacking energy: -282.488 Base-Backbone interact. energy: -0.530 local terms energy: -303.235997 where: bonds (distance) C4'-P energy: -59.090 bonds (distance) P-C4' energy: -58.308 flat angles C4'-P-C4' energy: -67.316 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -79.547 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -975.952943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.952943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.352943 (E_RNA) where: Base-Base interactions energy: -573.399 where: short stacking energy: -256.518 Base-Backbone interact. energy: -0.423 local terms energy: -272.530986 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -54.254 flat angles C4'-P-C4' energy: -63.299 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -73.307 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -951.400904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.400904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.600904 (E_RNA) where: Base-Base interactions energy: -558.730 where: short stacking energy: -248.296 Base-Backbone interact. energy: -0.526 local terms energy: -264.345183 where: bonds (distance) C4'-P energy: -49.507 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -59.969 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -68.522 Dist. restrs. and SS energy: -127.800 (S_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: 336 Temperature: 1.100000 Total energy: -945.439913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.439913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.439913 (E_RNA) where: Base-Base interactions energy: -569.067 where: short stacking energy: -250.621 Base-Backbone interact. energy: 3.570 local terms energy: -253.942328 where: bonds (distance) C4'-P energy: -48.643 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -40.080 tors. eta vs tors. theta energy: -66.829 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -890.283528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.283528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.683528 (E_RNA) where: Base-Base interactions energy: -525.104 where: short stacking energy: -215.266 Base-Backbone interact. energy: 1.795 local terms energy: -237.374134 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -56.478 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: -129.600 (S_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: -882.486447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.486447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.686447 (E_RNA) where: Base-Base interactions energy: -528.024 where: short stacking energy: -210.286 Base-Backbone interact. energy: -1.031 local terms energy: -225.631303 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -54.342 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -749.477625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.477625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.877625 (E_RNA) where: Base-Base interactions energy: -426.445 where: short stacking energy: -177.881 Base-Backbone interact. energy: -0.544 local terms energy: -192.888879 where: bonds (distance) C4'-P energy: -37.404 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: -129.600 (S_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: 336 Temperature: 1.300000 Total energy: -752.127580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.127580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.127580 (E_RNA) where: Base-Base interactions energy: -407.804 where: short stacking energy: -169.394 Base-Backbone interact. energy: -1.398 local terms energy: -216.925185 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -39.112 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -667.631781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.631781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.231781 (E_RNA) where: Base-Base interactions energy: -352.147 where: short stacking energy: -156.162 Base-Backbone interact. energy: 0.273 local terms energy: -211.358302 where: bonds (distance) C4'-P energy: -46.898 bonds (distance) P-C4' energy: -55.056 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1058.471025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.471025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.671025 (E_RNA) where: Base-Base interactions energy: -645.468 where: short stacking energy: -273.814 Base-Backbone interact. energy: -0.665 local terms energy: -284.537997 where: bonds (distance) C4'-P energy: -58.003 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -64.610 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -77.127 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1012.474924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.474924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.474924 (E_RNA) where: Base-Base interactions energy: -615.927 where: short stacking energy: -273.987 Base-Backbone interact. energy: -0.534 local terms energy: -288.014268 where: bonds (distance) C4'-P energy: -51.113 bonds (distance) P-C4' energy: -56.171 flat angles C4'-P-C4' energy: -59.893 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -87.160 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -956.363857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.363857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.563857 (E_RNA) where: Base-Base interactions energy: -555.157 where: short stacking energy: -240.336 Base-Backbone interact. energy: 0.049 local terms energy: -273.455218 where: bonds (distance) C4'-P energy: -57.954 bonds (distance) P-C4' energy: -59.433 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -39.591 tors. eta vs tors. theta energy: -64.426 Dist. restrs. and SS energy: -127.800 (S_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: 337 Temperature: 1.050000 Total energy: -959.016268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.016268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.216268 (E_RNA) where: Base-Base interactions energy: -563.806 where: short stacking energy: -249.801 Base-Backbone interact. energy: -0.256 local terms energy: -267.154416 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -74.598 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -933.397940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.397940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.597940 (E_RNA) where: Base-Base interactions energy: -568.578 where: short stacking energy: -248.700 Base-Backbone interact. energy: -1.638 local terms energy: -235.382663 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -58.153 flat angles P-C4'-P energy: -44.567 tors. eta vs tors. theta energy: -65.160 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -897.334459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.334459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.534459 (E_RNA) where: Base-Base interactions energy: -511.597 where: short stacking energy: -223.426 Base-Backbone interact. energy: -0.185 local terms energy: -257.752120 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -60.041 flat angles P-C4'-P energy: -42.711 tors. eta vs tors. theta energy: -63.423 Dist. restrs. and SS energy: -127.800 (S_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: 337 Temperature: 1.200000 Total energy: -848.871619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.871619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.071619 (E_RNA) where: Base-Base interactions energy: -493.621 where: short stacking energy: -199.785 Base-Backbone interact. energy: -0.793 local terms energy: -226.658018 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -743.375103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.375103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.175103 (E_RNA) where: Base-Base interactions energy: -416.053 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.014 local terms energy: -203.107871 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: -124.200 (S_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: 337 Temperature: 1.300000 Total energy: -749.543339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.543339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.743339 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -177.283 Base-Backbone interact. energy: 4.607 local terms energy: -192.925914 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -632.759247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.759247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.159247 (E_RNA) where: Base-Base interactions energy: -341.846 where: short stacking energy: -152.811 Base-Backbone interact. energy: -2.372 local terms energy: -185.941750 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1060.803742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.803742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.203742 (E_RNA) where: Base-Base interactions energy: -643.966 where: short stacking energy: -278.542 Base-Backbone interact. energy: 0.126 local terms energy: -287.363440 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -49.475 flat angles C4'-P-C4' energy: -62.650 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -75.207 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1014.992317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.992317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.592317 (E_RNA) where: Base-Base interactions energy: -605.580 where: short stacking energy: -273.545 Base-Backbone interact. energy: -0.225 local terms energy: -295.787906 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -63.856 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -83.659 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -948.561736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.561736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.961736 (E_RNA) where: Base-Base interactions energy: -560.789 where: short stacking energy: -228.160 Base-Backbone interact. energy: -1.078 local terms energy: -257.094650 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -56.313 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -65.524 Dist. restrs. and SS energy: -129.600 (S_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: 338 Temperature: 1.050000 Total energy: -928.939449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.939449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.339449 (E_RNA) where: Base-Base interactions energy: -540.007 where: short stacking energy: -230.015 Base-Backbone interact. energy: -0.387 local terms energy: -258.944934 where: bonds (distance) C4'-P energy: -55.677 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -62.899 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -915.374808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.374808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.574808 (E_RNA) where: Base-Base interactions energy: -543.349 where: short stacking energy: -226.482 Base-Backbone interact. energy: -0.816 local terms energy: -243.410267 where: bonds (distance) C4'-P energy: -50.750 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -64.595 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -900.276494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.276494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.476494 (E_RNA) where: Base-Base interactions energy: -536.815 where: short stacking energy: -227.174 Base-Backbone interact. energy: -0.461 local terms energy: -235.199918 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -50.200 flat angles C4'-P-C4' energy: -56.799 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: -127.800 (S_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: 338 Temperature: 1.200000 Total energy: -830.711774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.711774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.511774 (E_RNA) where: Base-Base interactions energy: -479.715 where: short stacking energy: -188.899 Base-Backbone interact. energy: -0.057 local terms energy: -226.740320 where: bonds (distance) C4'-P energy: -48.887 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -53.299 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -746.441382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.441382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.241382 (E_RNA) where: Base-Base interactions energy: -407.401 where: short stacking energy: -178.084 Base-Backbone interact. energy: 2.621 local terms energy: -217.460711 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: -124.200 (S_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: 338 Temperature: 1.300000 Total energy: -744.680983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.680983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.080983 (E_RNA) where: Base-Base interactions energy: -429.106 where: short stacking energy: -174.865 Base-Backbone interact. energy: -0.640 local terms energy: -194.335612 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -613.854235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.854235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.054235 (E_RNA) where: Base-Base interactions energy: -314.817 where: short stacking energy: -139.583 Base-Backbone interact. energy: -0.565 local terms energy: -197.672455 where: bonds (distance) C4'-P energy: -57.590 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1051.388322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.388322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.988322 (E_RNA) where: Base-Base interactions energy: -634.805 where: short stacking energy: -276.065 Base-Backbone interact. energy: -0.461 local terms energy: -293.721889 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -60.557 flat angles C4'-P-C4' energy: -62.072 flat angles P-C4'-P energy: -44.020 tors. eta vs tors. theta energy: -70.790 Dist. restrs. and SS energy: -122.400 (S_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: 339 Temperature: 0.950000 Total energy: -1018.343953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.343953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.943953 (E_RNA) where: Base-Base interactions energy: -610.912 where: short stacking energy: -276.286 Base-Backbone interact. energy: 0.073 local terms energy: -294.104979 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -59.168 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -86.410 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -966.073193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.073193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.073193 (E_RNA) where: Base-Base interactions energy: -572.719 where: short stacking energy: -241.162 Base-Backbone interact. energy: -0.640 local terms energy: -266.714167 where: bonds (distance) C4'-P energy: -58.776 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -43.550 tors. eta vs tors. theta energy: -59.991 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -953.943279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.943279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.143279 (E_RNA) where: Base-Base interactions energy: -570.121 where: short stacking energy: -243.629 Base-Backbone interact. energy: 0.320 local terms energy: -256.342989 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -66.101 Dist. restrs. and SS energy: -127.800 (S_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: 339 Temperature: 1.100000 Total energy: -918.395110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.395110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.395110 (E_RNA) where: Base-Base interactions energy: -538.993 where: short stacking energy: -239.274 Base-Backbone interact. energy: -0.309 local terms energy: -253.092241 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -55.929 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -68.873 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -863.198242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.198242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.598242 (E_RNA) where: Base-Base interactions energy: -519.455 where: short stacking energy: -196.877 Base-Backbone interact. energy: 2.571 local terms energy: -216.714519 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -893.012099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.012099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.212099 (E_RNA) where: Base-Base interactions energy: -537.842 where: short stacking energy: -232.998 Base-Backbone interact. energy: -0.519 local terms energy: -235.851139 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -62.004 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -734.416171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.416171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.416171 (E_RNA) where: Base-Base interactions energy: -402.669 where: short stacking energy: -173.524 Base-Backbone interact. energy: -1.126 local terms energy: -213.620582 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -63.915 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: -117.000 (S_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: -733.153978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.153978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.353978 (E_RNA) where: Base-Base interactions energy: -400.308 where: short stacking energy: -165.652 Base-Backbone interact. energy: 1.312 local terms energy: -206.357886 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -645.271911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.271911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.871911 (E_RNA) where: Base-Base interactions energy: -325.011 where: short stacking energy: -140.238 Base-Backbone interact. energy: -2.195 local terms energy: -213.666241 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1049.894559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.894559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.294559 (E_RNA) where: Base-Base interactions energy: -632.521 where: short stacking energy: -276.792 Base-Backbone interact. energy: -0.380 local terms energy: -287.393309 where: bonds (distance) C4'-P energy: -54.975 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -66.683 flat angles P-C4'-P energy: -42.061 tors. eta vs tors. theta energy: -75.290 Dist. restrs. and SS energy: -129.600 (S_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: 340 Temperature: 0.950000 Total energy: -1007.145126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.145126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.545126 (E_RNA) where: Base-Base interactions energy: -622.088 where: short stacking energy: -258.365 Base-Backbone interact. energy: -1.223 local terms energy: -281.233937 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -59.937 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -74.797 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -972.604220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.604220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.604220 (E_RNA) where: Base-Base interactions energy: -580.399 where: short stacking energy: -237.512 Base-Backbone interact. energy: -1.418 local terms energy: -264.787030 where: bonds (distance) C4'-P energy: -56.895 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -55.912 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -950.011655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.011655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.411655 (E_RNA) where: Base-Base interactions energy: -570.230 where: short stacking energy: -235.067 Base-Backbone interact. energy: -0.450 local terms energy: -258.731486 where: bonds (distance) C4'-P energy: -52.492 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -71.582 Dist. restrs. and SS energy: -120.600 (S_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: 340 Temperature: 1.100000 Total energy: -925.625484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.625484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.825484 (E_RNA) where: Base-Base interactions energy: -546.951 where: short stacking energy: -227.956 Base-Backbone interact. energy: 2.130 local terms energy: -253.003898 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -50.876 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -60.570 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -897.266756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.266756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.666756 (E_RNA) where: Base-Base interactions energy: -537.399 where: short stacking energy: -223.887 Base-Backbone interact. energy: -0.630 local terms energy: -229.637583 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -58.030 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -54.504 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -894.489660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.489660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.689660 (E_RNA) where: Base-Base interactions energy: -534.071 where: short stacking energy: -231.279 Base-Backbone interact. energy: -0.402 local terms energy: -232.216684 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -61.319 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -752.717505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.717505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.717505 (E_RNA) where: Base-Base interactions energy: -408.800 where: short stacking energy: -178.519 Base-Backbone interact. energy: -0.895 local terms energy: -217.023296 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: -126.000 (S_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: -749.253335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.253335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.453335 (E_RNA) where: Base-Base interactions energy: -406.035 where: short stacking energy: -168.624 Base-Backbone interact. energy: 0.286 local terms energy: -215.704222 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -652.219131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.219131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.219131 (E_RNA) where: Base-Base interactions energy: -359.837 where: short stacking energy: -143.935 Base-Backbone interact. energy: 0.936 local terms energy: -185.317431 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1045.429647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.429647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.829647 (E_RNA) where: Base-Base interactions energy: -632.923 where: short stacking energy: -258.642 Base-Backbone interact. energy: -2.426 local terms energy: -280.480670 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -59.032 flat angles C4'-P-C4' energy: -64.386 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -68.608 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -986.981605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.981605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.381605 (E_RNA) where: Base-Base interactions energy: -582.353 where: short stacking energy: -258.308 Base-Backbone interact. energy: -0.606 local terms energy: -274.422666 where: bonds (distance) C4'-P energy: -52.041 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -72.196 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -988.690435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.690435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.890435 (E_RNA) where: Base-Base interactions energy: -584.226 where: short stacking energy: -246.802 Base-Backbone interact. energy: 0.209 local terms energy: -294.873545 where: bonds (distance) C4'-P energy: -60.446 bonds (distance) P-C4' energy: -52.711 flat angles C4'-P-C4' energy: -61.927 flat angles P-C4'-P energy: -43.474 tors. eta vs tors. theta energy: -76.316 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -972.135284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.135284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.135284 (E_RNA) where: Base-Base interactions energy: -569.830 where: short stacking energy: -261.654 Base-Backbone interact. energy: -1.624 local terms energy: -274.682139 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -55.796 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -74.241 Dist. restrs. and SS energy: -126.000 (S_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: 341 Temperature: 1.100000 Total energy: -935.779850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.779850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.779850 (E_RNA) where: Base-Base interactions energy: -554.477 where: short stacking energy: -235.202 Base-Backbone interact. energy: -0.643 local terms energy: -254.660418 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -66.211 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -891.989569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.989569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.989569 (E_RNA) where: Base-Base interactions energy: -508.807 where: short stacking energy: -214.104 Base-Backbone interact. energy: -0.343 local terms energy: -256.839527 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -45.902 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -64.805 Dist. restrs. and SS energy: -126.000 (S_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: 341 Temperature: 1.200000 Total energy: -822.065744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.065744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.265744 (E_RNA) where: Base-Base interactions energy: -467.318 where: short stacking energy: -185.838 Base-Backbone interact. energy: -0.181 local terms energy: -226.766581 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -753.288639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.288639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.488639 (E_RNA) where: Base-Base interactions energy: -405.235 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.908 local terms energy: -219.345552 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: -127.800 (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: 341 Temperature: 1.300000 Total energy: -718.850134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.850134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.850134 (E_RNA) where: Base-Base interactions energy: -396.392 where: short stacking energy: -157.624 Base-Backbone interact. energy: 2.498 local terms energy: -198.955914 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -630.565651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.565651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.165651 (E_RNA) where: Base-Base interactions energy: -334.353 where: short stacking energy: -134.501 Base-Backbone interact. energy: 3.320 local terms energy: -195.133414 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -28.778 Dist. restrs. and SS energy: -104.400 (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: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1046.019921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.019921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.219921 (E_RNA) where: Base-Base interactions energy: -641.506 where: short stacking energy: -261.841 Base-Backbone interact. energy: 1.944 local terms energy: -278.657370 where: bonds (distance) C4'-P energy: -58.292 bonds (distance) P-C4' energy: -51.257 flat angles C4'-P-C4' energy: -64.982 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -70.903 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -985.152198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.152198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.152198 (E_RNA) where: Base-Base interactions energy: -588.104 where: short stacking energy: -243.988 Base-Backbone interact. energy: -0.731 local terms energy: -270.317017 where: bonds (distance) C4'-P energy: -53.428 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -60.584 flat angles P-C4'-P energy: -47.583 tors. eta vs tors. theta energy: -59.425 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -973.420162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.420162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.620162 (E_RNA) where: Base-Base interactions energy: -583.767 where: short stacking energy: -239.425 Base-Backbone interact. energy: 0.505 local terms energy: -262.358237 where: bonds (distance) C4'-P energy: -55.675 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -57.659 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -62.025 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -981.974589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.974589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.374589 (E_RNA) where: Base-Base interactions energy: -603.953 where: short stacking energy: -267.543 Base-Backbone interact. energy: -0.785 local terms energy: -265.637285 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -38.430 tors. eta vs tors. theta energy: -71.276 Dist. restrs. and SS energy: -111.600 (S_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: 342 Temperature: 1.100000 Total energy: -919.832030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.832030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.832030 (E_RNA) where: Base-Base interactions energy: -532.059 where: short stacking energy: -208.891 Base-Backbone interact. energy: -0.381 local terms energy: -261.391504 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -53.833 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -47.262 tors. eta vs tors. theta energy: -54.872 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -918.235878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.235878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.635878 (E_RNA) where: Base-Base interactions energy: -538.390 where: short stacking energy: -230.154 Base-Backbone interact. energy: 0.877 local terms energy: -251.122808 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -66.858 Dist. restrs. and SS energy: -129.600 (S_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: -795.181195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.181195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.581195 (E_RNA) where: Base-Base interactions energy: -443.496 where: short stacking energy: -185.634 Base-Backbone interact. energy: -2.756 local terms energy: -219.329093 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: -129.600 (S_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: 342 Temperature: 1.250000 Total energy: -863.341848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.341848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.341848 (E_RNA) where: Base-Base interactions energy: -498.548 where: short stacking energy: -216.484 Base-Backbone interact. energy: -0.945 local terms energy: -237.849231 where: bonds (distance) C4'-P energy: -49.184 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: -126.000 (S_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: -734.930086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.930086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.130086 (E_RNA) where: Base-Base interactions energy: -405.513 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.932 local terms energy: -200.684639 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -644.096111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.096111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.296111 (E_RNA) where: Base-Base interactions energy: -341.200 where: short stacking energy: -143.667 Base-Backbone interact. energy: 0.567 local terms energy: -202.663256 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -52.605 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1049.144468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.144468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.144468 (E_RNA) where: Base-Base interactions energy: -625.258 where: short stacking energy: -262.044 Base-Backbone interact. energy: -0.844 local terms energy: -297.042780 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -56.303 flat angles C4'-P-C4' energy: -60.937 flat angles P-C4'-P energy: -46.849 tors. eta vs tors. theta energy: -76.435 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1011.675789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.675789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.075789 (E_RNA) where: Base-Base interactions energy: -594.349 where: short stacking energy: -252.691 Base-Backbone interact. energy: -0.649 local terms energy: -287.077835 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -57.604 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -45.787 tors. eta vs tors. theta energy: -73.521 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -971.904794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.904794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.104794 (E_RNA) where: Base-Base interactions energy: -577.717 where: short stacking energy: -234.066 Base-Backbone interact. energy: -0.995 local terms energy: -265.393434 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -62.704 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -70.085 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -981.645067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.645067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.845067 (E_RNA) where: Base-Base interactions energy: -582.995 where: short stacking energy: -267.433 Base-Backbone interact. energy: -0.153 local terms energy: -288.696931 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -59.283 flat angles C4'-P-C4' energy: -64.185 flat angles P-C4'-P energy: -40.167 tors. eta vs tors. theta energy: -79.216 Dist. restrs. and SS energy: -109.800 (S_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: -927.613710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.613710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.013710 (E_RNA) where: Base-Base interactions energy: -531.380 where: short stacking energy: -226.061 Base-Backbone interact. energy: -0.799 local terms energy: -265.835322 where: bonds (distance) C4'-P energy: -53.954 bonds (distance) P-C4' energy: -57.891 flat angles C4'-P-C4' energy: -58.670 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -57.340 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -893.216746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.216746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.616746 (E_RNA) where: Base-Base interactions energy: -516.552 where: short stacking energy: -220.767 Base-Backbone interact. energy: -0.587 local terms energy: -246.477591 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -51.971 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -58.701 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -804.538871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.538871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.538871 (E_RNA) where: Base-Base interactions energy: -435.955 where: short stacking energy: -181.756 Base-Backbone interact. energy: -1.744 local terms energy: -240.839224 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -61.219 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -860.732944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.732944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.532944 (E_RNA) where: Base-Base interactions energy: -497.008 where: short stacking energy: -198.088 Base-Backbone interact. energy: 0.934 local terms energy: -240.459169 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -60.490 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: -124.200 (S_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: 343 Temperature: 1.300000 Total energy: -753.561315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.561315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.561315 (E_RNA) where: Base-Base interactions energy: -410.779 where: short stacking energy: -178.955 Base-Backbone interact. energy: -1.171 local terms energy: -215.610708 where: bonds (distance) C4'-P energy: -49.401 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -630.873757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.873757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.673757 (E_RNA) where: Base-Base interactions energy: -323.138 where: short stacking energy: -136.252 Base-Backbone interact. energy: 2.842 local terms energy: -204.378130 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1058.027943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.027943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.227943 (E_RNA) where: Base-Base interactions energy: -637.273 where: short stacking energy: -278.014 Base-Backbone interact. energy: -0.787 local terms energy: -292.167470 where: bonds (distance) C4'-P energy: -54.169 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -65.377 flat angles P-C4'-P energy: -41.838 tors. eta vs tors. theta energy: -76.754 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -994.062182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.062182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.262182 (E_RNA) where: Base-Base interactions energy: -601.454 where: short stacking energy: -258.116 Base-Backbone interact. energy: -1.812 local terms energy: -262.995745 where: bonds (distance) C4'-P energy: -52.551 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -73.960 Dist. restrs. and SS energy: -127.800 (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: 344 Temperature: 1.000000 Total energy: -979.662565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.662565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.062565 (E_RNA) where: Base-Base interactions energy: -586.736 where: short stacking energy: -249.493 Base-Backbone interact. energy: -0.586 local terms energy: -262.740226 where: bonds (distance) C4'-P energy: -57.157 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -56.383 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -64.591 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -970.891375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.891375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.091375 (E_RNA) where: Base-Base interactions energy: -576.370 where: short stacking energy: -247.431 Base-Backbone interact. energy: -0.340 local terms energy: -284.381664 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -61.608 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -76.272 Dist. restrs. and SS energy: -109.800 (S_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: 344 Temperature: 1.100000 Total energy: -918.246223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.246223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.646223 (E_RNA) where: Base-Base interactions energy: -572.258 where: short stacking energy: -246.145 Base-Backbone interact. energy: 0.458 local terms energy: -216.846199 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -66.291 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -909.375746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.375746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.375746 (E_RNA) where: Base-Base interactions energy: -531.192 where: short stacking energy: -228.637 Base-Backbone interact. energy: -0.252 local terms energy: -251.931548 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -59.317 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -60.143 Dist. restrs. and SS energy: -126.000 (S_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: 344 Temperature: 1.200000 Total energy: -864.033605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.033605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.433605 (E_RNA) where: Base-Base interactions energy: -502.092 where: short stacking energy: -206.309 Base-Backbone interact. energy: -0.571 local terms energy: -231.770715 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -60.834 flat angles C4'-P-C4' energy: -46.625 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -758.587666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.587666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.987666 (E_RNA) where: Base-Base interactions energy: -439.091 where: short stacking energy: -175.722 Base-Backbone interact. energy: 2.346 local terms energy: -192.242966 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: -129.600 (S_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: 344 Temperature: 1.300000 Total energy: -756.037529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.037529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.237529 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -182.302 Base-Backbone interact. energy: 1.397 local terms energy: -196.100139 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -631.771112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.771112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.171112 (E_RNA) where: Base-Base interactions energy: -342.902 where: short stacking energy: -144.484 Base-Backbone interact. energy: 0.256 local terms energy: -186.524298 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1049.679871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.679871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.079871 (E_RNA) where: Base-Base interactions energy: -626.873 where: short stacking energy: -263.550 Base-Backbone interact. energy: -1.856 local terms energy: -291.351134 where: bonds (distance) C4'-P energy: -53.830 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -39.086 tors. eta vs tors. theta energy: -79.960 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -1009.157629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.157629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.557629 (E_RNA) where: Base-Base interactions energy: -599.209 where: short stacking energy: -247.867 Base-Backbone interact. energy: -0.290 local terms energy: -280.058743 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -62.146 flat angles P-C4'-P energy: -41.192 tors. eta vs tors. theta energy: -68.251 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -961.331289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.331289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.731289 (E_RNA) where: Base-Base interactions energy: -553.957 where: short stacking energy: -236.065 Base-Backbone interact. energy: -1.324 local terms energy: -276.449448 where: bonds (distance) C4'-P energy: -55.072 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -56.348 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -69.128 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -970.824642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.824642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.224642 (E_RNA) where: Base-Base interactions energy: -589.729 where: short stacking energy: -263.195 Base-Backbone interact. energy: -0.768 local terms energy: -268.728038 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -65.381 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -78.722 Dist. restrs. and SS energy: -111.600 (S_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: 345 Temperature: 1.100000 Total energy: -913.948654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.948654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.148654 (E_RNA) where: Base-Base interactions energy: -548.770 where: short stacking energy: -221.538 Base-Backbone interact. energy: -0.692 local terms energy: -236.686565 where: bonds (distance) C4'-P energy: -54.899 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -47.062 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -53.192 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -890.202137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.202137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.602137 (E_RNA) where: Base-Base interactions energy: -517.133 where: short stacking energy: -217.940 Base-Backbone interact. energy: -1.254 local terms energy: -251.215106 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -56.923 flat angles P-C4'-P energy: -41.062 tors. eta vs tors. theta energy: -58.000 Dist. restrs. and SS energy: -120.600 (S_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: 345 Temperature: 1.200000 Total energy: -826.342509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.342509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.742509 (E_RNA) where: Base-Base interactions energy: -467.316 where: short stacking energy: -197.566 Base-Backbone interact. energy: 0.691 local terms energy: -230.117625 where: bonds (distance) C4'-P energy: -45.672 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -55.731 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -771.722880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.722880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.922880 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -175.897 Base-Backbone interact. energy: -0.716 local terms energy: -221.616413 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -55.947 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -718.320157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.320157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.720157 (E_RNA) where: Base-Base interactions energy: -387.866 where: short stacking energy: -153.085 Base-Backbone interact. energy: -1.225 local terms energy: -208.629799 where: bonds (distance) C4'-P energy: -49.511 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -630.368128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.368128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.768128 (E_RNA) where: Base-Base interactions energy: -335.111 where: short stacking energy: -157.647 Base-Backbone interact. energy: -1.858 local terms energy: -190.799908 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1046.774065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.774065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.174065 (E_RNA) where: Base-Base interactions energy: -614.180 where: short stacking energy: -270.314 Base-Backbone interact. energy: 0.328 local terms energy: -303.322624 where: bonds (distance) C4'-P energy: -65.603 bonds (distance) P-C4' energy: -59.909 flat angles C4'-P-C4' energy: -61.607 flat angles P-C4'-P energy: -44.028 tors. eta vs tors. theta energy: -72.176 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1008.922999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.922999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.322999 (E_RNA) where: Base-Base interactions energy: -606.092 where: short stacking energy: -253.611 Base-Backbone interact. energy: -0.332 local terms energy: -272.898685 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -55.721 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -37.607 tors. eta vs tors. theta energy: -69.670 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -973.989839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.989839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.789839 (E_RNA) where: Base-Base interactions energy: -596.385 where: short stacking energy: -262.627 Base-Backbone interact. energy: 0.258 local terms energy: -271.662416 where: bonds (distance) C4'-P energy: -53.230 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -43.238 tors. eta vs tors. theta energy: -71.254 Dist. restrs. and SS energy: -106.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -952.688039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.688039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.888039 (E_RNA) where: Base-Base interactions energy: -566.790 where: short stacking energy: -242.326 Base-Backbone interact. energy: 1.264 local terms energy: -259.362426 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -59.669 flat angles C4'-P-C4' energy: -59.153 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -62.989 Dist. restrs. and SS energy: -127.800 (S_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: 346 Temperature: 1.100000 Total energy: -894.042940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.042940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.642940 (E_RNA) where: Base-Base interactions energy: -522.068 where: short stacking energy: -222.528 Base-Backbone interact. energy: -0.718 local terms energy: -248.856510 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -894.077829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.077829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.077829 (E_RNA) where: Base-Base interactions energy: -527.698 where: short stacking energy: -228.656 Base-Backbone interact. energy: 2.408 local terms energy: -242.787794 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -58.649 flat angles C4'-P-C4' energy: -49.381 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -55.993 Dist. restrs. and SS energy: -126.000 (S_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: 346 Temperature: 1.200000 Total energy: -887.634881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.634881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.834881 (E_RNA) where: Base-Base interactions energy: -499.076 where: short stacking energy: -209.182 Base-Backbone interact. energy: -1.135 local terms energy: -259.623882 where: bonds (distance) C4'-P energy: -54.438 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -63.053 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -756.977934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.977934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.777934 (E_RNA) where: Base-Base interactions energy: -417.821 where: short stacking energy: -178.756 Base-Backbone interact. energy: 0.247 local terms energy: -215.204611 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: -124.200 (S_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: 346 Temperature: 1.300000 Total energy: -720.108630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.108630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.308630 (E_RNA) where: Base-Base interactions energy: -404.442 where: short stacking energy: -177.295 Base-Backbone interact. energy: -0.436 local terms energy: -187.430848 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -608.909756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.909756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.709756 (E_RNA) where: Base-Base interactions energy: -329.519 where: short stacking energy: -128.683 Base-Backbone interact. energy: -0.172 local terms energy: -173.018349 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: -106.200 (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: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1045.653209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.653209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.053209 (E_RNA) where: Base-Base interactions energy: -629.317 where: short stacking energy: -276.403 Base-Backbone interact. energy: -1.046 local terms energy: -285.690723 where: bonds (distance) C4'-P energy: -57.031 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -66.800 flat angles P-C4'-P energy: -39.233 tors. eta vs tors. theta energy: -72.483 Dist. restrs. and SS energy: -129.600 (S_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: 347 Temperature: 0.950000 Total energy: -991.210300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.210300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.610300 (E_RNA) where: Base-Base interactions energy: -605.229 where: short stacking energy: -259.460 Base-Backbone interact. energy: -0.927 local terms energy: -273.454523 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -59.993 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -73.808 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1002.586592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.586592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.786592 (E_RNA) where: Base-Base interactions energy: -601.966 where: short stacking energy: -257.308 Base-Backbone interact. energy: -0.874 local terms energy: -271.946185 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -61.910 flat angles P-C4'-P energy: -41.863 tors. eta vs tors. theta energy: -66.260 Dist. restrs. and SS energy: -127.800 (S_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: 347 Temperature: 1.050000 Total energy: -947.698492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.698492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.698492 (E_RNA) where: Base-Base interactions energy: -552.927 where: short stacking energy: -234.343 Base-Backbone interact. energy: -1.920 local terms energy: -266.851103 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -62.171 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -68.300 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -929.105066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.105066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.305066 (E_RNA) where: Base-Base interactions energy: -550.682 where: short stacking energy: -232.720 Base-Backbone interact. energy: 2.973 local terms energy: -253.596647 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -64.716 flat angles P-C4'-P energy: -43.319 tors. eta vs tors. theta energy: -62.741 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -914.883701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.883701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.283701 (E_RNA) where: Base-Base interactions energy: -545.599 where: short stacking energy: -233.321 Base-Backbone interact. energy: 0.692 local terms energy: -240.377074 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -65.545 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -862.611623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.611623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.611623 (E_RNA) where: Base-Base interactions energy: -508.667 where: short stacking energy: -214.393 Base-Backbone interact. energy: -0.919 local terms energy: -227.025038 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -758.627952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.627952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.827952 (E_RNA) where: Base-Base interactions energy: -419.511 where: short stacking energy: -174.431 Base-Backbone interact. energy: -0.870 local terms energy: -210.446832 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -53.595 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -730.036354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.036354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.236354 (E_RNA) where: Base-Base interactions energy: -397.804 where: short stacking energy: -165.359 Base-Backbone interact. energy: 0.420 local terms energy: -204.852447 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -633.445845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.445845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.845845 (E_RNA) where: Base-Base interactions energy: -357.248 where: short stacking energy: -144.504 Base-Backbone interact. energy: -0.522 local terms energy: -173.075907 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1033.119604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.119604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.519604 (E_RNA) where: Base-Base interactions energy: -625.461 where: short stacking energy: -261.756 Base-Backbone interact. energy: -0.183 local terms energy: -277.875752 where: bonds (distance) C4'-P energy: -55.029 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -73.167 Dist. restrs. and SS energy: -129.600 (S_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: 348 Temperature: 0.950000 Total energy: -1027.962132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.962132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.562132 (E_RNA) where: Base-Base interactions energy: -619.038 where: short stacking energy: -273.451 Base-Backbone interact. energy: 0.101 local terms energy: -295.625060 where: bonds (distance) C4'-P energy: -55.026 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -62.500 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -83.759 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -987.114317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.114317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.314317 (E_RNA) where: Base-Base interactions energy: -584.295 where: short stacking energy: -253.603 Base-Backbone interact. energy: -1.441 local terms energy: -273.578074 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -58.307 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -67.924 Dist. restrs. and SS energy: -127.800 (S_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: 348 Temperature: 1.050000 Total energy: -946.260154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.260154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.460154 (E_RNA) where: Base-Base interactions energy: -557.143 where: short stacking energy: -225.134 Base-Backbone interact. energy: -1.467 local terms energy: -259.849523 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -57.224 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -38.773 tors. eta vs tors. theta energy: -61.710 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -947.158622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.158622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.158622 (E_RNA) where: Base-Base interactions energy: -559.641 where: short stacking energy: -253.471 Base-Backbone interact. energy: -0.446 local terms energy: -261.072091 where: bonds (distance) C4'-P energy: -44.766 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -58.608 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -74.295 Dist. restrs. and SS energy: -126.000 (S_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: 348 Temperature: 1.150000 Total energy: -904.637767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.637767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.437767 (E_RNA) where: Base-Base interactions energy: -536.308 where: short stacking energy: -210.229 Base-Backbone interact. energy: -0.714 local terms energy: -243.415173 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -60.280 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -847.980437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.980437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.380437 (E_RNA) where: Base-Base interactions energy: -485.650 where: short stacking energy: -198.696 Base-Backbone interact. energy: -0.112 local terms energy: -232.617962 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -53.784 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -755.448263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.448263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.448263 (E_RNA) where: Base-Base interactions energy: -428.861 where: short stacking energy: -179.453 Base-Backbone interact. energy: 4.586 local terms energy: -205.173129 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -734.742023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.742023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.342023 (E_RNA) where: Base-Base interactions energy: -398.168 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.513 local terms energy: -213.661670 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -54.556 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -654.532307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.532307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.532307 (E_RNA) where: Base-Base interactions energy: -361.288 where: short stacking energy: -149.262 Base-Backbone interact. energy: -1.309 local terms energy: -183.935299 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1047.106460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.106460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.306460 (E_RNA) where: Base-Base interactions energy: -631.939 where: short stacking energy: -284.424 Base-Backbone interact. energy: -1.220 local terms energy: -286.147209 where: bonds (distance) C4'-P energy: -59.500 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -37.002 tors. eta vs tors. theta energy: -79.711 Dist. restrs. and SS energy: -127.800 (S_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: 349 Temperature: 0.950000 Total energy: -1025.942554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.942554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.342554 (E_RNA) where: Base-Base interactions energy: -625.184 where: short stacking energy: -282.970 Base-Backbone interact. energy: -0.823 local terms energy: -288.335049 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -82.047 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -978.059726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.059726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.459726 (E_RNA) where: Base-Base interactions energy: -582.593 where: short stacking energy: -266.360 Base-Backbone interact. energy: 0.086 local terms energy: -265.952519 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -67.599 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -70.464 Dist. restrs. and SS energy: -129.600 (S_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: 349 Temperature: 1.050000 Total energy: -956.305198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.305198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.705198 (E_RNA) where: Base-Base interactions energy: -577.557 where: short stacking energy: -251.376 Base-Backbone interact. energy: -1.028 local terms energy: -248.120432 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -53.123 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -61.589 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -942.276687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.276687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.676687 (E_RNA) where: Base-Base interactions energy: -547.240 where: short stacking energy: -228.699 Base-Backbone interact. energy: 2.491 local terms energy: -267.927919 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -58.329 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -68.599 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -913.024763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.024763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.224763 (E_RNA) where: Base-Base interactions energy: -555.787 where: short stacking energy: -224.621 Base-Backbone interact. energy: 0.809 local terms energy: -230.246482 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -53.482 Dist. restrs. and SS energy: -127.800 (S_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: 349 Temperature: 1.200000 Total energy: -891.169564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.169564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.369564 (E_RNA) where: Base-Base interactions energy: -512.500 where: short stacking energy: -215.718 Base-Backbone interact. energy: -1.502 local terms energy: -249.367813 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -56.446 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -56.925 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -776.824912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.824912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.224912 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -180.124 Base-Backbone interact. energy: 1.753 local terms energy: -216.909533 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: -129.600 (S_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: 349 Temperature: 1.300000 Total energy: -744.015722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.015722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.215722 (E_RNA) where: Base-Base interactions energy: -391.654 where: short stacking energy: -165.577 Base-Backbone interact. energy: 0.196 local terms energy: -224.757925 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -641.551845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.551845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.751845 (E_RNA) where: Base-Base interactions energy: -341.168 where: short stacking energy: -141.768 Base-Backbone interact. energy: 2.663 local terms energy: -193.246642 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -51.778 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: -109.800 (S_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: 350 Temperature: 0.900000 Total energy: -1044.731892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.731892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.131892 (E_RNA) where: Base-Base interactions energy: -637.813 where: short stacking energy: -279.383 Base-Backbone interact. energy: -0.493 local terms energy: -294.826234 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -54.347 flat angles C4'-P-C4' energy: -63.171 flat angles P-C4'-P energy: -46.106 tors. eta vs tors. theta energy: -83.893 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1029.534841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.534841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.934841 (E_RNA) where: Base-Base interactions energy: -624.959 where: short stacking energy: -267.022 Base-Backbone interact. energy: 0.093 local terms energy: -275.069587 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -65.761 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -74.418 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -989.388581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.388581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.788581 (E_RNA) where: Base-Base interactions energy: -579.323 where: short stacking energy: -257.000 Base-Backbone interact. energy: -0.457 local terms energy: -280.008643 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -56.520 flat angles C4'-P-C4' energy: -63.682 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -77.108 Dist. restrs. and SS energy: -129.600 (S_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: 350 Temperature: 1.050000 Total energy: -950.630847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.630847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.830847 (E_RNA) where: Base-Base interactions energy: -570.052 where: short stacking energy: -234.972 Base-Backbone interact. energy: 1.662 local terms energy: -254.441483 where: bonds (distance) C4'-P energy: -47.356 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -968.568867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.568867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.968867 (E_RNA) where: Base-Base interactions energy: -589.287 where: short stacking energy: -248.029 Base-Backbone interact. energy: -0.005 local terms energy: -249.677529 where: bonds (distance) C4'-P energy: -37.789 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -905.972514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.972514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.972514 (E_RNA) where: Base-Base interactions energy: -529.381 where: short stacking energy: -220.642 Base-Backbone interact. energy: 0.777 local terms energy: -251.368640 where: bonds (distance) C4'-P energy: -51.337 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: -126.000 (S_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: -888.226265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.226265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.626265 (E_RNA) where: Base-Base interactions energy: -508.504 where: short stacking energy: -213.865 Base-Backbone interact. energy: -1.273 local terms energy: -248.848498 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -62.100 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -786.736934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.736934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.136934 (E_RNA) where: Base-Base interactions energy: -440.936 where: short stacking energy: -196.111 Base-Backbone interact. energy: -1.126 local terms energy: -215.074699 where: bonds (distance) C4'-P energy: -49.175 bonds (distance) P-C4' energy: -39.436 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: -129.600 (S_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: 350 Temperature: 1.300000 Total energy: -726.736306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.736306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.736306 (E_RNA) where: Base-Base interactions energy: -403.327 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.496 local terms energy: -196.912835 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -648.148467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.148467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.748467 (E_RNA) where: Base-Base interactions energy: -341.500 where: short stacking energy: -136.449 Base-Backbone interact. energy: -0.862 local terms energy: -201.386821 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: -104.400 (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: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1040.832019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.832019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.432019 (E_RNA) where: Base-Base interactions energy: -632.359 where: short stacking energy: -289.841 Base-Backbone interact. energy: -0.198 local terms energy: -294.874469 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -59.694 flat angles C4'-P-C4' energy: -60.786 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -83.951 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1039.397075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.397075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.797075 (E_RNA) where: Base-Base interactions energy: -623.092 where: short stacking energy: -248.248 Base-Backbone interact. energy: -0.540 local terms energy: -286.165441 where: bonds (distance) C4'-P energy: -54.556 bonds (distance) P-C4' energy: -56.283 flat angles C4'-P-C4' energy: -58.818 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -76.297 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -981.883142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.883142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.283142 (E_RNA) where: Base-Base interactions energy: -573.870 where: short stacking energy: -237.558 Base-Backbone interact. energy: -1.730 local terms energy: -276.683771 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -44.294 tors. eta vs tors. theta energy: -66.301 Dist. restrs. and SS energy: -129.600 (S_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: 351 Temperature: 1.050000 Total energy: -961.900108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.900108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.100108 (E_RNA) where: Base-Base interactions energy: -579.787 where: short stacking energy: -248.232 Base-Backbone interact. energy: -0.560 local terms energy: -253.753441 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -78.841 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -928.171673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.171673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.771673 (E_RNA) where: Base-Base interactions energy: -548.049 where: short stacking energy: -234.215 Base-Backbone interact. energy: -0.306 local terms energy: -257.416382 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -52.707 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: -122.400 (S_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: -892.758790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.758790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.758790 (E_RNA) where: Base-Base interactions energy: -531.483 where: short stacking energy: -235.788 Base-Backbone interact. energy: -0.648 local terms energy: -234.628215 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -884.426677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.426677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.826677 (E_RNA) where: Base-Base interactions energy: -531.770 where: short stacking energy: -222.788 Base-Backbone interact. energy: 3.396 local terms energy: -226.453416 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -64.527 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -775.877306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.877306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.677306 (E_RNA) where: Base-Base interactions energy: -434.295 where: short stacking energy: -184.224 Base-Backbone interact. energy: -0.990 local terms energy: -216.392294 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: -124.200 (S_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: 351 Temperature: 1.300000 Total energy: -716.051223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.051223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.851223 (E_RNA) where: Base-Base interactions energy: -403.397 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.772 local terms energy: -187.681711 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -41.359 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -635.403680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.403680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.203680 (E_RNA) where: Base-Base interactions energy: -324.585 where: short stacking energy: -139.816 Base-Backbone interact. energy: 0.470 local terms energy: -205.088876 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: -106.200 (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: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1052.838327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.838327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.238327 (E_RNA) where: Base-Base interactions energy: -649.003 where: short stacking energy: -290.623 Base-Backbone interact. energy: 0.384 local terms energy: -292.618927 where: bonds (distance) C4'-P energy: -53.335 bonds (distance) P-C4' energy: -59.573 flat angles C4'-P-C4' energy: -47.161 flat angles P-C4'-P energy: -49.326 tors. eta vs tors. theta energy: -83.224 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1041.133998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.133998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.333998 (E_RNA) where: Base-Base interactions energy: -636.599 where: short stacking energy: -267.629 Base-Backbone interact. energy: -1.637 local terms energy: -275.098839 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -66.530 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -71.721 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -983.564512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.564512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.964512 (E_RNA) where: Base-Base interactions energy: -568.618 where: short stacking energy: -256.856 Base-Backbone interact. energy: 0.184 local terms energy: -285.530917 where: bonds (distance) C4'-P energy: -53.833 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -59.515 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -70.660 Dist. restrs. and SS energy: -129.600 (S_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: 352 Temperature: 1.050000 Total energy: -970.379575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.379575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.379575 (E_RNA) where: Base-Base interactions energy: -570.874 where: short stacking energy: -238.397 Base-Backbone interact. energy: -0.869 local terms energy: -272.636667 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -49.558 flat angles C4'-P-C4' energy: -62.079 flat angles P-C4'-P energy: -40.805 tors. eta vs tors. theta energy: -68.525 Dist. restrs. and SS energy: -126.000 (S_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: -957.010729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.010729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.210729 (E_RNA) where: Base-Base interactions energy: -564.660 where: short stacking energy: -247.852 Base-Backbone interact. energy: -0.431 local terms energy: -264.120211 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -44.284 tors. eta vs tors. theta energy: -72.124 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -891.002203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.002203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.402203 (E_RNA) where: Base-Base interactions energy: -526.295 where: short stacking energy: -225.672 Base-Backbone interact. energy: -0.703 local terms energy: -234.403695 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -62.520 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -896.260078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.260078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.460078 (E_RNA) where: Base-Base interactions energy: -528.844 where: short stacking energy: -235.041 Base-Backbone interact. energy: -0.803 local terms energy: -238.813232 where: bonds (distance) C4'-P energy: -48.421 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -58.818 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -61.661 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -795.744636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.744636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.944636 (E_RNA) where: Base-Base interactions energy: -442.436 where: short stacking energy: -185.765 Base-Backbone interact. energy: -0.362 local terms energy: -225.146677 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -732.907252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.907252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.107252 (E_RNA) where: Base-Base interactions energy: -391.070 where: short stacking energy: -166.262 Base-Backbone interact. energy: 0.533 local terms energy: -214.570383 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -645.341049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.341049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.741049 (E_RNA) where: Base-Base interactions energy: -332.686 where: short stacking energy: -132.575 Base-Backbone interact. energy: -1.701 local terms energy: -208.353836 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: -102.600 (S_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: 353 Temperature: 0.900000 Total energy: -1031.029223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.029223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.629223 (E_RNA) where: Base-Base interactions energy: -623.141 where: short stacking energy: -292.718 Base-Backbone interact. energy: -0.352 local terms energy: -294.136414 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -61.455 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -88.173 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1051.168394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.168394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.568394 (E_RNA) where: Base-Base interactions energy: -636.520 where: short stacking energy: -263.425 Base-Backbone interact. energy: 0.123 local terms energy: -285.170946 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -61.100 flat angles C4'-P-C4' energy: -59.301 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -64.451 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -966.545968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.545968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.345968 (E_RNA) where: Base-Base interactions energy: -572.842 where: short stacking energy: -252.471 Base-Backbone interact. energy: -0.456 local terms energy: -269.047603 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -57.993 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -70.188 Dist. restrs. and SS energy: -124.200 (S_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: -953.205565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.205565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.605565 (E_RNA) where: Base-Base interactions energy: -561.685 where: short stacking energy: -237.603 Base-Backbone interact. energy: -0.832 local terms energy: -261.088932 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -51.858 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -66.367 Dist. restrs. and SS energy: -129.600 (S_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: 353 Temperature: 1.100000 Total energy: -969.879645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.879645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.279645 (E_RNA) where: Base-Base interactions energy: -571.129 where: short stacking energy: -237.121 Base-Backbone interact. energy: -0.609 local terms energy: -268.541159 where: bonds (distance) C4'-P energy: -53.577 bonds (distance) P-C4' energy: -58.370 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -42.999 tors. eta vs tors. theta energy: -63.045 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -883.566078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.566078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.166078 (E_RNA) where: Base-Base interactions energy: -525.108 where: short stacking energy: -230.076 Base-Backbone interact. energy: -0.172 local terms energy: -235.885981 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -881.003403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.003403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.403403 (E_RNA) where: Base-Base interactions energy: -518.265 where: short stacking energy: -214.555 Base-Backbone interact. energy: 0.153 local terms energy: -233.291958 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -48.325 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -54.418 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -812.484225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.484225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.684225 (E_RNA) where: Base-Base interactions energy: -465.946 where: short stacking energy: -187.317 Base-Backbone interact. energy: 1.647 local terms energy: -220.385043 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -52.600 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -714.979501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.979501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179501 (E_RNA) where: Base-Base interactions energy: -397.152 where: short stacking energy: -169.816 Base-Backbone interact. energy: -1.000 local terms energy: -198.027390 where: bonds (distance) C4'-P energy: -33.097 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -642.105846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.105846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.305846 (E_RNA) where: Base-Base interactions energy: -347.465 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.590 local terms energy: -193.251038 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: -100.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1046.940990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.940990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.340990 (E_RNA) where: Base-Base interactions energy: -659.197 where: short stacking energy: -261.717 Base-Backbone interact. energy: -0.283 local terms energy: -257.860860 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -63.140 Dist. restrs. and SS energy: -129.600 (S_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: 354 Temperature: 0.950000 Total energy: -1014.526818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.526818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.526818 (E_RNA) where: Base-Base interactions energy: -619.403 where: short stacking energy: -281.520 Base-Backbone interact. energy: -1.204 local terms energy: -285.919226 where: bonds (distance) C4'-P energy: -54.983 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -57.535 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -77.876 Dist. restrs. and SS energy: -108.000 (S_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: 354 Temperature: 1.000000 Total energy: -976.823147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.823147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.223147 (E_RNA) where: Base-Base interactions energy: -583.075 where: short stacking energy: -237.592 Base-Backbone interact. energy: -0.685 local terms energy: -263.462804 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -43.681 tors. eta vs tors. theta energy: -70.380 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -941.799579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.799579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.199579 (E_RNA) where: Base-Base interactions energy: -548.378 where: short stacking energy: -239.912 Base-Backbone interact. energy: -0.848 local terms energy: -262.973600 where: bonds (distance) C4'-P energy: -54.848 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -64.159 Dist. restrs. and SS energy: -129.600 (S_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: 354 Temperature: 1.100000 Total energy: -953.871188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.871188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.071188 (E_RNA) where: Base-Base interactions energy: -562.921 where: short stacking energy: -231.036 Base-Backbone interact. energy: -1.430 local terms energy: -261.720348 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -59.944 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -67.283 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -871.878425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.878425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.078425 (E_RNA) where: Base-Base interactions energy: -511.375 where: short stacking energy: -220.443 Base-Backbone interact. energy: 0.256 local terms energy: -241.959573 where: bonds (distance) C4'-P energy: -53.354 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -56.075 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -57.302 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -892.423143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.423143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.823143 (E_RNA) where: Base-Base interactions energy: -530.151 where: short stacking energy: -219.560 Base-Backbone interact. energy: -0.409 local terms energy: -232.263434 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -52.725 flat angles P-C4'-P energy: -40.149 tors. eta vs tors. theta energy: -53.966 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -814.461973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.461973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.861973 (E_RNA) where: Base-Base interactions energy: -474.950 where: short stacking energy: -186.313 Base-Backbone interact. energy: -1.221 local terms energy: -208.691918 where: bonds (distance) C4'-P energy: -49.234 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -746.071032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.071032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.271032 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -182.313 Base-Backbone interact. energy: -1.730 local terms energy: -193.678378 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -667.547237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.547237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.947237 (E_RNA) where: Base-Base interactions energy: -353.272 where: short stacking energy: -154.081 Base-Backbone interact. energy: -1.088 local terms energy: -210.586851 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -57.213 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: -102.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1050.509328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.509328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.709328 (E_RNA) where: Base-Base interactions energy: -651.375 where: short stacking energy: -262.894 Base-Backbone interact. energy: 0.537 local terms energy: -271.871518 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -61.501 flat angles P-C4'-P energy: -44.647 tors. eta vs tors. theta energy: -62.766 Dist. restrs. and SS energy: -127.800 (S_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: 355 Temperature: 0.950000 Total energy: -1032.449901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.449901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.649901 (E_RNA) where: Base-Base interactions energy: -620.960 where: short stacking energy: -274.287 Base-Backbone interact. energy: -0.744 local terms energy: -300.945818 where: bonds (distance) C4'-P energy: -58.399 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -47.411 tors. eta vs tors. theta energy: -86.090 Dist. restrs. and SS energy: -109.800 (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: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -970.598606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.598606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.798606 (E_RNA) where: Base-Base interactions energy: -582.779 where: short stacking energy: -244.673 Base-Backbone interact. energy: -1.200 local terms energy: -258.819890 where: bonds (distance) C4'-P energy: -52.011 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -58.426 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -62.213 Dist. restrs. and SS energy: -127.800 (S_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: 355 Temperature: 1.050000 Total energy: -955.065407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.065407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.265407 (E_RNA) where: Base-Base interactions energy: -559.201 where: short stacking energy: -247.021 Base-Backbone interact. energy: -0.308 local terms energy: -267.755841 where: bonds (distance) C4'-P energy: -56.691 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -65.878 Dist. restrs. and SS energy: -127.800 (S_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: 355 Temperature: 1.100000 Total energy: -932.255915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.255915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.255915 (E_RNA) where: Base-Base interactions energy: -550.209 where: short stacking energy: -237.361 Base-Backbone interact. energy: -0.934 local terms energy: -255.112749 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -50.574 flat angles C4'-P-C4' energy: -59.904 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -61.928 Dist. restrs. and SS energy: -126.000 (S_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: 355 Temperature: 1.150000 Total energy: -895.094973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.094973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.094973 (E_RNA) where: Base-Base interactions energy: -525.603 where: short stacking energy: -226.127 Base-Backbone interact. energy: -0.384 local terms energy: -243.107733 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -61.485 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -877.732320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.732320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.332320 (E_RNA) where: Base-Base interactions energy: -513.453 where: short stacking energy: -216.045 Base-Backbone interact. energy: 1.138 local terms energy: -243.016558 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -50.458 flat angles C4'-P-C4' energy: -60.078 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -812.779120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.779120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.579120 (E_RNA) where: Base-Base interactions energy: -465.690 where: short stacking energy: -197.139 Base-Backbone interact. energy: -0.385 local terms energy: -222.503176 where: bonds (distance) C4'-P energy: -54.593 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -717.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.690458 (E_RNA) where: Base-Base interactions energy: -396.524 where: short stacking energy: -171.496 Base-Backbone interact. energy: -0.976 local terms energy: -194.190494 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -657.138010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.138010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.138010 (E_RNA) where: Base-Base interactions energy: -346.790 where: short stacking energy: -128.153 Base-Backbone interact. energy: -1.439 local terms energy: -182.909009 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -36.739 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1045.061752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.061752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.861752 (E_RNA) where: Base-Base interactions energy: -629.401 where: short stacking energy: -249.597 Base-Backbone interact. energy: -0.933 local terms energy: -290.528051 where: bonds (distance) C4'-P energy: -59.656 bonds (distance) P-C4' energy: -64.821 flat angles C4'-P-C4' energy: -59.316 flat angles P-C4'-P energy: -41.607 tors. eta vs tors. theta energy: -65.128 Dist. restrs. and SS energy: -124.200 (S_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: 356 Temperature: 0.950000 Total energy: -1018.079382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.079382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.679382 (E_RNA) where: Base-Base interactions energy: -614.986 where: short stacking energy: -271.978 Base-Backbone interact. energy: -0.294 local terms energy: -289.398908 where: bonds (distance) C4'-P energy: -56.892 bonds (distance) P-C4' energy: -50.019 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -47.243 tors. eta vs tors. theta energy: -76.242 Dist. restrs. and SS energy: -113.400 (S_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: 356 Temperature: 1.000000 Total energy: -983.448312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.448312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.648312 (E_RNA) where: Base-Base interactions energy: -587.831 where: short stacking energy: -261.122 Base-Backbone interact. energy: -1.562 local terms energy: -266.255161 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -73.283 Dist. restrs. and SS energy: -127.800 (S_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: 356 Temperature: 1.050000 Total energy: -965.604834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.604834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.004834 (E_RNA) where: Base-Base interactions energy: -568.350 where: short stacking energy: -243.606 Base-Backbone interact. energy: -0.347 local terms energy: -267.308066 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -61.775 flat angles C4'-P-C4' energy: -59.369 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -64.573 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -937.848821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.848821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.048821 (E_RNA) where: Base-Base interactions energy: -536.833 where: short stacking energy: -246.907 Base-Backbone interact. energy: -1.233 local terms energy: -271.982139 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -39.306 tors. eta vs tors. theta energy: -64.908 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -910.591450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.591450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.791450 (E_RNA) where: Base-Base interactions energy: -542.727 where: short stacking energy: -227.683 Base-Backbone interact. energy: -0.690 local terms energy: -239.374590 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -63.299 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -888.147996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.147996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.147996 (E_RNA) where: Base-Base interactions energy: -528.389 where: short stacking energy: -219.483 Base-Backbone interact. energy: 0.770 local terms energy: -234.528641 where: bonds (distance) C4'-P energy: -43.768 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -57.808 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -837.250199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.250199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.250199 (E_RNA) where: Base-Base interactions energy: -496.040 where: short stacking energy: -194.907 Base-Backbone interact. energy: -0.457 local terms energy: -214.753298 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -710.544063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.544063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.544063 (E_RNA) where: Base-Base interactions energy: -389.887 where: short stacking energy: -152.726 Base-Backbone interact. energy: -0.829 local terms energy: -193.828545 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -682.538606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.538606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.938606 (E_RNA) where: Base-Base interactions energy: -371.544 where: short stacking energy: -161.278 Base-Backbone interact. energy: -2.540 local terms energy: -187.853936 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1046.680832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.680832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.080832 (E_RNA) where: Base-Base interactions energy: -640.756 where: short stacking energy: -266.578 Base-Backbone interact. energy: -1.034 local terms energy: -275.290433 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -65.350 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -74.714 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -996.412065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.412065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.812065 (E_RNA) where: Base-Base interactions energy: -589.544 where: short stacking energy: -260.262 Base-Backbone interact. energy: -0.564 local terms energy: -276.703196 where: bonds (distance) C4'-P energy: -57.193 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -43.167 tors. eta vs tors. theta energy: -65.954 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -988.573512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.573512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.773512 (E_RNA) where: Base-Base interactions energy: -590.157 where: short stacking energy: -258.376 Base-Backbone interact. energy: 0.930 local terms energy: -289.546903 where: bonds (distance) C4'-P energy: -54.765 bonds (distance) P-C4' energy: -54.284 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -46.439 tors. eta vs tors. theta energy: -74.450 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -945.386782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.386782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.386782 (E_RNA) where: Base-Base interactions energy: -551.744 where: short stacking energy: -221.440 Base-Backbone interact. energy: -1.009 local terms energy: -266.633881 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -61.757 flat angles C4'-P-C4' energy: -55.523 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -59.564 Dist. restrs. and SS energy: -126.000 (S_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: 357 Temperature: 1.100000 Total energy: -920.771336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.771336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.171336 (E_RNA) where: Base-Base interactions energy: -539.824 where: short stacking energy: -233.642 Base-Backbone interact. energy: 0.608 local terms energy: -251.955085 where: bonds (distance) C4'-P energy: -58.195 bonds (distance) P-C4' energy: -36.706 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -62.861 Dist. restrs. and SS energy: -129.600 (S_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: 357 Temperature: 1.150000 Total energy: -905.663392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.663392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.663392 (E_RNA) where: Base-Base interactions energy: -537.463 where: short stacking energy: -223.076 Base-Backbone interact. energy: -1.057 local terms energy: -241.143461 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -38.109 tors. eta vs tors. theta energy: -58.301 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -831.648952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.648952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.048952 (E_RNA) where: Base-Base interactions energy: -499.697 where: short stacking energy: -199.448 Base-Backbone interact. energy: -0.573 local terms energy: -201.778642 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -830.729796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.729796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.929796 (E_RNA) where: Base-Base interactions energy: -491.430 where: short stacking energy: -198.341 Base-Backbone interact. energy: -0.837 local terms energy: -210.662582 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -706.454023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.454023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.454023 (E_RNA) where: Base-Base interactions energy: -370.220 where: short stacking energy: -152.192 Base-Backbone interact. energy: 0.277 local terms energy: -210.510976 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -701.054880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.054880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.454880 (E_RNA) where: Base-Base interactions energy: -381.686 where: short stacking energy: -148.275 Base-Backbone interact. energy: -0.306 local terms energy: -189.462711 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1057.673109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.673109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.073109 (E_RNA) where: Base-Base interactions energy: -630.564 where: short stacking energy: -259.520 Base-Backbone interact. energy: -0.255 local terms energy: -297.254538 where: bonds (distance) C4'-P energy: -59.461 bonds (distance) P-C4' energy: -59.513 flat angles C4'-P-C4' energy: -63.996 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -75.794 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1000.408574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.408574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.808574 (E_RNA) where: Base-Base interactions energy: -592.709 where: short stacking energy: -248.174 Base-Backbone interact. energy: -0.065 local terms energy: -278.035444 where: bonds (distance) C4'-P energy: -57.319 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -59.628 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -67.732 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -992.434307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.434307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.834307 (E_RNA) where: Base-Base interactions energy: -601.547 where: short stacking energy: -278.299 Base-Backbone interact. energy: 0.061 local terms energy: -279.348421 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -57.668 flat angles P-C4'-P energy: -44.523 tors. eta vs tors. theta energy: -73.167 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -952.780405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.780405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.980405 (E_RNA) where: Base-Base interactions energy: -555.273 where: short stacking energy: -238.396 Base-Backbone interact. energy: -0.619 local terms energy: -269.088169 where: bonds (distance) C4'-P energy: -52.872 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -43.533 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: -127.800 (S_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: 358 Temperature: 1.100000 Total energy: -920.298624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.298624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.298624 (E_RNA) where: Base-Base interactions energy: -533.412 where: short stacking energy: -233.951 Base-Backbone interact. energy: -0.456 local terms energy: -260.431231 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -34.974 tors. eta vs tors. theta energy: -66.077 Dist. restrs. and SS energy: -126.000 (S_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: 358 Temperature: 1.150000 Total energy: -898.040892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.040892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.040892 (E_RNA) where: Base-Base interactions energy: -528.250 where: short stacking energy: -221.778 Base-Backbone interact. energy: 0.476 local terms energy: -244.266967 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -58.592 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -54.493 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -858.700933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.700933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.900933 (E_RNA) where: Base-Base interactions energy: -512.430 where: short stacking energy: -210.003 Base-Backbone interact. energy: -1.533 local terms energy: -216.938438 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -772.628427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.628427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.228427 (E_RNA) where: Base-Base interactions energy: -435.368 where: short stacking energy: -177.602 Base-Backbone interact. energy: -1.045 local terms energy: -213.816074 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -54.295 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -717.012476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.012476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.412476 (E_RNA) where: Base-Base interactions energy: -402.365 where: short stacking energy: -178.701 Base-Backbone interact. energy: 0.260 local terms energy: -194.306967 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. 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: -691.253579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.253579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.453579 (E_RNA) where: Base-Base interactions energy: -378.930 where: short stacking energy: -152.791 Base-Backbone interact. energy: 1.322 local terms energy: -185.845935 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1060.286721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.286721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.686721 (E_RNA) where: Base-Base interactions energy: -638.438 where: short stacking energy: -261.814 Base-Backbone interact. energy: -0.602 local terms energy: -291.647532 where: bonds (distance) C4'-P energy: -56.991 bonds (distance) P-C4' energy: -54.174 flat angles C4'-P-C4' energy: -62.266 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -77.924 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1020.403686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.403686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.803686 (E_RNA) where: Base-Base interactions energy: -612.134 where: short stacking energy: -251.981 Base-Backbone interact. energy: -0.991 local terms energy: -277.678505 where: bonds (distance) C4'-P energy: -55.235 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -59.303 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -68.968 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -986.945308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.945308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.345308 (E_RNA) where: Base-Base interactions energy: -593.229 where: short stacking energy: -256.771 Base-Backbone interact. energy: -0.739 local terms energy: -281.376681 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -52.103 flat angles C4'-P-C4' energy: -64.102 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -73.131 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -947.735044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.735044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.935044 (E_RNA) where: Base-Base interactions energy: -570.323 where: short stacking energy: -242.329 Base-Backbone interact. energy: 1.554 local terms energy: -251.166283 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -58.853 Dist. restrs. and SS energy: -127.800 (S_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: 359 Temperature: 1.100000 Total energy: -933.637304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.637304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.837304 (E_RNA) where: Base-Base interactions energy: -538.617 where: short stacking energy: -231.344 Base-Backbone interact. energy: 0.194 local terms energy: -267.414883 where: bonds (distance) C4'-P energy: -57.286 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -61.697 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -883.813766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.813766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.013766 (E_RNA) where: Base-Base interactions energy: -524.915 where: short stacking energy: -222.430 Base-Backbone interact. energy: 0.197 local terms energy: -231.295522 where: bonds (distance) C4'-P energy: -39.721 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -884.224211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.224211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.224211 (E_RNA) where: Base-Base interactions energy: -507.860 where: short stacking energy: -213.231 Base-Backbone interact. energy: -0.177 local terms energy: -250.187504 where: bonds (distance) C4'-P energy: -59.193 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -53.596 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -753.948823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.948823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.948823 (E_RNA) where: Base-Base interactions energy: -404.081 where: short stacking energy: -178.473 Base-Backbone interact. energy: -1.495 local terms energy: -222.372380 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -755.103754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.103754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.103754 (E_RNA) where: Base-Base interactions energy: -405.927 where: short stacking energy: -173.342 Base-Backbone interact. energy: -0.957 local terms energy: -222.219505 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -50.413 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -711.431274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.431274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.031274 (E_RNA) where: Base-Base interactions energy: -382.302 where: short stacking energy: -156.338 Base-Backbone interact. energy: -2.396 local terms energy: -204.332879 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -36.497 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1057.551892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.551892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.551892 (E_RNA) where: Base-Base interactions energy: -637.962 where: short stacking energy: -269.743 Base-Backbone interact. energy: -0.542 local terms energy: -293.047714 where: bonds (distance) C4'-P energy: -58.671 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -60.977 flat angles P-C4'-P energy: -47.818 tors. eta vs tors. theta energy: -72.136 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -999.630423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.630423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.030423 (E_RNA) where: Base-Base interactions energy: -584.978 where: short stacking energy: -261.180 Base-Backbone interact. energy: -0.590 local terms energy: -284.462667 where: bonds (distance) C4'-P energy: -57.580 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -60.807 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -74.154 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -968.716873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.716873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.716873 (E_RNA) where: Base-Base interactions energy: -566.576 where: short stacking energy: -249.968 Base-Backbone interact. energy: -1.326 local terms energy: -274.814912 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -61.971 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -65.617 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -968.491821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.491821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.491821 (E_RNA) where: Base-Base interactions energy: -563.519 where: short stacking energy: -243.896 Base-Backbone interact. energy: 1.228 local terms energy: -298.200633 where: bonds (distance) C4'-P energy: -54.510 bonds (distance) P-C4' energy: -57.518 flat angles C4'-P-C4' energy: -64.935 flat angles P-C4'-P energy: -44.890 tors. eta vs tors. theta energy: -76.347 Dist. restrs. and SS energy: -108.000 (S_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: 360 Temperature: 1.100000 Total energy: -893.462791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.462791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.862791 (E_RNA) where: Base-Base interactions energy: -521.940 where: short stacking energy: -213.964 Base-Backbone interact. energy: -0.287 local terms energy: -241.635748 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: -129.600 (S_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: 360 Temperature: 1.150000 Total energy: -894.204003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.204003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.404003 (E_RNA) where: Base-Base interactions energy: -522.185 where: short stacking energy: -212.656 Base-Backbone interact. energy: -1.302 local terms energy: -242.916617 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -57.135 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -881.404209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.404209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.604209 (E_RNA) where: Base-Base interactions energy: -514.143 where: short stacking energy: -216.052 Base-Backbone interact. energy: -0.399 local terms energy: -239.062259 where: bonds (distance) C4'-P energy: -42.949 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -40.900 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -757.756788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.756788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.756788 (E_RNA) where: Base-Base interactions energy: -425.830 where: short stacking energy: -181.269 Base-Backbone interact. energy: -0.376 local terms energy: -205.549925 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -47.874 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -711.128328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.128328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.928328 (E_RNA) where: Base-Base interactions energy: -389.435 where: short stacking energy: -151.899 Base-Backbone interact. energy: -1.651 local terms energy: -195.842531 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -21.825 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -712.535264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.535264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.735264 (E_RNA) where: Base-Base interactions energy: -379.341 where: short stacking energy: -156.927 Base-Backbone interact. energy: 0.344 local terms energy: -205.738487 where: bonds (distance) C4'-P energy: -37.457 bonds (distance) P-C4' energy: -58.514 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1049.662884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.662884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.062884 (E_RNA) where: Base-Base interactions energy: -643.338 where: short stacking energy: -258.706 Base-Backbone interact. energy: -0.598 local terms energy: -276.126381 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -54.252 flat angles C4'-P-C4' energy: -59.194 flat angles P-C4'-P energy: -40.651 tors. eta vs tors. theta energy: -66.816 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -993.201557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.201557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.201557 (E_RNA) where: Base-Base interactions energy: -575.981 where: short stacking energy: -262.299 Base-Backbone interact. energy: -0.094 local terms energy: -291.126570 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -60.208 flat angles C4'-P-C4' energy: -64.744 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -65.406 Dist. restrs. and SS energy: -126.000 (S_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: 361 Temperature: 1.000000 Total energy: -980.838441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.838441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.838441 (E_RNA) where: Base-Base interactions energy: -578.476 where: short stacking energy: -240.327 Base-Backbone interact. energy: 0.530 local terms energy: -276.892450 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -54.208 flat angles C4'-P-C4' energy: -64.630 flat angles P-C4'-P energy: -42.616 tors. eta vs tors. theta energy: -64.714 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -991.054076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.054076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.254076 (E_RNA) where: Base-Base interactions energy: -602.424 where: short stacking energy: -270.884 Base-Backbone interact. energy: -0.845 local terms energy: -277.985645 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -58.550 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -37.806 tors. eta vs tors. theta energy: -81.759 Dist. restrs. and SS energy: -109.800 (S_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: 361 Temperature: 1.100000 Total energy: -915.544579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.544579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.944579 (E_RNA) where: Base-Base interactions energy: -537.600 where: short stacking energy: -210.837 Base-Backbone interact. energy: -1.393 local terms energy: -246.951877 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -41.864 tors. eta vs tors. theta energy: -57.248 Dist. restrs. and SS energy: -129.600 (S_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: 361 Temperature: 1.150000 Total energy: -900.922468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.922468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.322468 (E_RNA) where: Base-Base interactions energy: -515.472 where: short stacking energy: -211.329 Base-Backbone interact. energy: -0.817 local terms energy: -255.033830 where: bonds (distance) C4'-P energy: -51.006 bonds (distance) P-C4' energy: -52.509 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -59.974 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -883.934066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.934066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.134066 (E_RNA) where: Base-Base interactions energy: -512.315 where: short stacking energy: -213.473 Base-Backbone interact. energy: -0.416 local terms energy: -243.402443 where: bonds (distance) C4'-P energy: -45.734 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -59.068 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -771.519490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.519490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.919490 (E_RNA) where: Base-Base interactions energy: -424.102 where: short stacking energy: -197.531 Base-Backbone interact. energy: -0.354 local terms energy: -217.463926 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -55.651 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -744.787669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.787669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.787669 (E_RNA) where: Base-Base interactions energy: -407.390 where: short stacking energy: -179.031 Base-Backbone interact. energy: 2.174 local terms energy: -213.571368 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -53.184 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -703.589887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.589887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.389887 (E_RNA) where: Base-Base interactions energy: -373.278 where: short stacking energy: -150.815 Base-Backbone interact. energy: 0.751 local terms energy: -206.862961 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1050.320392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.320392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.720392 (E_RNA) where: Base-Base interactions energy: -639.930 where: short stacking energy: -261.367 Base-Backbone interact. energy: -0.663 local terms energy: -280.127980 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -67.637 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -992.091892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.091892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.291892 (E_RNA) where: Base-Base interactions energy: -587.893 where: short stacking energy: -263.266 Base-Backbone interact. energy: -0.236 local terms energy: -276.163198 where: bonds (distance) C4'-P energy: -58.133 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -60.663 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -69.273 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -975.451013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.451013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.451013 (E_RNA) where: Base-Base interactions energy: -572.161 where: short stacking energy: -237.094 Base-Backbone interact. energy: -1.081 local terms energy: -276.209263 where: bonds (distance) C4'-P energy: -58.198 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -60.895 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -69.687 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -993.598204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.598204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.198204 (E_RNA) where: Base-Base interactions energy: -608.685 where: short stacking energy: -274.508 Base-Backbone interact. energy: -0.563 local terms energy: -270.950707 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -60.484 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -84.877 Dist. restrs. and SS energy: -113.400 (S_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: 362 Temperature: 1.100000 Total energy: -906.198207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.198207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.398207 (E_RNA) where: Base-Base interactions energy: -551.570 where: short stacking energy: -219.393 Base-Backbone interact. energy: -0.892 local terms energy: -225.935887 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -897.042157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.042157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.042157 (E_RNA) where: Base-Base interactions energy: -527.063 where: short stacking energy: -224.691 Base-Backbone interact. energy: -0.777 local terms energy: -243.201860 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -67.703 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -871.734208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.734208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.734208 (E_RNA) where: Base-Base interactions energy: -512.544 where: short stacking energy: -202.388 Base-Backbone interact. energy: 0.673 local terms energy: -233.862470 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -782.196176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.196176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.596176 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -185.823 Base-Backbone interact. energy: -1.907 local terms energy: -213.705482 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -31.598 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: -129.600 (S_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: -765.309055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.309055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.709055 (E_RNA) where: Base-Base interactions energy: -413.292 where: short stacking energy: -180.871 Base-Backbone interact. energy: -0.118 local terms energy: -222.299291 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -59.522 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: -129.600 (S_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: 362 Temperature: 1.350000 Total energy: -702.732903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.732903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.532903 (E_RNA) where: Base-Base interactions energy: -377.969 where: short stacking energy: -158.268 Base-Backbone interact. energy: 0.262 local terms energy: -200.825740 where: bonds (distance) C4'-P energy: -48.749 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1045.209015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.209015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.609015 (E_RNA) where: Base-Base interactions energy: -636.528 where: short stacking energy: -257.352 Base-Backbone interact. energy: 0.320 local terms energy: -279.401243 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -60.038 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -68.157 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -993.635951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.635951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.035951 (E_RNA) where: Base-Base interactions energy: -585.947 where: short stacking energy: -264.970 Base-Backbone interact. energy: -0.982 local terms energy: -277.107073 where: bonds (distance) C4'-P energy: -59.932 bonds (distance) P-C4' energy: -53.272 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -71.463 Dist. restrs. and SS energy: -129.600 (S_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: 363 Temperature: 1.000000 Total energy: -969.283075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.283075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.283075 (E_RNA) where: Base-Base interactions energy: -580.770 where: short stacking energy: -250.389 Base-Backbone interact. energy: -0.415 local terms energy: -262.097664 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -52.072 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -70.427 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -994.090464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.090464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.490464 (E_RNA) where: Base-Base interactions energy: -591.923 where: short stacking energy: -264.590 Base-Backbone interact. energy: 0.076 local terms energy: -299.643780 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -64.532 flat angles P-C4'-P energy: -47.956 tors. eta vs tors. theta energy: -78.848 Dist. restrs. and SS energy: -102.600 (S_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: 363 Temperature: 1.100000 Total energy: -928.495540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.495540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.695540 (E_RNA) where: Base-Base interactions energy: -544.744 where: short stacking energy: -237.744 Base-Backbone interact. energy: -0.927 local terms energy: -255.024515 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -48.035 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -69.074 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -901.132465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.132465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.132465 (E_RNA) where: Base-Base interactions energy: -532.193 where: short stacking energy: -223.768 Base-Backbone interact. energy: 0.302 local terms energy: -243.241868 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -57.629 Dist. restrs. and SS energy: -126.000 (S_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: 363 Temperature: 1.200000 Total energy: -885.709701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.709701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.509701 (E_RNA) where: Base-Base interactions energy: -529.778 where: short stacking energy: -217.107 Base-Backbone interact. energy: -0.359 local terms energy: -231.372495 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -761.254964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.254964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.654964 (E_RNA) where: Base-Base interactions energy: -425.643 where: short stacking energy: -169.569 Base-Backbone interact. energy: 4.337 local terms energy: -210.348768 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -43.363 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -733.742007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.742007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.142007 (E_RNA) where: Base-Base interactions energy: -398.064 where: short stacking energy: -177.234 Base-Backbone interact. energy: -1.587 local terms energy: -204.491174 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -57.595 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: -129.600 (S_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: 363 Temperature: 1.350000 Total energy: -690.492717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.492717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.492717 (E_RNA) where: Base-Base interactions energy: -369.723 where: short stacking energy: -151.501 Base-Backbone interact. energy: -0.371 local terms energy: -194.399507 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1055.748852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.748852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.948852 (E_RNA) where: Base-Base interactions energy: -639.882 where: short stacking energy: -279.837 Base-Backbone interact. energy: 0.882 local terms energy: -288.948778 where: bonds (distance) C4'-P energy: -58.836 bonds (distance) P-C4' energy: -59.161 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -35.754 tors. eta vs tors. theta energy: -72.481 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -997.101629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.101629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.501629 (E_RNA) where: Base-Base interactions energy: -586.719 where: short stacking energy: -274.644 Base-Backbone interact. energy: -0.279 local terms energy: -280.503302 where: bonds (distance) C4'-P energy: -59.753 bonds (distance) P-C4' energy: -51.920 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -75.376 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1004.528886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.528886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.128886 (E_RNA) where: Base-Base interactions energy: -606.992 where: short stacking energy: -276.773 Base-Backbone interact. energy: 0.384 local terms energy: -284.521061 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -86.526 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -929.458277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.458277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.458277 (E_RNA) where: Base-Base interactions energy: -531.746 where: short stacking energy: -231.309 Base-Backbone interact. energy: 0.720 local terms energy: -272.432680 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -61.476 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -67.028 Dist. restrs. and SS energy: -126.000 (S_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: 364 Temperature: 1.100000 Total energy: -928.483206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.483206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.883206 (E_RNA) where: Base-Base interactions energy: -552.718 where: short stacking energy: -225.166 Base-Backbone interact. energy: -0.238 local terms energy: -245.926700 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -49.860 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: -129.600 (S_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: 364 Temperature: 1.150000 Total energy: -906.231807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.231807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.431807 (E_RNA) where: Base-Base interactions energy: -527.886 where: short stacking energy: -235.000 Base-Backbone interact. energy: -0.701 local terms energy: -249.844417 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -60.687 Dist. restrs. and SS energy: -127.800 (S_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: 364 Temperature: 1.200000 Total energy: -892.315670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.315670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.315670 (E_RNA) where: Base-Base interactions energy: -534.765 where: short stacking energy: -218.996 Base-Backbone interact. energy: -0.708 local terms energy: -230.843242 where: bonds (distance) C4'-P energy: -52.783 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -762.361143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.361143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.561143 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -192.955 Base-Backbone interact. energy: -0.418 local terms energy: -214.818142 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -45.438 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -763.269174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.269174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.069174 (E_RNA) where: Base-Base interactions energy: -421.309 where: short stacking energy: -177.297 Base-Backbone interact. energy: 1.007 local terms energy: -218.767081 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -705.152989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.152989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.152989 (E_RNA) where: Base-Base interactions energy: -385.475 where: short stacking energy: -161.722 Base-Backbone interact. energy: -1.141 local terms energy: -192.537003 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -44.337 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1046.803814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.803814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.203814 (E_RNA) where: Base-Base interactions energy: -640.753 where: short stacking energy: -268.100 Base-Backbone interact. energy: -0.454 local terms energy: -275.997062 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -51.720 flat angles C4'-P-C4' energy: -63.493 flat angles P-C4'-P energy: -44.277 tors. eta vs tors. theta energy: -72.443 Dist. restrs. and SS energy: -129.600 (S_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: 365 Temperature: 0.950000 Total energy: -1017.600107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.600107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.200107 (E_RNA) where: Base-Base interactions energy: -607.525 where: short stacking energy: -268.375 Base-Backbone interact. energy: -1.081 local terms energy: -295.593742 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -61.415 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -50.123 tors. eta vs tors. theta energy: -78.133 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -986.762526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.762526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.962526 (E_RNA) where: Base-Base interactions energy: -576.235 where: short stacking energy: -258.476 Base-Backbone interact. energy: -0.673 local terms energy: -282.054591 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -63.607 flat angles P-C4'-P energy: -39.925 tors. eta vs tors. theta energy: -72.027 Dist. restrs. and SS energy: -127.800 (S_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: 365 Temperature: 1.050000 Total energy: -954.394898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.394898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.794898 (E_RNA) where: Base-Base interactions energy: -576.719 where: short stacking energy: -237.868 Base-Backbone interact. energy: -1.389 local terms energy: -246.687354 where: bonds (distance) C4'-P energy: -52.184 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -65.544 Dist. restrs. and SS energy: -129.600 (S_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: 365 Temperature: 1.100000 Total energy: -922.058237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.058237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.058237 (E_RNA) where: Base-Base interactions energy: -535.208 where: short stacking energy: -221.944 Base-Backbone interact. energy: 0.544 local terms energy: -261.394478 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -69.766 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -67.422 Dist. restrs. and SS energy: -126.000 (S_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: 365 Temperature: 1.150000 Total energy: -917.240608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.240608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.240608 (E_RNA) where: Base-Base interactions energy: -548.736 where: short stacking energy: -235.112 Base-Backbone interact. energy: 0.025 local terms energy: -242.529739 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -62.257 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -61.369 Dist. restrs. and SS energy: -126.000 (S_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: 365 Temperature: 1.200000 Total energy: -899.414178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.414178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.414178 (E_RNA) where: Base-Base interactions energy: -530.910 where: short stacking energy: -218.532 Base-Backbone interact. energy: 0.477 local terms energy: -242.980418 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: -126.000 (S_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: 365 Temperature: 1.250000 Total energy: -762.570474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.570474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.770474 (E_RNA) where: Base-Base interactions energy: -409.874 where: short stacking energy: -174.629 Base-Backbone interact. energy: -1.125 local terms energy: -223.771179 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: -127.800 (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: 365 Temperature: 1.300000 Total energy: -742.923545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.923545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.123545 (E_RNA) where: Base-Base interactions energy: -394.257 where: short stacking energy: -173.045 Base-Backbone interact. energy: 0.773 local terms energy: -221.639255 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -684.877678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.877678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.877678 (E_RNA) where: Base-Base interactions energy: -386.838 where: short stacking energy: -165.152 Base-Backbone interact. energy: 0.364 local terms energy: -172.403323 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -30.305 Dist. restrs. and SS energy: -126.000 (S_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: 366 Temperature: 0.900000 Total energy: -1039.727953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.727953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.727953 (E_RNA) where: Base-Base interactions energy: -634.372 where: short stacking energy: -286.990 Base-Backbone interact. energy: -0.576 local terms energy: -296.779972 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -64.001 flat angles P-C4'-P energy: -43.687 tors. eta vs tors. theta energy: -84.349 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1025.649840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.649840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.649840 (E_RNA) where: Base-Base interactions energy: -640.540 where: short stacking energy: -272.834 Base-Backbone interact. energy: 1.866 local terms energy: -260.975279 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -67.395 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -65.890 Dist. restrs. and SS energy: -126.000 (S_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: 366 Temperature: 1.000000 Total energy: -963.097660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.097660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.897660 (E_RNA) where: Base-Base interactions energy: -569.718 where: short stacking energy: -231.593 Base-Backbone interact. energy: -2.368 local terms energy: -266.812439 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -58.140 flat angles C4'-P-C4' energy: -61.026 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -944.770480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.770480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.170480 (E_RNA) where: Base-Base interactions energy: -571.357 where: short stacking energy: -249.568 Base-Backbone interact. energy: -0.751 local terms energy: -243.062413 where: bonds (distance) C4'-P energy: -49.701 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -52.025 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -65.608 Dist. restrs. and SS energy: -129.600 (S_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: 366 Temperature: 1.100000 Total energy: -916.056343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.056343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.056343 (E_RNA) where: Base-Base interactions energy: -533.106 where: short stacking energy: -215.828 Base-Backbone interact. energy: -0.810 local terms energy: -256.140547 where: bonds (distance) C4'-P energy: -51.226 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -54.682 Dist. restrs. and SS energy: -126.000 (S_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: 366 Temperature: 1.150000 Total energy: -908.515423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.515423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.315423 (E_RNA) where: Base-Base interactions energy: -535.836 where: short stacking energy: -228.823 Base-Backbone interact. energy: 1.062 local terms energy: -249.541908 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -59.583 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -56.615 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -871.057458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.057458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.257458 (E_RNA) where: Base-Base interactions energy: -512.474 where: short stacking energy: -211.282 Base-Backbone interact. energy: 0.098 local terms energy: -230.880978 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -61.743 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -758.275941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.275941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.675941 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -168.986 Base-Backbone interact. energy: 2.061 local terms energy: -221.863230 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: -129.600 (S_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: -739.702674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.702674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.702674 (E_RNA) where: Base-Base interactions energy: -413.206 where: short stacking energy: -177.118 Base-Backbone interact. energy: -1.063 local terms energy: -199.434231 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: -126.000 (S_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: 366 Temperature: 1.350000 Total energy: -698.500957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.500957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.700957 (E_RNA) where: Base-Base interactions energy: -386.968 where: short stacking energy: -149.589 Base-Backbone interact. energy: -1.353 local terms energy: -182.380529 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: -127.800 (S_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: 367 Temperature: 0.900000 Total energy: -1043.433704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.433704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.633704 (E_RNA) where: Base-Base interactions energy: -633.687 where: short stacking energy: -291.729 Base-Backbone interact. energy: 0.474 local terms energy: -300.420426 where: bonds (distance) C4'-P energy: -56.482 bonds (distance) P-C4' energy: -60.963 flat angles C4'-P-C4' energy: -62.533 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -80.825 Dist. restrs. and SS energy: -109.800 (S_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: 367 Temperature: 0.950000 Total energy: -987.105234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.105234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.305234 (E_RNA) where: Base-Base interactions energy: -579.794 where: short stacking energy: -244.926 Base-Backbone interact. energy: 0.083 local terms energy: -279.594277 where: bonds (distance) C4'-P energy: -53.358 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -66.151 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -67.407 Dist. restrs. and SS energy: -127.800 (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: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1028.672909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.672909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.072909 (E_RNA) where: Base-Base interactions energy: -623.032 where: short stacking energy: -254.634 Base-Backbone interact. energy: 1.569 local terms energy: -277.609689 where: bonds (distance) C4'-P energy: -57.844 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -59.060 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -64.826 Dist. restrs. and SS energy: -129.600 (S_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: 367 Temperature: 1.050000 Total energy: -932.379854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.379854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.579854 (E_RNA) where: Base-Base interactions energy: -550.185 where: short stacking energy: -225.568 Base-Backbone interact. energy: -1.936 local terms energy: -252.458527 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -62.658 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -935.046977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.046977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.846977 (E_RNA) where: Base-Base interactions energy: -552.810 where: short stacking energy: -227.580 Base-Backbone interact. energy: -1.424 local terms energy: -256.612513 where: bonds (distance) C4'-P energy: -54.540 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -58.800 Dist. restrs. and SS energy: -124.200 (S_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: -899.012702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.012702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.412702 (E_RNA) where: Base-Base interactions energy: -513.028 where: short stacking energy: -219.931 Base-Backbone interact. energy: -1.773 local terms energy: -254.611272 where: bonds (distance) C4'-P energy: -58.123 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -64.144 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -59.117 Dist. restrs. and SS energy: -129.600 (S_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: 367 Temperature: 1.200000 Total energy: -867.142828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.142828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.542828 (E_RNA) where: Base-Base interactions energy: -516.505 where: short stacking energy: -228.530 Base-Backbone interact. energy: -0.642 local terms energy: -220.395942 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -60.832 Dist. restrs. and SS energy: -129.600 (S_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: 367 Temperature: 1.250000 Total energy: -770.872998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.872998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.072998 (E_RNA) where: Base-Base interactions energy: -413.059 where: short stacking energy: -162.977 Base-Backbone interact. energy: 0.790 local terms energy: -230.804367 where: bonds (distance) C4'-P energy: -47.953 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: -127.800 (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: 367 Temperature: 1.300000 Total energy: -729.710888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.710888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.510888 (E_RNA) where: Base-Base interactions energy: -404.585 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.322 local terms energy: -200.603424 where: bonds (distance) C4'-P energy: -47.631 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: -124.200 (S_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: 367 Temperature: 1.350000 Total energy: -717.570973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.570973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.970973 (E_RNA) where: Base-Base interactions energy: -389.070 where: short stacking energy: -163.380 Base-Backbone interact. energy: 0.074 local terms energy: -198.974890 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -54.804 Dist. restrs. and SS energy: -129.600 (S_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: 368 Temperature: 0.900000 Total energy: -1054.105490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.105490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.705490 (E_RNA) where: Base-Base interactions energy: -642.658 where: short stacking energy: -284.189 Base-Backbone interact. energy: 1.690 local terms energy: -299.737200 where: bonds (distance) C4'-P energy: -60.925 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -66.140 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -81.724 Dist. restrs. and SS energy: -113.400 (S_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: -974.621205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.621205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.621205 (E_RNA) where: Base-Base interactions energy: -588.188 where: short stacking energy: -244.378 Base-Backbone interact. energy: -1.510 local terms energy: -258.923539 where: bonds (distance) C4'-P energy: -58.757 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -62.676 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1018.268086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.268086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.468086 (E_RNA) where: Base-Base interactions energy: -616.990 where: short stacking energy: -258.661 Base-Backbone interact. energy: 1.529 local terms energy: -275.006156 where: bonds (distance) C4'-P energy: -50.841 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -61.890 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -71.493 Dist. restrs. and SS energy: -127.800 (S_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: -949.064849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.064849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.464849 (E_RNA) where: Base-Base interactions energy: -561.130 where: short stacking energy: -234.897 Base-Backbone interact. energy: -0.867 local terms energy: -257.467457 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -57.608 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -67.706 Dist. restrs. and SS energy: -129.600 (S_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: -928.123656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.123656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.123656 (E_RNA) where: Base-Base interactions energy: -544.431 where: short stacking energy: -228.606 Base-Backbone interact. energy: 0.733 local terms energy: -258.425815 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -55.531 flat angles P-C4'-P energy: -37.370 tors. eta vs tors. theta energy: -69.694 Dist. restrs. and SS energy: -126.000 (S_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: 368 Temperature: 1.150000 Total energy: -892.694877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.694877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.694877 (E_RNA) where: Base-Base interactions energy: -522.414 where: short stacking energy: -220.745 Base-Backbone interact. energy: -1.391 local terms energy: -242.889888 where: bonds (distance) C4'-P energy: -51.887 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -59.189 Dist. restrs. and SS energy: -126.000 (S_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: 368 Temperature: 1.200000 Total energy: -870.565884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.565884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.765884 (E_RNA) where: Base-Base interactions energy: -514.834 where: short stacking energy: -204.251 Base-Backbone interact. energy: 1.875 local terms energy: -229.806645 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -37.810 tors. eta vs tors. theta energy: -54.722 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -754.178779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.178779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.778779 (E_RNA) where: Base-Base interactions energy: -432.455 where: short stacking energy: -173.578 Base-Backbone interact. energy: -0.662 local terms energy: -198.661693 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: -122.400 (S_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: 368 Temperature: 1.300000 Total energy: -731.698238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.698238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.898238 (E_RNA) where: Base-Base interactions energy: -396.999 where: short stacking energy: -171.967 Base-Backbone interact. energy: 3.277 local terms energy: -210.176194 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -42.356 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -721.056550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.056550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.656550 (E_RNA) where: Base-Base interactions energy: -409.112 where: short stacking energy: -164.019 Base-Backbone interact. energy: 0.618 local terms energy: -190.162343 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1032.835440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.835440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.235440 (E_RNA) where: Base-Base interactions energy: -631.319 where: short stacking energy: -281.811 Base-Backbone interact. energy: -0.236 local terms energy: -289.680104 where: bonds (distance) C4'-P energy: -63.397 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -60.293 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -82.775 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1038.128735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.128735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.528735 (E_RNA) where: Base-Base interactions energy: -625.475 where: short stacking energy: -265.163 Base-Backbone interact. energy: 0.213 local terms energy: -283.266592 where: bonds (distance) C4'-P energy: -54.137 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -63.988 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -74.484 Dist. restrs. and SS energy: -129.600 (S_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: -970.790786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.790786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.190786 (E_RNA) where: Base-Base interactions energy: -588.282 where: short stacking energy: -238.478 Base-Backbone interact. energy: 0.008 local terms energy: -252.916493 where: bonds (distance) C4'-P energy: -50.974 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -62.443 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -56.649 Dist. restrs. and SS energy: -129.600 (S_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: -931.510506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.510506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.310506 (E_RNA) where: Base-Base interactions energy: -544.868 where: short stacking energy: -234.806 Base-Backbone interact. energy: -0.839 local terms energy: -261.603349 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -54.962 flat angles C4'-P-C4' energy: -58.206 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -54.040 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -907.516596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.516596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.916596 (E_RNA) where: Base-Base interactions energy: -551.221 where: short stacking energy: -239.513 Base-Backbone interact. energy: 4.086 local terms energy: -230.781815 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -37.217 tors. eta vs tors. theta energy: -58.639 Dist. restrs. and SS energy: -129.600 (S_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: 369 Temperature: 1.150000 Total energy: -889.267886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.267886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.667886 (E_RNA) where: Base-Base interactions energy: -522.321 where: short stacking energy: -212.416 Base-Backbone interact. energy: -1.885 local terms energy: -235.462416 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -53.787 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: -129.600 (S_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: 369 Temperature: 1.200000 Total energy: -875.912730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.912730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.312730 (E_RNA) where: Base-Base interactions energy: -512.650 where: short stacking energy: -207.920 Base-Backbone interact. energy: 0.174 local terms energy: -233.836940 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -48.478 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -56.254 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -762.309799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.309799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.109799 (E_RNA) where: Base-Base interactions energy: -427.440 where: short stacking energy: -181.881 Base-Backbone interact. energy: -1.465 local terms energy: -209.204290 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: -124.200 (S_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: -703.498240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.498240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.698240 (E_RNA) where: Base-Base interactions energy: -377.584 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.880 local terms energy: -197.234222 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -702.050795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.050795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.650795 (E_RNA) where: Base-Base interactions energy: -408.798 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.124 local terms energy: -170.729364 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -40.164 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1043.910367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.910367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.110367 (E_RNA) where: Base-Base interactions energy: -640.627 where: short stacking energy: -286.563 Base-Backbone interact. energy: -0.842 local terms energy: -292.641405 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -59.197 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -88.999 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1027.315667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.315667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.315667 (E_RNA) where: Base-Base interactions energy: -633.535 where: short stacking energy: -248.577 Base-Backbone interact. energy: -0.734 local terms energy: -267.046648 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -56.676 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -963.673829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.673829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.473829 (E_RNA) where: Base-Base interactions energy: -578.400 where: short stacking energy: -254.147 Base-Backbone interact. energy: -1.000 local terms energy: -260.073187 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -41.721 tors. eta vs tors. theta energy: -68.178 Dist. restrs. and SS energy: -124.200 (S_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: -947.515662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.515662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.115662 (E_RNA) where: Base-Base interactions energy: -582.263 where: short stacking energy: -234.700 Base-Backbone interact. energy: -0.537 local terms energy: -242.316207 where: bonds (distance) C4'-P energy: -52.148 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -60.245 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -911.708504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.708504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.508504 (E_RNA) where: Base-Base interactions energy: -547.360 where: short stacking energy: -215.765 Base-Backbone interact. energy: -0.799 local terms energy: -239.350064 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -36.121 tors. eta vs tors. theta energy: -53.373 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -915.335802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.335802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.335802 (E_RNA) where: Base-Base interactions energy: -534.009 where: short stacking energy: -231.056 Base-Backbone interact. energy: -0.840 local terms energy: -254.487277 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -59.310 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -58.567 Dist. restrs. and SS energy: -126.000 (S_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: 370 Temperature: 1.200000 Total energy: -864.472323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.472323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.672323 (E_RNA) where: Base-Base interactions energy: -510.617 where: short stacking energy: -207.841 Base-Backbone interact. energy: 1.846 local terms energy: -227.901326 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -45.111 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -58.970 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -756.218077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.218077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.018077 (E_RNA) where: Base-Base interactions energy: -434.940 where: short stacking energy: -189.904 Base-Backbone interact. energy: 0.878 local terms energy: -197.956566 where: bonds (distance) C4'-P energy: -45.544 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -48.325 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: -124.200 (S_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: 370 Temperature: 1.300000 Total energy: -736.453068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.453068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.253068 (E_RNA) where: Base-Base interactions energy: -411.724 where: short stacking energy: -178.496 Base-Backbone interact. energy: 1.004 local terms energy: -201.533592 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -36.419 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: -124.200 (S_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: -699.275746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.275746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.475746 (E_RNA) where: Base-Base interactions energy: -384.369 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.927 local terms energy: -186.179586 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: -127.800 (S_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: 371 Temperature: 0.900000 Total energy: -1050.552184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.552184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.952184 (E_RNA) where: Base-Base interactions energy: -633.009 where: short stacking energy: -284.313 Base-Backbone interact. energy: -1.033 local terms energy: -304.911032 where: bonds (distance) C4'-P energy: -57.658 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -66.426 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -85.218 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1015.979178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.979178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.379178 (E_RNA) where: Base-Base interactions energy: -611.983 where: short stacking energy: -237.316 Base-Backbone interact. energy: -0.162 local terms energy: -274.234756 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -54.386 flat angles C4'-P-C4' energy: -58.942 flat angles P-C4'-P energy: -41.239 tors. eta vs tors. theta energy: -63.948 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -967.109338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.109338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.509338 (E_RNA) where: Base-Base interactions energy: -567.121 where: short stacking energy: -245.912 Base-Backbone interact. energy: 0.480 local terms energy: -270.868018 where: bonds (distance) C4'-P energy: -56.010 bonds (distance) P-C4' energy: -54.976 flat angles C4'-P-C4' energy: -58.526 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -64.130 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -939.747240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.747240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.947240 (E_RNA) where: Base-Base interactions energy: -553.377 where: short stacking energy: -241.041 Base-Backbone interact. energy: -0.234 local terms energy: -258.335918 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -60.912 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -60.003 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -928.887229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.887229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.087229 (E_RNA) where: Base-Base interactions energy: -549.895 where: short stacking energy: -228.840 Base-Backbone interact. energy: -0.843 local terms energy: -250.348542 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -56.935 flat angles C4'-P-C4' energy: -59.047 flat angles P-C4'-P energy: -37.738 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -915.671167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.671167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.071167 (E_RNA) where: Base-Base interactions energy: -538.028 where: short stacking energy: -240.621 Base-Backbone interact. energy: 1.504 local terms energy: -249.547663 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: -129.600 (S_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: 371 Temperature: 1.200000 Total energy: -875.034347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.034347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.834347 (E_RNA) where: Base-Base interactions energy: -505.971 where: short stacking energy: -196.423 Base-Backbone interact. energy: -0.738 local terms energy: -244.124559 where: bonds (distance) C4'-P energy: -55.924 bonds (distance) P-C4' energy: -53.319 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -781.418267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.418267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.818267 (E_RNA) where: Base-Base interactions energy: -442.088 where: short stacking energy: -191.573 Base-Backbone interact. energy: -1.196 local terms energy: -208.534815 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -52.427 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -718.346233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.346233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.546233 (E_RNA) where: Base-Base interactions energy: -380.199 where: short stacking energy: -153.405 Base-Backbone interact. energy: -0.742 local terms energy: -209.604697 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -55.776 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -706.801472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.801472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.201472 (E_RNA) where: Base-Base interactions energy: -384.389 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.556 local terms energy: -192.257024 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: -129.600 (S_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: 372 Temperature: 0.900000 Total energy: -1058.012990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.012990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.612990 (E_RNA) where: Base-Base interactions energy: -632.516 where: short stacking energy: -268.634 Base-Backbone interact. energy: -0.829 local terms energy: -311.268349 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -58.717 flat angles C4'-P-C4' energy: -64.343 flat angles P-C4'-P energy: -50.301 tors. eta vs tors. theta energy: -82.624 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1041.212157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.212157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.612157 (E_RNA) where: Base-Base interactions energy: -628.590 where: short stacking energy: -246.200 Base-Backbone interact. energy: -1.732 local terms energy: -281.290092 where: bonds (distance) C4'-P energy: -56.681 bonds (distance) P-C4' energy: -64.825 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -71.201 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -966.577222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.577222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.977222 (E_RNA) where: Base-Base interactions energy: -562.649 where: short stacking energy: -237.067 Base-Backbone interact. energy: 0.052 local terms energy: -274.379678 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -48.490 tors. eta vs tors. theta energy: -66.004 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -932.962842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.962842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.962842 (E_RNA) where: Base-Base interactions energy: -558.260 where: short stacking energy: -235.919 Base-Backbone interact. energy: -0.898 local terms energy: -247.805550 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -43.300 tors. eta vs tors. theta energy: -58.782 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -946.445807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.445807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.445807 (E_RNA) where: Base-Base interactions energy: -557.207 where: short stacking energy: -254.936 Base-Backbone interact. energy: 1.518 local terms energy: -264.757153 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -45.722 tors. eta vs tors. theta energy: -71.827 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -906.569862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.569862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.769862 (E_RNA) where: Base-Base interactions energy: -533.207 where: short stacking energy: -224.119 Base-Backbone interact. energy: -0.681 local terms energy: -244.881290 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -41.926 tors. eta vs tors. theta energy: -57.437 Dist. restrs. and SS energy: -127.800 (S_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: 372 Temperature: 1.200000 Total energy: -783.515158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.515158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.715158 (E_RNA) where: Base-Base interactions energy: -421.058 where: short stacking energy: -166.416 Base-Backbone interact. energy: -1.628 local terms energy: -233.029367 where: bonds (distance) C4'-P energy: -53.482 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -821.048131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.048131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.848131 (E_RNA) where: Base-Base interactions energy: -471.863 where: short stacking energy: -195.783 Base-Backbone interact. energy: -0.493 local terms energy: -224.492693 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: -124.200 (S_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: 372 Temperature: 1.300000 Total energy: -754.124645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.124645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.324645 (E_RNA) where: Base-Base interactions energy: -420.735 where: short stacking energy: -177.198 Base-Backbone interact. energy: -1.653 local terms energy: -203.936944 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -48.931 flat angles P-C4'-P energy: -32.107 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -699.409232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.409232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.809232 (E_RNA) where: Base-Base interactions energy: -377.173 where: short stacking energy: -148.724 Base-Backbone interact. energy: -1.099 local terms energy: -191.537458 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: -129.600 (S_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: 373 Temperature: 0.900000 Total energy: -1046.789233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.789233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.389233 (E_RNA) where: Base-Base interactions energy: -634.143 where: short stacking energy: -286.922 Base-Backbone interact. energy: -0.220 local terms energy: -299.026311 where: bonds (distance) C4'-P energy: -59.483 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -45.262 tors. eta vs tors. theta energy: -88.516 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -967.686373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.686373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.886373 (E_RNA) where: Base-Base interactions energy: -556.128 where: short stacking energy: -244.746 Base-Backbone interact. energy: -2.544 local terms energy: -281.214662 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -52.821 flat angles C4'-P-C4' energy: -60.872 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -64.052 Dist. restrs. and SS energy: -127.800 (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: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1004.635569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.635569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.835569 (E_RNA) where: Base-Base interactions energy: -615.990 where: short stacking energy: -257.916 Base-Backbone interact. energy: 0.704 local terms energy: -261.549630 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -52.021 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -76.520 Dist. restrs. and SS energy: -127.800 (S_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: 373 Temperature: 1.050000 Total energy: -947.894522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.894522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.294522 (E_RNA) where: Base-Base interactions energy: -549.710 where: short stacking energy: -235.809 Base-Backbone interact. energy: 1.267 local terms energy: -269.851118 where: bonds (distance) C4'-P energy: -58.505 bonds (distance) P-C4' energy: -54.550 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -42.011 tors. eta vs tors. theta energy: -59.895 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -934.141536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.141536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.541536 (E_RNA) where: Base-Base interactions energy: -552.310 where: short stacking energy: -243.962 Base-Backbone interact. energy: -0.864 local terms energy: -251.367625 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -66.987 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -903.912344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.912344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.312344 (E_RNA) where: Base-Base interactions energy: -519.198 where: short stacking energy: -224.294 Base-Backbone interact. energy: -2.466 local terms energy: -252.648671 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -57.567 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -786.557166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.557166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.557166 (E_RNA) where: Base-Base interactions energy: -433.760 where: short stacking energy: -171.377 Base-Backbone interact. energy: 2.118 local terms energy: -228.915238 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -810.581187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.581187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.381187 (E_RNA) where: Base-Base interactions energy: -474.152 where: short stacking energy: -185.052 Base-Backbone interact. energy: -0.636 local terms energy: -211.593600 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: -124.200 (S_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: 373 Temperature: 1.300000 Total energy: -738.618925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.618925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.618925 (E_RNA) where: Base-Base interactions energy: -423.568 where: short stacking energy: -187.476 Base-Backbone interact. energy: -0.391 local terms energy: -188.659487 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -728.384245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.384245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.184245 (E_RNA) where: Base-Base interactions energy: -410.255 where: short stacking energy: -150.090 Base-Backbone interact. energy: -1.036 local terms energy: -192.893771 where: bonds (distance) C4'-P energy: -58.293 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -40.755 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1049.419167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.419167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.419167 (E_RNA) where: Base-Base interactions energy: -645.202 where: short stacking energy: -294.179 Base-Backbone interact. energy: -0.590 local terms energy: -295.626427 where: bonds (distance) C4'-P energy: -57.754 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -63.549 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -84.997 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -965.687905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.687905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.887905 (E_RNA) where: Base-Base interactions energy: -563.889 where: short stacking energy: -242.845 Base-Backbone interact. energy: 1.431 local terms energy: -275.429868 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -39.605 tors. eta vs tors. theta energy: -66.425 Dist. restrs. and SS energy: -127.800 (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: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1010.745539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.745539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.945539 (E_RNA) where: Base-Base interactions energy: -610.772 where: short stacking energy: -248.639 Base-Backbone interact. energy: -1.468 local terms energy: -270.705213 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -42.514 tors. eta vs tors. theta energy: -68.826 Dist. restrs. and SS energy: -127.800 (S_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: 374 Temperature: 1.050000 Total energy: -961.502778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.502778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.902778 (E_RNA) where: Base-Base interactions energy: -569.577 where: short stacking energy: -246.258 Base-Backbone interact. energy: -0.149 local terms energy: -262.176571 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -60.795 flat angles P-C4'-P energy: -42.114 tors. eta vs tors. theta energy: -71.407 Dist. restrs. and SS energy: -129.600 (S_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: 374 Temperature: 1.100000 Total energy: -938.584675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.584675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.784675 (E_RNA) where: Base-Base interactions energy: -549.806 where: short stacking energy: -235.759 Base-Backbone interact. energy: -0.417 local terms energy: -260.561862 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -43.814 tors. eta vs tors. theta energy: -70.304 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -892.592669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.592669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.992669 (E_RNA) where: Base-Base interactions energy: -526.558 where: short stacking energy: -224.801 Base-Backbone interact. energy: -0.900 local terms energy: -235.534544 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -58.383 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -839.285323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.285323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.285323 (E_RNA) where: Base-Base interactions energy: -480.805 where: short stacking energy: -206.662 Base-Backbone interact. energy: 1.360 local terms energy: -233.839404 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -766.170744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.170744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.570744 (E_RNA) where: Base-Base interactions energy: -416.682 where: short stacking energy: -166.774 Base-Backbone interact. energy: -1.050 local terms energy: -218.838537 where: bonds (distance) C4'-P energy: -54.729 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: -129.600 (S_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: 374 Temperature: 1.300000 Total energy: -752.325338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.325338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.925338 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -171.396 Base-Backbone interact. energy: 0.038 local terms energy: -202.919487 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -29.220 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: -122.400 (S_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: 374 Temperature: 1.350000 Total energy: -731.882543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.882543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.682543 (E_RNA) where: Base-Base interactions energy: -387.751 where: short stacking energy: -161.561 Base-Backbone interact. energy: -0.638 local terms energy: -219.293722 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -42.557 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1037.986215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.986215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.386215 (E_RNA) where: Base-Base interactions energy: -625.941 where: short stacking energy: -275.583 Base-Backbone interact. energy: 2.450 local terms energy: -302.895235 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -58.029 flat angles C4'-P-C4' energy: -64.008 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -88.505 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1031.510215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.510215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.710215 (E_RNA) where: Base-Base interactions energy: -638.473 where: short stacking energy: -263.762 Base-Backbone interact. energy: -1.662 local terms energy: -263.575553 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -59.091 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -69.083 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -968.045258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.045258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.445258 (E_RNA) where: Base-Base interactions energy: -566.283 where: short stacking energy: -249.191 Base-Backbone interact. energy: -2.590 local terms energy: -269.572672 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -77.235 Dist. restrs. and SS energy: -129.600 (S_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: 375 Temperature: 1.050000 Total energy: -951.534162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.534162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.334162 (E_RNA) where: Base-Base interactions energy: -556.483 where: short stacking energy: -249.413 Base-Backbone interact. energy: -0.813 local terms energy: -270.038630 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -61.831 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -66.906 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -909.334411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.334411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.134411 (E_RNA) where: Base-Base interactions energy: -535.661 where: short stacking energy: -221.166 Base-Backbone interact. energy: 1.057 local terms energy: -250.529778 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -56.447 flat angles C4'-P-C4' energy: -55.461 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -61.521 Dist. restrs. and SS energy: -124.200 (S_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: 375 Temperature: 1.150000 Total energy: -871.807551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.807551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.007551 (E_RNA) where: Base-Base interactions energy: -504.162 where: short stacking energy: -205.019 Base-Backbone interact. energy: -1.786 local terms energy: -238.059738 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -56.299 Dist. restrs. and SS energy: -127.800 (S_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: 375 Temperature: 1.200000 Total energy: -825.101587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.101587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.301587 (E_RNA) where: Base-Base interactions energy: -460.730 where: short stacking energy: -184.748 Base-Backbone interact. energy: -0.684 local terms energy: -235.887677 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -54.261 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -52.171 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -783.723889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.723889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.923889 (E_RNA) where: Base-Base interactions energy: -452.000 where: short stacking energy: -190.192 Base-Backbone interact. energy: -2.035 local terms energy: -201.888866 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -722.548896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.548896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.948896 (E_RNA) where: Base-Base interactions energy: -406.986 where: short stacking energy: -158.544 Base-Backbone interact. energy: -1.067 local terms energy: -193.895374 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: -120.600 (S_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: 375 Temperature: 1.350000 Total energy: -723.367822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.367822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.367822 (E_RNA) where: Base-Base interactions energy: -397.827 where: short stacking energy: -167.533 Base-Backbone interact. energy: 0.694 local terms energy: -200.235212 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1076.710488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.710488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.110488 (E_RNA) where: Base-Base interactions energy: -656.051 where: short stacking energy: -279.913 Base-Backbone interact. energy: -0.765 local terms energy: -290.294392 where: bonds (distance) C4'-P energy: -58.901 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -67.878 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -73.469 Dist. restrs. and SS energy: -129.600 (S_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: 376 Temperature: 0.950000 Total energy: -1033.603279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.603279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.603279 (E_RNA) where: Base-Base interactions energy: -629.338 where: short stacking energy: -281.859 Base-Backbone interact. energy: 0.083 local terms energy: -296.347829 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -61.365 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -89.715 Dist. restrs. and SS energy: -108.000 (S_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: 376 Temperature: 1.000000 Total energy: -952.520848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.520848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.720848 (E_RNA) where: Base-Base interactions energy: -551.398 where: short stacking energy: -242.347 Base-Backbone interact. energy: -1.085 local terms energy: -272.237711 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -59.877 flat angles C4'-P-C4' energy: -56.567 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -64.619 Dist. restrs. and SS energy: -127.800 (S_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: 376 Temperature: 1.050000 Total energy: -956.231555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.231555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.631555 (E_RNA) where: Base-Base interactions energy: -564.988 where: short stacking energy: -250.604 Base-Backbone interact. energy: -0.062 local terms energy: -261.580800 where: bonds (distance) C4'-P energy: -59.722 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -42.302 tors. eta vs tors. theta energy: -63.627 Dist. restrs. and SS energy: -129.600 (S_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: 376 Temperature: 1.100000 Total energy: -924.839699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.839699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.239699 (E_RNA) where: Base-Base interactions energy: -535.461 where: short stacking energy: -209.331 Base-Backbone interact. energy: -0.464 local terms energy: -259.314907 where: bonds (distance) C4'-P energy: -49.845 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -51.864 tors. eta vs tors. theta energy: -55.069 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -902.006489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.006489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.006489 (E_RNA) where: Base-Base interactions energy: -534.324 where: short stacking energy: -234.000 Base-Backbone interact. energy: -0.839 local terms energy: -240.843599 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -49.024 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -60.179 Dist. restrs. and SS energy: -126.000 (S_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: 376 Temperature: 1.200000 Total energy: -833.392466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.392466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.592466 (E_RNA) where: Base-Base interactions energy: -486.974 where: short stacking energy: -197.873 Base-Backbone interact. energy: -0.620 local terms energy: -217.998600 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -769.494611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.494611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.694611 (E_RNA) where: Base-Base interactions energy: -418.191 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.001 local terms energy: -223.502497 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: -127.800 (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: 376 Temperature: 1.300000 Total energy: -743.165701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.165701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.165701 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -165.857 Base-Backbone interact. energy: 0.895 local terms energy: -208.028609 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -718.808468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.808468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.008468 (E_RNA) where: Base-Base interactions energy: -403.936 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.318 local terms energy: -195.754238 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1050.690684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.690684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.090684 (E_RNA) where: Base-Base interactions energy: -619.115 where: short stacking energy: -267.782 Base-Backbone interact. energy: -1.229 local terms energy: -300.747302 where: bonds (distance) C4'-P energy: -57.093 bonds (distance) P-C4' energy: -57.886 flat angles C4'-P-C4' energy: -63.851 flat angles P-C4'-P energy: -46.245 tors. eta vs tors. theta energy: -75.672 Dist. restrs. and SS energy: -129.600 (S_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: 377 Temperature: 0.950000 Total energy: -1026.970359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.970359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.370359 (E_RNA) where: Base-Base interactions energy: -609.936 where: short stacking energy: -270.810 Base-Backbone interact. energy: -1.116 local terms energy: -304.319272 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -64.759 flat angles C4'-P-C4' energy: -62.616 flat angles P-C4'-P energy: -45.159 tors. eta vs tors. theta energy: -85.391 Dist. restrs. and SS energy: -111.600 (S_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: 377 Temperature: 1.000000 Total energy: -976.411969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.411969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.611969 (E_RNA) where: Base-Base interactions energy: -570.858 where: short stacking energy: -249.569 Base-Backbone interact. energy: 0.860 local terms energy: -278.613245 where: bonds (distance) C4'-P energy: -62.255 bonds (distance) P-C4' energy: -47.185 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -74.972 Dist. restrs. and SS energy: -127.800 (S_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: 377 Temperature: 1.050000 Total energy: -943.610437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.610437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.810437 (E_RNA) where: Base-Base interactions energy: -535.462 where: short stacking energy: -217.703 Base-Backbone interact. energy: -1.073 local terms energy: -279.275544 where: bonds (distance) C4'-P energy: -57.238 bonds (distance) P-C4' energy: -59.635 flat angles C4'-P-C4' energy: -59.477 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -61.838 Dist. restrs. and SS energy: -127.800 (S_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: -939.654275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.654275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.254275 (E_RNA) where: Base-Base interactions energy: -553.244 where: short stacking energy: -238.858 Base-Backbone interact. energy: -1.025 local terms energy: -262.985665 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -71.315 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -868.148548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.148548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.148548 (E_RNA) where: Base-Base interactions energy: -512.256 where: short stacking energy: -197.719 Base-Backbone interact. energy: -0.549 local terms energy: -229.343524 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -891.438839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.438839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.638839 (E_RNA) where: Base-Base interactions energy: -520.591 where: short stacking energy: -221.251 Base-Backbone interact. energy: -1.046 local terms energy: -242.001699 where: bonds (distance) C4'-P energy: -51.300 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -55.297 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -773.876481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.876481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.276481 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -189.126 Base-Backbone interact. energy: 0.339 local terms energy: -213.040367 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -44.917 Dist. restrs. and SS energy: -129.600 (S_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: 377 Temperature: 1.300000 Total energy: -718.148241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.148241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.548241 (E_RNA) where: Base-Base interactions energy: -377.903 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.949 local terms energy: -209.696346 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -53.434 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -720.183718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.183718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.983718 (E_RNA) where: Base-Base interactions energy: -393.167 where: short stacking energy: -161.414 Base-Backbone interact. energy: 1.035 local terms energy: -203.851409 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1058.537021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.537021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.737021 (E_RNA) where: Base-Base interactions energy: -639.454 where: short stacking energy: -270.248 Base-Backbone interact. energy: -0.790 local terms energy: -290.493159 where: bonds (distance) C4'-P energy: -58.373 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -84.001 Dist. restrs. and SS energy: -127.800 (S_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: 378 Temperature: 0.950000 Total energy: -1031.132081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.132081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.132081 (E_RNA) where: Base-Base interactions energy: -614.330 where: short stacking energy: -278.140 Base-Backbone interact. energy: -0.401 local terms energy: -308.401828 where: bonds (distance) C4'-P energy: -61.723 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -66.357 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -85.172 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -954.343548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.343548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.343548 (E_RNA) where: Base-Base interactions energy: -573.483 where: short stacking energy: -255.778 Base-Backbone interact. energy: 0.159 local terms energy: -255.019820 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -70.733 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -966.842452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.842452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.842452 (E_RNA) where: Base-Base interactions energy: -580.748 where: short stacking energy: -262.744 Base-Backbone interact. energy: 1.993 local terms energy: -262.086863 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -76.436 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -928.890047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.890047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.890047 (E_RNA) where: Base-Base interactions energy: -586.022 where: short stacking energy: -251.603 Base-Backbone interact. energy: -0.056 local terms energy: -225.812608 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -67.464 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -874.273632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.273632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.473632 (E_RNA) where: Base-Base interactions energy: -533.440 where: short stacking energy: -192.725 Base-Backbone interact. energy: -1.915 local terms energy: -211.118378 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -34.474 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -869.553165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.553165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.753165 (E_RNA) where: Base-Base interactions energy: -525.979 where: short stacking energy: -229.063 Base-Backbone interact. energy: 0.201 local terms energy: -215.975499 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -750.536505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.536505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.536505 (E_RNA) where: Base-Base interactions energy: -445.162 where: short stacking energy: -181.580 Base-Backbone interact. energy: 6.249 local terms energy: -185.624348 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -29.377 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: -126.000 (S_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: 378 Temperature: 1.300000 Total energy: -717.689343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.689343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.289343 (E_RNA) where: Base-Base interactions energy: -403.570 where: short stacking energy: -149.422 Base-Backbone interact. energy: -0.589 local terms energy: -191.130577 where: bonds (distance) C4'-P energy: -47.964 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: -122.400 (S_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: 378 Temperature: 1.350000 Total energy: -715.314050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.314050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.114050 (E_RNA) where: Base-Base interactions energy: -389.858 where: short stacking energy: -160.850 Base-Backbone interact. energy: 3.334 local terms energy: -204.589794 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1052.657196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.657196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.057196 (E_RNA) where: Base-Base interactions energy: -627.573 where: short stacking energy: -266.359 Base-Backbone interact. energy: -0.943 local terms energy: -294.541202 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -58.872 flat angles C4'-P-C4' energy: -66.168 flat angles P-C4'-P energy: -46.579 tors. eta vs tors. theta energy: -75.669 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1017.576053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.576053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.776053 (E_RNA) where: Base-Base interactions energy: -612.462 where: short stacking energy: -283.290 Base-Backbone interact. energy: -0.805 local terms energy: -294.509109 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -58.974 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -90.381 Dist. restrs. and SS energy: -109.800 (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: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -975.283018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.283018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.683018 (E_RNA) where: Base-Base interactions energy: -580.423 where: short stacking energy: -254.738 Base-Backbone interact. energy: -2.017 local terms energy: -263.243295 where: bonds (distance) C4'-P energy: -56.348 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -68.209 Dist. restrs. and SS energy: -129.600 (S_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: 379 Temperature: 1.050000 Total energy: -958.230013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.230013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.630013 (E_RNA) where: Base-Base interactions energy: -564.757 where: short stacking energy: -240.173 Base-Backbone interact. energy: 0.040 local terms energy: -263.913262 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -58.805 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -65.973 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -925.592013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.592013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.192013 (E_RNA) where: Base-Base interactions energy: -544.908 where: short stacking energy: -222.970 Base-Backbone interact. energy: -0.524 local terms energy: -257.759453 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -61.582 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -62.445 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -898.249521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.249521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.249521 (E_RNA) where: Base-Base interactions energy: -534.666 where: short stacking energy: -232.218 Base-Backbone interact. energy: -1.742 local terms energy: -235.841669 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -59.194 Dist. restrs. and SS energy: -126.000 (S_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: 379 Temperature: 1.200000 Total energy: -841.633974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.633974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.633974 (E_RNA) where: Base-Base interactions energy: -485.753 where: short stacking energy: -183.448 Base-Backbone interact. energy: -1.133 local terms energy: -228.748375 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -53.566 flat angles C4'-P-C4' energy: -60.896 flat angles P-C4'-P energy: -34.015 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -753.208908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.208908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.008908 (E_RNA) where: Base-Base interactions energy: -415.363 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.868 local terms energy: -212.778202 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -50.957 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: -124.200 (S_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: 379 Temperature: 1.300000 Total energy: -727.246803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.246803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.246803 (E_RNA) where: Base-Base interactions energy: -396.763 where: short stacking energy: -168.857 Base-Backbone interact. energy: 1.067 local terms energy: -205.551093 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: -126.000 (S_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: 379 Temperature: 1.350000 Total energy: -709.332833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.332833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.332833 (E_RNA) where: Base-Base interactions energy: -384.834 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.812 local terms energy: -197.686491 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1045.614689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.614689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.014689 (E_RNA) where: Base-Base interactions energy: -637.963 where: short stacking energy: -293.047 Base-Backbone interact. energy: -0.055 local terms energy: -295.996154 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -60.806 flat angles P-C4'-P energy: -44.948 tors. eta vs tors. theta energy: -87.914 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1049.807900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.807900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.207900 (E_RNA) where: Base-Base interactions energy: -640.815 where: short stacking energy: -274.202 Base-Backbone interact. energy: -0.922 local terms energy: -278.470801 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -62.733 flat angles P-C4'-P energy: -37.099 tors. eta vs tors. theta energy: -78.313 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -991.229790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.229790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.829790 (E_RNA) where: Base-Base interactions energy: -598.187 where: short stacking energy: -271.408 Base-Backbone interact. energy: -0.550 local terms energy: -270.092475 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -55.420 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -73.684 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -956.421409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.421409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.821409 (E_RNA) where: Base-Base interactions energy: -559.632 where: short stacking energy: -256.333 Base-Backbone interact. energy: 0.322 local terms energy: -267.511611 where: bonds (distance) C4'-P energy: -55.963 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -66.213 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -939.984537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.984537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.784537 (E_RNA) where: Base-Base interactions energy: -555.639 where: short stacking energy: -239.365 Base-Backbone interact. energy: -1.414 local terms energy: -258.731694 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -59.010 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -72.690 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -908.897768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.897768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.097768 (E_RNA) where: Base-Base interactions energy: -551.896 where: short stacking energy: -231.069 Base-Backbone interact. energy: 0.942 local terms energy: -230.143567 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -60.611 Dist. restrs. and SS energy: -127.800 (S_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: 380 Temperature: 1.200000 Total energy: -828.293428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.293428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.293428 (E_RNA) where: Base-Base interactions energy: -497.383 where: short stacking energy: -177.608 Base-Backbone interact. energy: 0.254 local terms energy: -205.164436 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -748.618906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.618906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.418906 (E_RNA) where: Base-Base interactions energy: -426.749 where: short stacking energy: -174.200 Base-Backbone interact. energy: 0.851 local terms energy: -198.520769 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -36.365 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: -124.200 (S_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: 380 Temperature: 1.300000 Total energy: -727.031714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.031714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.831714 (E_RNA) where: Base-Base interactions energy: -400.122 where: short stacking energy: -146.715 Base-Backbone interact. energy: 2.102 local terms energy: -204.812041 where: bonds (distance) C4'-P energy: -47.254 bonds (distance) P-C4' energy: -54.916 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: -124.200 (S_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: 380 Temperature: 1.350000 Total energy: -756.045517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.045517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.845517 (E_RNA) where: Base-Base interactions energy: -401.912 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.418 local terms energy: -229.515425 where: bonds (distance) C4'-P energy: -50.287 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1056.643178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.643178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.243178 (E_RNA) where: Base-Base interactions energy: -638.041 where: short stacking energy: -286.267 Base-Backbone interact. energy: -0.295 local terms energy: -304.906795 where: bonds (distance) C4'-P energy: -63.478 bonds (distance) P-C4' energy: -52.390 flat angles C4'-P-C4' energy: -56.087 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -90.225 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1031.187480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.187480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.587480 (E_RNA) where: Base-Base interactions energy: -624.924 where: short stacking energy: -263.572 Base-Backbone interact. energy: 1.613 local terms energy: -278.276668 where: bonds (distance) C4'-P energy: -51.503 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -66.181 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -77.587 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -986.721277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.721277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.121277 (E_RNA) where: Base-Base interactions energy: -577.988 where: short stacking energy: -257.983 Base-Backbone interact. energy: 0.251 local terms energy: -279.383783 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -49.592 flat angles C4'-P-C4' energy: -66.511 flat angles P-C4'-P energy: -42.698 tors. eta vs tors. theta energy: -73.313 Dist. restrs. and SS energy: -129.600 (S_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: 381 Temperature: 1.050000 Total energy: -952.747190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.747190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.347190 (E_RNA) where: Base-Base interactions energy: -561.083 where: short stacking energy: -253.460 Base-Backbone interact. energy: -1.626 local terms energy: -267.637620 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -54.074 flat angles C4'-P-C4' energy: -60.333 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -72.818 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -923.856740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.856740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.056740 (E_RNA) where: Base-Base interactions energy: -532.473 where: short stacking energy: -228.779 Base-Backbone interact. energy: -0.746 local terms energy: -262.838273 where: bonds (distance) C4'-P energy: -50.984 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -60.344 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -62.337 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -881.015826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.015826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.415826 (E_RNA) where: Base-Base interactions energy: -537.159 where: short stacking energy: -213.222 Base-Backbone interact. energy: -0.405 local terms energy: -213.852188 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -57.898 Dist. restrs. and SS energy: -129.600 (S_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: 381 Temperature: 1.200000 Total energy: -876.306712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.306712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.106712 (E_RNA) where: Base-Base interactions energy: -502.319 where: short stacking energy: -209.328 Base-Backbone interact. energy: -1.105 local terms energy: -248.682578 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -56.204 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -747.104500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.104500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.504500 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -165.056 Base-Backbone interact. energy: 1.331 local terms energy: -191.036631 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -743.133212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.133212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.333212 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.386 local terms energy: -202.569917 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -44.453 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -725.051173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.051173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.051173 (E_RNA) where: Base-Base interactions energy: -394.408 where: short stacking energy: -164.946 Base-Backbone interact. energy: -1.257 local terms energy: -203.386379 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1047.903794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.903794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.103794 (E_RNA) where: Base-Base interactions energy: -619.622 where: short stacking energy: -257.114 Base-Backbone interact. energy: -0.889 local terms energy: -299.592307 where: bonds (distance) C4'-P energy: -58.134 bonds (distance) P-C4' energy: -60.226 flat angles C4'-P-C4' energy: -61.876 flat angles P-C4'-P energy: -46.998 tors. eta vs tors. theta energy: -72.358 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1025.428140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.428140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.628140 (E_RNA) where: Base-Base interactions energy: -625.626 where: short stacking energy: -275.267 Base-Backbone interact. energy: -0.313 local terms energy: -289.688537 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -60.089 flat angles C4'-P-C4' energy: -65.566 flat angles P-C4'-P energy: -37.365 tors. eta vs tors. theta energy: -79.326 Dist. restrs. and SS energy: -109.800 (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: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -975.067584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.067584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.467584 (E_RNA) where: Base-Base interactions energy: -579.697 where: short stacking energy: -254.182 Base-Backbone interact. energy: 0.405 local terms energy: -275.175559 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -59.219 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -73.647 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -950.903241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.903241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.303241 (E_RNA) where: Base-Base interactions energy: -561.515 where: short stacking energy: -244.549 Base-Backbone interact. energy: -0.925 local terms energy: -258.863511 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -54.900 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -74.220 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -917.030856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.030856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.430856 (E_RNA) where: Base-Base interactions energy: -534.465 where: short stacking energy: -230.611 Base-Backbone interact. energy: -1.154 local terms energy: -251.812051 where: bonds (distance) C4'-P energy: -52.682 bonds (distance) P-C4' energy: -48.006 flat angles C4'-P-C4' energy: -53.571 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -65.261 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -892.122559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.122559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.322559 (E_RNA) where: Base-Base interactions energy: -523.357 where: short stacking energy: -232.831 Base-Backbone interact. energy: -0.921 local terms energy: -240.044800 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -38.510 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: -127.800 (S_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: 382 Temperature: 1.200000 Total energy: -868.640856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.640856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.840856 (E_RNA) where: Base-Base interactions energy: -513.621 where: short stacking energy: -211.131 Base-Backbone interact. energy: -0.155 local terms energy: -227.065521 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -791.126448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.126448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.126448 (E_RNA) where: Base-Base interactions energy: -453.090 where: short stacking energy: -192.826 Base-Backbone interact. energy: 0.666 local terms energy: -212.702327 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -50.460 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -39.640 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: -126.000 (S_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: 382 Temperature: 1.300000 Total energy: -744.954188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.954188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.154188 (E_RNA) where: Base-Base interactions energy: -413.301 where: short stacking energy: -179.084 Base-Backbone interact. energy: -0.805 local terms energy: -203.048505 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -51.470 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -38.891 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -744.364739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.364739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.364739 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -157.460 Base-Backbone interact. energy: -1.324 local terms energy: -202.066367 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -36.435 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1056.712755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.712755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.112755 (E_RNA) where: Base-Base interactions energy: -629.408 where: short stacking energy: -266.720 Base-Backbone interact. energy: 0.441 local terms energy: -298.145453 where: bonds (distance) C4'-P energy: -59.787 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -61.475 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -74.467 Dist. restrs. and SS energy: -129.600 (S_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: 383 Temperature: 0.950000 Total energy: -971.574717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.574717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.374717 (E_RNA) where: Base-Base interactions energy: -568.338 where: short stacking energy: -253.578 Base-Backbone interact. energy: -2.097 local terms energy: -276.939608 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -57.793 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -78.255 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1001.904637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.904637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.304637 (E_RNA) where: Base-Base interactions energy: -606.153 where: short stacking energy: -273.734 Base-Backbone interact. energy: -0.912 local terms energy: -283.239199 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -58.791 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -79.989 Dist. restrs. and SS energy: -111.600 (S_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: 383 Temperature: 1.050000 Total energy: -970.639715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.639715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.839715 (E_RNA) where: Base-Base interactions energy: -572.753 where: short stacking energy: -252.831 Base-Backbone interact. energy: -0.323 local terms energy: -269.764480 where: bonds (distance) C4'-P energy: -51.198 bonds (distance) P-C4' energy: -57.703 flat angles C4'-P-C4' energy: -57.836 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -63.220 Dist. restrs. and SS energy: -127.800 (S_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: 383 Temperature: 1.100000 Total energy: -894.830822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.830822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.230822 (E_RNA) where: Base-Base interactions energy: -533.335 where: short stacking energy: -226.651 Base-Backbone interact. energy: -0.554 local terms energy: -231.342528 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -57.156 Dist. restrs. and SS energy: -129.600 (S_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: 383 Temperature: 1.150000 Total energy: -907.058939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.058939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.258939 (E_RNA) where: Base-Base interactions energy: -539.912 where: short stacking energy: -239.709 Base-Backbone interact. energy: 0.406 local terms energy: -239.752782 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -61.903 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -879.878207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.878207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.078207 (E_RNA) where: Base-Base interactions energy: -524.280 where: short stacking energy: -216.220 Base-Backbone interact. energy: -0.777 local terms energy: -227.021239 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -37.675 tors. eta vs tors. theta energy: -57.646 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -749.559464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.559464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.759464 (E_RNA) where: Base-Base interactions energy: -421.789 where: short stacking energy: -178.458 Base-Backbone interact. energy: 2.799 local terms energy: -202.769427 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: -127.800 (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: 383 Temperature: 1.300000 Total energy: -733.571736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.571736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.971736 (E_RNA) where: Base-Base interactions energy: -399.794 where: short stacking energy: -176.431 Base-Backbone interact. energy: 2.529 local terms energy: -206.706560 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -723.085217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.085217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.085217 (E_RNA) where: Base-Base interactions energy: -392.622 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.135 local terms energy: -204.328315 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -1045.306635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.306635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.706635 (E_RNA) where: Base-Base interactions energy: -629.233 where: short stacking energy: -263.166 Base-Backbone interact. energy: -1.530 local terms energy: -284.943431 where: bonds (distance) C4'-P energy: -52.742 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -59.228 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -77.477 Dist. restrs. and SS energy: -129.600 (S_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: 384 Temperature: 0.950000 Total energy: -982.866744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.866744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.466744 (E_RNA) where: Base-Base interactions energy: -574.420 where: short stacking energy: -261.114 Base-Backbone interact. energy: -1.244 local terms energy: -284.802686 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -61.739 flat angles C4'-P-C4' energy: -60.647 flat angles P-C4'-P energy: -37.727 tors. eta vs tors. theta energy: -70.681 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1022.562897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.562897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.162897 (E_RNA) where: Base-Base interactions energy: -606.623 where: short stacking energy: -271.766 Base-Backbone interact. energy: -0.712 local terms energy: -301.827542 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -58.562 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -45.493 tors. eta vs tors. theta energy: -86.087 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -948.963486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.963486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.763486 (E_RNA) where: Base-Base interactions energy: -569.015 where: short stacking energy: -246.931 Base-Backbone interact. energy: -0.772 local terms energy: -254.976395 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -67.309 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -901.264727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.264727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.664727 (E_RNA) where: Base-Base interactions energy: -513.228 where: short stacking energy: -213.336 Base-Backbone interact. energy: 0.026 local terms energy: -258.462532 where: bonds (distance) C4'-P energy: -57.072 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -60.612 Dist. restrs. and SS energy: -129.600 (S_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: 384 Temperature: 1.150000 Total energy: -908.875888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.875888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.075888 (E_RNA) where: Base-Base interactions energy: -527.034 where: short stacking energy: -222.274 Base-Backbone interact. energy: 0.912 local terms energy: -254.954094 where: bonds (distance) C4'-P energy: -55.220 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -60.458 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -874.727360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.727360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.127360 (E_RNA) where: Base-Base interactions energy: -520.873 where: short stacking energy: -210.359 Base-Backbone interact. energy: -0.561 local terms energy: -223.693077 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -55.406 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -745.752362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.752362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.952362 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.855 local terms energy: -206.780090 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -53.523 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: -127.800 (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: 384 Temperature: 1.300000 Total energy: -720.676377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.676377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.076377 (E_RNA) where: Base-Base interactions energy: -420.306 where: short stacking energy: -177.323 Base-Backbone interact. energy: -1.244 local terms energy: -169.526164 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -705.491962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.491962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.891962 (E_RNA) where: Base-Base interactions energy: -383.805 where: short stacking energy: -145.825 Base-Backbone interact. energy: -0.156 local terms energy: -191.930830 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -1059.969198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.969198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.369198 (E_RNA) where: Base-Base interactions energy: -659.098 where: short stacking energy: -272.652 Base-Backbone interact. energy: -0.860 local terms energy: -270.411060 where: bonds (distance) C4'-P energy: -53.357 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -60.890 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -66.804 Dist. restrs. and SS energy: -129.600 (S_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: 385 Temperature: 0.950000 Total energy: -1032.878606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.878606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.078606 (E_RNA) where: Base-Base interactions energy: -634.326 where: short stacking energy: -277.429 Base-Backbone interact. energy: 2.321 local terms energy: -291.074286 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -88.487 Dist. restrs. and SS energy: -109.800 (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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -969.975186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.975186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.775186 (E_RNA) where: Base-Base interactions energy: -564.184 where: short stacking energy: -252.160 Base-Backbone interact. energy: 0.148 local terms energy: -281.739198 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -60.435 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -79.553 Dist. restrs. and SS energy: -124.200 (S_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: 385 Temperature: 1.050000 Total energy: -943.120762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.120762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.120762 (E_RNA) where: Base-Base interactions energy: -563.121 where: short stacking energy: -237.671 Base-Backbone interact. energy: -0.768 local terms energy: -253.231388 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -52.138 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -61.425 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -914.450365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.450365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.850365 (E_RNA) where: Base-Base interactions energy: -513.002 where: short stacking energy: -211.182 Base-Backbone interact. energy: -2.112 local terms energy: -269.736905 where: bonds (distance) C4'-P energy: -52.111 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -62.346 Dist. restrs. and SS energy: -129.600 (S_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: 385 Temperature: 1.150000 Total energy: -907.660266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.660266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.460266 (E_RNA) where: Base-Base interactions energy: -539.492 where: short stacking energy: -231.367 Base-Backbone interact. energy: 0.612 local terms energy: -244.580417 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -60.030 flat angles P-C4'-P energy: -30.147 tors. eta vs tors. theta energy: -63.078 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -832.259243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.259243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.659243 (E_RNA) where: Base-Base interactions energy: -488.243 where: short stacking energy: -205.239 Base-Backbone interact. energy: 3.148 local terms energy: -226.564791 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -58.515 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -769.651649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.651649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.651649 (E_RNA) where: Base-Base interactions energy: -436.024 where: short stacking energy: -172.949 Base-Backbone interact. energy: 0.567 local terms energy: -208.194113 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: -126.000 (S_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: -744.321083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.321083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.921083 (E_RNA) where: Base-Base interactions energy: -430.822 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.609 local terms energy: -190.490413 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -718.629842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.629842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.029842 (E_RNA) where: Base-Base interactions energy: -399.444 where: short stacking energy: -161.224 Base-Backbone interact. energy: -1.177 local terms energy: -188.409491 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: -129.600 (S_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: 386 Temperature: 0.900000 Total energy: -1053.343866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.343866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.343866 (E_RNA) where: Base-Base interactions energy: -648.212 where: short stacking energy: -288.873 Base-Backbone interact. energy: 0.322 local terms energy: -297.454219 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -59.185 flat angles P-C4'-P energy: -45.309 tors. eta vs tors. theta energy: -87.156 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -1048.246156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.246156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.646156 (E_RNA) where: Base-Base interactions energy: -626.237 where: short stacking energy: -265.879 Base-Backbone interact. energy: -1.247 local terms energy: -291.162096 where: bonds (distance) C4'-P energy: -61.567 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -65.351 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -72.456 Dist. restrs. and SS energy: -129.600 (S_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: 386 Temperature: 1.000000 Total energy: -966.925982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.925982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.725982 (E_RNA) where: Base-Base interactions energy: -584.837 where: short stacking energy: -259.248 Base-Backbone interact. energy: 0.397 local terms energy: -258.285971 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -72.104 Dist. restrs. and SS energy: -124.200 (S_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: 386 Temperature: 1.050000 Total energy: -947.456082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.456082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.456082 (E_RNA) where: Base-Base interactions energy: -548.709 where: short stacking energy: -242.790 Base-Backbone interact. energy: -1.192 local terms energy: -271.555015 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -74.505 Dist. restrs. and SS energy: -126.000 (S_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: 386 Temperature: 1.100000 Total energy: -911.381757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.381757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.581757 (E_RNA) where: Base-Base interactions energy: -535.835 where: short stacking energy: -227.679 Base-Backbone interact. energy: -0.259 local terms energy: -247.488105 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -55.272 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -911.215165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.215165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.615165 (E_RNA) where: Base-Base interactions energy: -532.490 where: short stacking energy: -230.570 Base-Backbone interact. energy: -0.568 local terms energy: -248.557262 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -60.899 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -64.384 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -869.781194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.781194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.581194 (E_RNA) where: Base-Base interactions energy: -524.646 where: short stacking energy: -229.430 Base-Backbone interact. energy: 0.441 local terms energy: -221.376458 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -48.771 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -54.512 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -748.546719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.546719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.946719 (E_RNA) where: Base-Base interactions energy: -420.165 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.609 local terms energy: -198.172839 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: -129.600 (S_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: 386 Temperature: 1.300000 Total energy: -741.531799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.531799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.131799 (E_RNA) where: Base-Base interactions energy: -429.692 where: short stacking energy: -184.510 Base-Backbone interact. energy: 5.293 local terms energy: -194.732278 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -705.098231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.098231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.098231 (E_RNA) where: Base-Base interactions energy: -395.152 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.054 local terms energy: -183.891935 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -50.165 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: -126.000 (S_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: 387 Temperature: 0.900000 Total energy: -1061.942635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.942635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.342635 (E_RNA) where: Base-Base interactions energy: -649.053 where: short stacking energy: -290.415 Base-Backbone interact. energy: -1.035 local terms energy: -300.254777 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -53.634 flat angles C4'-P-C4' energy: -65.488 flat angles P-C4'-P energy: -45.641 tors. eta vs tors. theta energy: -86.795 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -1036.771764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.771764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.171764 (E_RNA) where: Base-Base interactions energy: -631.232 where: short stacking energy: -256.929 Base-Backbone interact. energy: 0.525 local terms energy: -276.465133 where: bonds (distance) C4'-P energy: -46.277 bonds (distance) P-C4' energy: -62.283 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -72.023 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -966.700250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.700250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.300250 (E_RNA) where: Base-Base interactions energy: -592.305 where: short stacking energy: -252.749 Base-Backbone interact. energy: -0.446 local terms energy: -251.548847 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -54.498 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -66.622 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -947.069812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.069812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.269812 (E_RNA) where: Base-Base interactions energy: -545.646 where: short stacking energy: -228.109 Base-Backbone interact. energy: -1.789 local terms energy: -271.834766 where: bonds (distance) C4'-P energy: -57.675 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -61.862 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -61.615 Dist. restrs. and SS energy: -127.800 (S_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: 387 Temperature: 1.100000 Total energy: -906.974617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.974617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.974617 (E_RNA) where: Base-Base interactions energy: -531.039 where: short stacking energy: -234.509 Base-Backbone interact. energy: -1.531 local terms energy: -248.404326 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -58.363 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -57.506 Dist. restrs. and SS energy: -126.000 (S_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: 387 Temperature: 1.150000 Total energy: -906.437968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.437968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.037968 (E_RNA) where: Base-Base interactions energy: -536.910 where: short stacking energy: -225.695 Base-Backbone interact. energy: -0.932 local terms energy: -246.196279 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -53.459 flat angles C4'-P-C4' energy: -53.055 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -64.436 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -866.207353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.207353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.207353 (E_RNA) where: Base-Base interactions energy: -510.640 where: short stacking energy: -225.335 Base-Backbone interact. energy: -1.219 local terms energy: -228.349105 where: bonds (distance) C4'-P energy: -53.210 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -54.069 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -738.669054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.669054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.269054 (E_RNA) where: Base-Base interactions energy: -401.003 where: short stacking energy: -153.163 Base-Backbone interact. energy: 0.245 local terms energy: -215.510613 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -54.343 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -762.778910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.778910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.778910 (E_RNA) where: Base-Base interactions energy: -431.505 where: short stacking energy: -167.295 Base-Backbone interact. energy: 1.927 local terms energy: -207.201206 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -706.351212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.351212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.551212 (E_RNA) where: Base-Base interactions energy: -383.065 where: short stacking energy: -155.427 Base-Backbone interact. energy: -0.869 local terms energy: -194.617917 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: -127.800 (S_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: 388 Temperature: 0.900000 Total energy: -1042.874175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.874175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.874175 (E_RNA) where: Base-Base interactions energy: -629.359 where: short stacking energy: -279.321 Base-Backbone interact. energy: -1.282 local terms energy: -304.233039 where: bonds (distance) C4'-P energy: -58.445 bonds (distance) P-C4' energy: -60.214 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -83.931 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1022.876203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.876203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.076203 (E_RNA) where: Base-Base interactions energy: -624.904 where: short stacking energy: -256.329 Base-Backbone interact. energy: -0.286 local terms energy: -269.886081 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -51.302 flat angles C4'-P-C4' energy: -63.865 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -66.354 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -967.814186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.814186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.214186 (E_RNA) where: Base-Base interactions energy: -593.357 where: short stacking energy: -259.396 Base-Backbone interact. energy: -0.514 local terms energy: -253.343222 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -69.175 Dist. restrs. and SS energy: -120.600 (S_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: 388 Temperature: 1.050000 Total energy: -959.516667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.516667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.916667 (E_RNA) where: Base-Base interactions energy: -565.185 where: short stacking energy: -256.234 Base-Backbone interact. energy: -0.489 local terms energy: -264.242088 where: bonds (distance) C4'-P energy: -57.494 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -55.241 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -71.835 Dist. restrs. and SS energy: -129.600 (S_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: 388 Temperature: 1.100000 Total energy: -919.407432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.407432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.807432 (E_RNA) where: Base-Base interactions energy: -554.333 where: short stacking energy: -235.815 Base-Backbone interact. energy: -0.406 local terms energy: -235.068719 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -30.983 tors. eta vs tors. theta energy: -58.499 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -908.268073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.268073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.068073 (E_RNA) where: Base-Base interactions energy: -531.188 where: short stacking energy: -227.480 Base-Backbone interact. energy: 1.076 local terms energy: -253.956576 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -56.494 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -65.601 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -850.658126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.658126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.058126 (E_RNA) where: Base-Base interactions energy: -486.255 where: short stacking energy: -194.354 Base-Backbone interact. energy: -0.479 local terms energy: -234.323610 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -55.722 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -741.526218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.526218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.926218 (E_RNA) where: Base-Base interactions energy: -414.649 where: short stacking energy: -160.583 Base-Backbone interact. energy: 0.882 local terms energy: -198.159602 where: bonds (distance) C4'-P energy: -39.656 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -720.763475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.763475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.763475 (E_RNA) where: Base-Base interactions energy: -392.245 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.985 local terms energy: -201.533298 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: -126.000 (S_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: 388 Temperature: 1.350000 Total energy: -713.136779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.136779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.336779 (E_RNA) where: Base-Base interactions energy: -383.762 where: short stacking energy: -153.883 Base-Backbone interact. energy: 0.437 local terms energy: -202.011177 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: -127.800 (S_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: 389 Temperature: 0.900000 Total energy: -1043.279937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.279937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.479937 (E_RNA) where: Base-Base interactions energy: -639.554 where: short stacking energy: -282.216 Base-Backbone interact. energy: 0.565 local terms energy: -294.490854 where: bonds (distance) C4'-P energy: -56.206 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -60.840 flat angles P-C4'-P energy: -46.000 tors. eta vs tors. theta energy: -82.553 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1033.829335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.829335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.229335 (E_RNA) where: Base-Base interactions energy: -624.736 where: short stacking energy: -264.272 Base-Backbone interact. energy: 0.554 local terms energy: -280.047322 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -62.396 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -73.328 Dist. restrs. and SS energy: -129.600 (S_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: 389 Temperature: 1.000000 Total energy: -970.683725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.683725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.483725 (E_RNA) where: Base-Base interactions energy: -567.538 where: short stacking energy: -245.164 Base-Backbone interact. energy: -0.907 local terms energy: -278.038979 where: bonds (distance) C4'-P energy: -51.487 bonds (distance) P-C4' energy: -59.593 flat angles C4'-P-C4' energy: -58.929 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -64.612 Dist. restrs. and SS energy: -124.200 (S_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: 389 Temperature: 1.050000 Total energy: -954.880287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.880287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.880287 (E_RNA) where: Base-Base interactions energy: -571.619 where: short stacking energy: -249.801 Base-Backbone interact. energy: -0.125 local terms energy: -257.136295 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -67.884 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -920.555667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.555667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.955667 (E_RNA) where: Base-Base interactions energy: -532.869 where: short stacking energy: -215.561 Base-Backbone interact. energy: -2.018 local terms energy: -256.068936 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -57.941 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -899.778585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.778585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.778585 (E_RNA) where: Base-Base interactions energy: -526.955 where: short stacking energy: -230.626 Base-Backbone interact. energy: -1.308 local terms energy: -245.515697 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -58.109 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -60.899 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -844.728002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.728002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.728002 (E_RNA) where: Base-Base interactions energy: -497.144 where: short stacking energy: -191.211 Base-Backbone interact. energy: -0.452 local terms energy: -221.131943 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -49.000 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -749.593550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.593550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.993550 (E_RNA) where: Base-Base interactions energy: -407.344 where: short stacking energy: -168.512 Base-Backbone interact. energy: -2.158 local terms energy: -210.490995 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -41.112 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: -129.600 (S_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: 389 Temperature: 1.300000 Total energy: -729.643390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.643390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.043390 (E_RNA) where: Base-Base interactions energy: -414.297 where: short stacking energy: -166.928 Base-Backbone interact. energy: 4.306 local terms energy: -190.052697 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: -129.600 (S_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: 389 Temperature: 1.350000 Total energy: -724.386054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.386054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.186054 (E_RNA) where: Base-Base interactions energy: -386.026 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.238 local terms energy: -213.921947 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1047.024978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.024978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.424978 (E_RNA) where: Base-Base interactions energy: -628.504 where: short stacking energy: -282.791 Base-Backbone interact. energy: -0.765 local terms energy: -306.156366 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -54.022 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -46.404 tors. eta vs tors. theta energy: -91.032 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -1042.120557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.120557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.320557 (E_RNA) where: Base-Base interactions energy: -635.068 where: short stacking energy: -276.070 Base-Backbone interact. energy: -1.072 local terms energy: -278.180866 where: bonds (distance) C4'-P energy: -47.899 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -62.860 flat angles P-C4'-P energy: -43.153 tors. eta vs tors. theta energy: -73.949 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -980.918461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.918461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.318461 (E_RNA) where: Base-Base interactions energy: -582.376 where: short stacking energy: -252.987 Base-Backbone interact. energy: 4.005 local terms energy: -272.947233 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -70.773 Dist. restrs. and SS energy: -129.600 (S_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: 390 Temperature: 1.050000 Total energy: -958.097223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.097223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.697223 (E_RNA) where: Base-Base interactions energy: -570.329 where: short stacking energy: -257.207 Base-Backbone interact. energy: -0.804 local terms energy: -264.564418 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -57.238 flat angles P-C4'-P energy: -40.954 tors. eta vs tors. theta energy: -68.791 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -952.670644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.670644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.470644 (E_RNA) where: Base-Base interactions energy: -563.281 where: short stacking energy: -241.840 Base-Backbone interact. energy: -0.885 local terms energy: -264.305102 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -60.935 flat angles P-C4'-P energy: -39.173 tors. eta vs tors. theta energy: -55.073 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -896.740127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.740127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.140127 (E_RNA) where: Base-Base interactions energy: -522.508 where: short stacking energy: -220.209 Base-Backbone interact. energy: -0.924 local terms energy: -243.708155 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -61.923 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -56.261 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -870.135466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.135466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.135466 (E_RNA) where: Base-Base interactions energy: -510.634 where: short stacking energy: -211.757 Base-Backbone interact. energy: 0.026 local terms energy: -233.527323 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -58.198 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -746.924329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.924329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.724329 (E_RNA) where: Base-Base interactions energy: -415.453 where: short stacking energy: -184.206 Base-Backbone interact. energy: 1.050 local terms energy: -208.322099 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -41.785 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -755.325883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.325883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.325883 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -178.349 Base-Backbone interact. energy: 1.350 local terms energy: -217.314180 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: -117.000 (S_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: 390 Temperature: 1.350000 Total energy: -687.018025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.018025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.418025 (E_RNA) where: Base-Base interactions energy: -391.178 where: short stacking energy: -167.946 Base-Backbone interact. energy: -1.484 local terms energy: -173.756056 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1061.162259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.162259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.562259 (E_RNA) where: Base-Base interactions energy: -652.182 where: short stacking energy: -288.610 Base-Backbone interact. energy: 0.629 local terms energy: -298.008974 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -58.520 flat angles C4'-P-C4' energy: -61.334 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -85.902 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1025.395143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.395143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.595143 (E_RNA) where: Base-Base interactions energy: -619.308 where: short stacking energy: -248.461 Base-Backbone interact. energy: 1.004 local terms energy: -279.291247 where: bonds (distance) C4'-P energy: -57.042 bonds (distance) P-C4' energy: -54.894 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -65.982 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -984.141521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.141521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.141521 (E_RNA) where: Base-Base interactions energy: -595.395 where: short stacking energy: -258.178 Base-Backbone interact. energy: -0.592 local terms energy: -262.155133 where: bonds (distance) C4'-P energy: -55.075 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -52.807 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -71.054 Dist. restrs. and SS energy: -126.000 (S_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: 391 Temperature: 1.050000 Total energy: -946.305949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.305949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.505949 (E_RNA) where: Base-Base interactions energy: -560.754 where: short stacking energy: -251.172 Base-Backbone interact. energy: -0.980 local terms energy: -256.771558 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -58.436 flat angles C4'-P-C4' energy: -52.441 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -65.993 Dist. restrs. and SS energy: -127.800 (S_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: 391 Temperature: 1.100000 Total energy: -929.894952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.894952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.694952 (E_RNA) where: Base-Base interactions energy: -556.056 where: short stacking energy: -248.054 Base-Backbone interact. energy: 1.008 local terms energy: -250.646743 where: bonds (distance) C4'-P energy: -46.273 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -56.417 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -910.340580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.340580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.740580 (E_RNA) where: Base-Base interactions energy: -547.165 where: short stacking energy: -243.988 Base-Backbone interact. energy: -0.570 local terms energy: -233.005308 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -68.996 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -857.437293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.437293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.237293 (E_RNA) where: Base-Base interactions energy: -498.251 where: short stacking energy: -196.113 Base-Backbone interact. energy: -1.242 local terms energy: -233.743798 where: bonds (distance) C4'-P energy: -50.171 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -58.995 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -53.222 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -737.919183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.919183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.919183 (E_RNA) where: Base-Base interactions energy: -411.387 where: short stacking energy: -183.394 Base-Backbone interact. energy: -0.488 local terms energy: -200.043818 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: -126.000 (S_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: -744.410255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.410255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.610255 (E_RNA) where: Base-Base interactions energy: -412.802 where: short stacking energy: -159.985 Base-Backbone interact. energy: 0.142 local terms energy: -203.950099 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -715.142233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.142233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.542233 (E_RNA) where: Base-Base interactions energy: -391.908 where: short stacking energy: -160.605 Base-Backbone interact. energy: 1.998 local terms energy: -195.632072 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: -129.600 (S_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: -1030.987858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.987858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.587858 (E_RNA) where: Base-Base interactions energy: -622.198 where: short stacking energy: -281.126 Base-Backbone interact. energy: -0.247 local terms energy: -295.143131 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -64.533 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -83.693 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1032.479002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.479002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.879002 (E_RNA) where: Base-Base interactions energy: -628.324 where: short stacking energy: -248.674 Base-Backbone interact. energy: -1.363 local terms energy: -273.191858 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -60.991 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -69.689 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -977.861491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.861491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.061491 (E_RNA) where: Base-Base interactions energy: -581.919 where: short stacking energy: -250.652 Base-Backbone interact. energy: 0.828 local terms energy: -268.970138 where: bonds (distance) C4'-P energy: -57.636 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -60.672 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -69.733 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -941.581595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.581595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.581595 (E_RNA) where: Base-Base interactions energy: -563.061 where: short stacking energy: -242.666 Base-Backbone interact. energy: -0.931 local terms energy: -251.589761 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -66.029 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -931.327919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.327919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.927919 (E_RNA) where: Base-Base interactions energy: -556.890 where: short stacking energy: -243.449 Base-Backbone interact. energy: 1.000 local terms energy: -253.037887 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -59.721 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -68.918 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -884.233360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.233360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.633360 (E_RNA) where: Base-Base interactions energy: -510.279 where: short stacking energy: -221.018 Base-Backbone interact. energy: 6.028 local terms energy: -250.382896 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -65.927 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -855.139871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.139871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.339871 (E_RNA) where: Base-Base interactions energy: -493.721 where: short stacking energy: -192.672 Base-Backbone interact. energy: -1.872 local terms energy: -231.747584 where: bonds (distance) C4'-P energy: -49.484 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -53.581 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -752.172229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.172229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.972229 (E_RNA) where: Base-Base interactions energy: -418.958 where: short stacking energy: -175.577 Base-Backbone interact. energy: 1.091 local terms energy: -210.106065 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -745.522002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.522002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.522002 (E_RNA) where: Base-Base interactions energy: -409.521 where: short stacking energy: -170.265 Base-Backbone interact. energy: 4.233 local terms energy: -214.233485 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: -126.000 (S_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: 392 Temperature: 1.350000 Total energy: -716.624264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.624264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.624264 (E_RNA) where: Base-Base interactions energy: -390.373 where: short stacking energy: -144.672 Base-Backbone interact. energy: -1.366 local terms energy: -198.885129 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: -126.000 (S_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: -1046.676061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.676061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.076061 (E_RNA) where: Base-Base interactions energy: -640.071 where: short stacking energy: -289.613 Base-Backbone interact. energy: -0.215 local terms energy: -294.790267 where: bonds (distance) C4'-P energy: -53.164 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -46.383 tors. eta vs tors. theta energy: -84.149 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -1022.375216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.375216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.575216 (E_RNA) where: Base-Base interactions energy: -604.610 where: short stacking energy: -261.546 Base-Backbone interact. energy: -1.908 local terms energy: -288.057167 where: bonds (distance) C4'-P energy: -54.077 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -60.970 flat angles P-C4'-P energy: -44.360 tors. eta vs tors. theta energy: -74.095 Dist. restrs. and SS energy: -127.800 (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: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1017.008293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.008293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.208293 (E_RNA) where: Base-Base interactions energy: -614.669 where: short stacking energy: -263.769 Base-Backbone interact. energy: -0.763 local terms energy: -273.776364 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -64.106 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -67.500 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -942.975340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.975340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.175340 (E_RNA) where: Base-Base interactions energy: -557.788 where: short stacking energy: -240.631 Base-Backbone interact. energy: -1.282 local terms energy: -256.106015 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -40.353 tors. eta vs tors. theta energy: -64.021 Dist. restrs. and SS energy: -127.800 (S_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: 393 Temperature: 1.100000 Total energy: -917.761035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.761035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.361035 (E_RNA) where: Base-Base interactions energy: -544.082 where: short stacking energy: -235.652 Base-Backbone interact. energy: -0.865 local terms energy: -250.414134 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -43.729 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: -122.400 (S_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: -880.998862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.998862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.798862 (E_RNA) where: Base-Base interactions energy: -510.886 where: short stacking energy: -206.329 Base-Backbone interact. energy: -0.319 local terms energy: -245.593602 where: bonds (distance) C4'-P energy: -50.991 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -40.236 tors. eta vs tors. theta energy: -56.556 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -883.887070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.887070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.087070 (E_RNA) where: Base-Base interactions energy: -529.032 where: short stacking energy: -225.393 Base-Backbone interact. energy: -1.197 local terms energy: -225.858657 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -47.262 flat angles P-C4'-P energy: -36.467 tors. eta vs tors. theta energy: -56.287 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -761.731570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.731570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.731570 (E_RNA) where: Base-Base interactions energy: -418.530 where: short stacking energy: -177.521 Base-Backbone interact. energy: -0.672 local terms energy: -216.529208 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: -126.000 (S_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: 393 Temperature: 1.300000 Total energy: -724.875663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.875663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.075663 (E_RNA) where: Base-Base interactions energy: -393.211 where: short stacking energy: -178.534 Base-Backbone interact. energy: -0.625 local terms energy: -212.240221 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -717.332670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.332670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.732670 (E_RNA) where: Base-Base interactions energy: -402.042 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.856 local terms energy: -184.835363 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: -129.600 (S_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: 394 Temperature: 0.900000 Total energy: -1047.197992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.197992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.597992 (E_RNA) where: Base-Base interactions energy: -640.616 where: short stacking energy: -291.521 Base-Backbone interact. energy: -0.143 local terms energy: -294.838530 where: bonds (distance) C4'-P energy: -53.018 bonds (distance) P-C4' energy: -56.007 flat angles C4'-P-C4' energy: -65.674 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -81.714 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1010.524867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.524867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.924867 (E_RNA) where: Base-Base interactions energy: -589.276 where: short stacking energy: -261.092 Base-Backbone interact. energy: -1.012 local terms energy: -290.636518 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -79.783 Dist. restrs. and SS energy: -129.600 (S_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: 394 Temperature: 1.000000 Total energy: -982.167791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.167791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.367791 (E_RNA) where: Base-Base interactions energy: -572.352 where: short stacking energy: -244.632 Base-Backbone interact. energy: -1.492 local terms energy: -280.524459 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -42.792 tors. eta vs tors. theta energy: -68.725 Dist. restrs. and SS energy: -127.800 (S_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: 394 Temperature: 1.050000 Total energy: -940.767548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.767548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.967548 (E_RNA) where: Base-Base interactions energy: -550.281 where: short stacking energy: -242.742 Base-Backbone interact. energy: 0.486 local terms energy: -263.172285 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -47.810 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -66.783 Dist. restrs. and SS energy: -127.800 (S_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: 394 Temperature: 1.100000 Total energy: -939.612557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.612557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.212557 (E_RNA) where: Base-Base interactions energy: -550.491 where: short stacking energy: -243.609 Base-Backbone interact. energy: 0.087 local terms energy: -266.808858 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -68.285 Dist. restrs. and SS energy: -122.400 (S_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: 394 Temperature: 1.150000 Total energy: -903.152222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.152222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.152222 (E_RNA) where: Base-Base interactions energy: -542.650 where: short stacking energy: -220.098 Base-Backbone interact. energy: 2.604 local terms energy: -237.106640 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -53.327 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -900.092863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.092863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.092863 (E_RNA) where: Base-Base interactions energy: -550.010 where: short stacking energy: -228.417 Base-Backbone interact. energy: -0.704 local terms energy: -223.378004 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -54.879 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: -126.000 (S_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: 394 Temperature: 1.250000 Total energy: -788.607295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.607295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.807295 (E_RNA) where: Base-Base interactions energy: -466.964 where: short stacking energy: -190.435 Base-Backbone interact. energy: -0.735 local terms energy: -193.108525 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -715.654803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.654803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.254803 (E_RNA) where: Base-Base interactions energy: -378.987 where: short stacking energy: -144.479 Base-Backbone interact. energy: -1.043 local terms energy: -213.224772 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -47.885 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: -122.400 (S_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: 394 Temperature: 1.350000 Total energy: -706.647116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.647116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.447116 (E_RNA) where: Base-Base interactions energy: -389.699 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.780 local terms energy: -191.968132 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1041.593011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.593011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.993011 (E_RNA) where: Base-Base interactions energy: -623.581 where: short stacking energy: -292.532 Base-Backbone interact. energy: -1.027 local terms energy: -305.384533 where: bonds (distance) C4'-P energy: -59.911 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -61.885 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -86.809 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1024.731919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.731919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.131919 (E_RNA) where: Base-Base interactions energy: -619.663 where: short stacking energy: -260.880 Base-Backbone interact. energy: 1.394 local terms energy: -276.863780 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -57.249 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -48.354 tors. eta vs tors. theta energy: -71.380 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -981.490457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.490457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.690457 (E_RNA) where: Base-Base interactions energy: -579.508 where: short stacking energy: -236.779 Base-Backbone interact. energy: -1.391 local terms energy: -272.791497 where: bonds (distance) C4'-P energy: -51.428 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -58.225 flat angles P-C4'-P energy: -45.261 tors. eta vs tors. theta energy: -60.690 Dist. restrs. and SS energy: -127.800 (S_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: -961.873087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.873087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.473087 (E_RNA) where: Base-Base interactions energy: -570.156 where: short stacking energy: -251.847 Base-Backbone interact. energy: 0.929 local terms energy: -270.245920 where: bonds (distance) C4'-P energy: -55.952 bonds (distance) P-C4' energy: -53.954 flat angles C4'-P-C4' energy: -61.992 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -65.617 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -932.825683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.825683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.225683 (E_RNA) where: Base-Base interactions energy: -538.496 where: short stacking energy: -241.124 Base-Backbone interact. energy: -0.542 local terms energy: -264.187813 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -69.726 Dist. restrs. and SS energy: -129.600 (S_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: 395 Temperature: 1.150000 Total energy: -896.803924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.803924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.803924 (E_RNA) where: Base-Base interactions energy: -528.057 where: short stacking energy: -218.096 Base-Backbone interact. energy: -1.445 local terms energy: -241.301963 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -54.194 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -874.570760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.570760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.170760 (E_RNA) where: Base-Base interactions energy: -525.500 where: short stacking energy: -202.131 Base-Backbone interact. energy: 0.451 local terms energy: -227.122084 where: bonds (distance) C4'-P energy: -48.989 bonds (distance) P-C4' energy: -56.045 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -728.179399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.179399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.979399 (E_RNA) where: Base-Base interactions energy: -381.235 where: short stacking energy: -149.354 Base-Backbone interact. energy: -3.057 local terms energy: -219.687139 where: bonds (distance) C4'-P energy: -54.843 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: -124.200 (S_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: 395 Temperature: 1.300000 Total energy: -753.861844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.861844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.261844 (E_RNA) where: Base-Base interactions energy: -422.469 where: short stacking energy: -180.616 Base-Backbone interact. energy: 3.263 local terms energy: -205.055455 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: -129.600 (S_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: 395 Temperature: 1.350000 Total energy: -689.193425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.193425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.793425 (E_RNA) where: Base-Base interactions energy: -369.218 where: short stacking energy: -156.591 Base-Backbone interact. energy: 0.045 local terms energy: -197.619670 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1045.292897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.292897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.892897 (E_RNA) where: Base-Base interactions energy: -627.402 where: short stacking energy: -278.841 Base-Backbone interact. energy: -1.730 local terms energy: -302.761554 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -55.438 flat angles C4'-P-C4' energy: -63.374 flat angles P-C4'-P energy: -45.583 tors. eta vs tors. theta energy: -80.202 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1031.034576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.034576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.434576 (E_RNA) where: Base-Base interactions energy: -623.340 where: short stacking energy: -261.501 Base-Backbone interact. energy: -1.162 local terms energy: -276.932469 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -59.820 flat angles P-C4'-P energy: -42.995 tors. eta vs tors. theta energy: -67.601 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -987.846745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.846745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.246745 (E_RNA) where: Base-Base interactions energy: -594.719 where: short stacking energy: -248.168 Base-Backbone interact. energy: -0.445 local terms energy: -263.082743 where: bonds (distance) C4'-P energy: -46.816 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -60.256 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -68.541 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -938.520124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.520124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.320124 (E_RNA) where: Base-Base interactions energy: -563.165 where: short stacking energy: -248.133 Base-Backbone interact. energy: 5.865 local terms energy: -257.019520 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -63.895 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -68.222 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -919.851436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.851436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.851436 (E_RNA) where: Base-Base interactions energy: -534.033 where: short stacking energy: -227.169 Base-Backbone interact. energy: 1.669 local terms energy: -261.486940 where: bonds (distance) C4'-P energy: -57.949 bonds (distance) P-C4' energy: -53.866 flat angles C4'-P-C4' energy: -53.563 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -58.753 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -874.753553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.753553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.953553 (E_RNA) where: Base-Base interactions energy: -513.140 where: short stacking energy: -215.092 Base-Backbone interact. energy: -1.198 local terms energy: -232.616091 where: bonds (distance) C4'-P energy: -58.619 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -889.801887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.801887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.201887 (E_RNA) where: Base-Base interactions energy: -520.948 where: short stacking energy: -217.439 Base-Backbone interact. energy: -0.839 local terms energy: -238.414232 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -51.097 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -53.528 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -736.301670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.301670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.701670 (E_RNA) where: Base-Base interactions energy: -403.105 where: short stacking energy: -178.747 Base-Backbone interact. energy: 1.108 local terms energy: -222.704967 where: bonds (distance) C4'-P energy: -57.401 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -42.007 Dist. restrs. and SS energy: -111.600 (S_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: 396 Temperature: 1.300000 Total energy: -688.704546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.704546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.904546 (E_RNA) where: Base-Base interactions energy: -377.398 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.762 local terms energy: -191.744229 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -722.038168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.038168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.038168 (E_RNA) where: Base-Base interactions energy: -388.210 where: short stacking energy: -153.714 Base-Backbone interact. energy: 2.028 local terms energy: -209.856584 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1041.247372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.247372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.647372 (E_RNA) where: Base-Base interactions energy: -622.533 where: short stacking energy: -267.521 Base-Backbone interact. energy: -0.521 local terms energy: -306.593926 where: bonds (distance) C4'-P energy: -58.079 bonds (distance) P-C4' energy: -60.778 flat angles C4'-P-C4' energy: -62.918 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -80.318 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -1027.560531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.560531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.760531 (E_RNA) where: Base-Base interactions energy: -604.751 where: short stacking energy: -257.706 Base-Backbone interact. energy: 0.010 local terms energy: -295.018895 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -65.481 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -46.525 tors. eta vs tors. theta energy: -70.994 Dist. restrs. and SS energy: -127.800 (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: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1021.649617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.649617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.049617 (E_RNA) where: Base-Base interactions energy: -599.824 where: short stacking energy: -252.128 Base-Backbone interact. energy: -0.424 local terms energy: -291.801070 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -58.716 flat angles C4'-P-C4' energy: -61.196 flat angles P-C4'-P energy: -39.309 tors. eta vs tors. theta energy: -77.771 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -951.066760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.066760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.266760 (E_RNA) where: Base-Base interactions energy: -564.143 where: short stacking energy: -249.125 Base-Backbone interact. energy: 2.234 local terms energy: -261.358448 where: bonds (distance) C4'-P energy: -53.380 bonds (distance) P-C4' energy: -58.690 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -70.796 Dist. restrs. and SS energy: -127.800 (S_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: 397 Temperature: 1.100000 Total energy: -931.605462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.605462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.405462 (E_RNA) where: Base-Base interactions energy: -554.548 where: short stacking energy: -243.862 Base-Backbone interact. energy: -0.190 local terms energy: -252.666969 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -71.989 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -930.498707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.498707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.698707 (E_RNA) where: Base-Base interactions energy: -559.547 where: short stacking energy: -245.540 Base-Backbone interact. energy: -0.389 local terms energy: -242.762958 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -71.451 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -867.879570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.879570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.079570 (E_RNA) where: Base-Base interactions energy: -529.423 where: short stacking energy: -214.505 Base-Backbone interact. energy: -1.570 local terms energy: -209.086344 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -727.364668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.364668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.964668 (E_RNA) where: Base-Base interactions energy: -384.473 where: short stacking energy: -157.623 Base-Backbone interact. energy: -1.090 local terms energy: -219.400844 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -725.324130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.324130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.724130 (E_RNA) where: Base-Base interactions energy: -392.562 where: short stacking energy: -171.303 Base-Backbone interact. energy: -1.093 local terms energy: -211.069005 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: -120.600 (S_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: 397 Temperature: 1.350000 Total energy: -722.907199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.907199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.107199 (E_RNA) where: Base-Base interactions energy: -403.527 where: short stacking energy: -165.324 Base-Backbone interact. energy: 4.756 local terms energy: -196.336245 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -38.735 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: -127.800 (S_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: 398 Temperature: 0.900000 Total energy: -1038.794383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.794383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.994383 (E_RNA) where: Base-Base interactions energy: -634.247 where: short stacking energy: -280.504 Base-Backbone interact. energy: 0.677 local terms energy: -295.424850 where: bonds (distance) C4'-P energy: -59.543 bonds (distance) P-C4' energy: -52.422 flat angles C4'-P-C4' energy: -63.155 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -78.287 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -990.157732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.157732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.157732 (E_RNA) where: Base-Base interactions energy: -592.081 where: short stacking energy: -266.224 Base-Backbone interact. energy: -0.805 local terms energy: -271.272415 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -50.431 flat angles C4'-P-C4' energy: -61.318 flat angles P-C4'-P energy: -40.283 tors. eta vs tors. theta energy: -68.052 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1024.395894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.395894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.595894 (E_RNA) where: Base-Base interactions energy: -627.498 where: short stacking energy: -260.409 Base-Backbone interact. energy: -0.887 local terms energy: -268.211492 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -43.849 tors. eta vs tors. theta energy: -76.172 Dist. restrs. and SS energy: -127.800 (S_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: 398 Temperature: 1.050000 Total energy: -940.140484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.140484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.340484 (E_RNA) where: Base-Base interactions energy: -552.471 where: short stacking energy: -242.240 Base-Backbone interact. energy: -1.360 local terms energy: -258.509397 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -61.838 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -64.503 Dist. restrs. and SS energy: -127.800 (S_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: 398 Temperature: 1.100000 Total energy: -922.458562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.458562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.258562 (E_RNA) where: Base-Base interactions energy: -528.650 where: short stacking energy: -234.447 Base-Backbone interact. energy: -0.833 local terms energy: -277.775259 where: bonds (distance) C4'-P energy: -56.565 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -39.921 tors. eta vs tors. theta energy: -70.801 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -904.060612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.060612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.860612 (E_RNA) where: Base-Base interactions energy: -539.024 where: short stacking energy: -223.740 Base-Backbone interact. energy: -0.857 local terms energy: -239.979964 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -52.962 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -887.173406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.173406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.573406 (E_RNA) where: Base-Base interactions energy: -516.957 where: short stacking energy: -222.236 Base-Backbone interact. energy: -0.572 local terms energy: -240.044456 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -48.599 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -61.578 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -733.810739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.810739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.610739 (E_RNA) where: Base-Base interactions energy: -413.925 where: short stacking energy: -163.967 Base-Backbone interact. energy: -2.453 local terms energy: -202.232512 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: -115.200 (S_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: 398 Temperature: 1.300000 Total energy: -734.617239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.617239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.417240 (E_RNA) where: Base-Base interactions energy: -395.658 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.039 local terms energy: -214.720157 where: bonds (distance) C4'-P energy: -50.846 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -699.510289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.510289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.910289 (E_RNA) where: Base-Base interactions energy: -396.881 where: short stacking energy: -153.898 Base-Backbone interact. energy: 5.473 local terms energy: -178.502214 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: -129.600 (S_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: 399 Temperature: 0.900000 Total energy: -1041.470623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.470623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.070623 (E_RNA) where: Base-Base interactions energy: -632.472 where: short stacking energy: -269.827 Base-Backbone interact. energy: -1.432 local terms energy: -294.166829 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -60.089 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -81.013 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1024.327147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.327147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.527147 (E_RNA) where: Base-Base interactions energy: -611.089 where: short stacking energy: -264.533 Base-Backbone interact. energy: -1.069 local terms energy: -284.369771 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -57.627 flat angles C4'-P-C4' energy: -58.849 flat angles P-C4'-P energy: -42.944 tors. eta vs tors. theta energy: -70.502 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -991.653580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.653580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.853580 (E_RNA) where: Base-Base interactions energy: -595.992 where: short stacking energy: -260.493 Base-Backbone interact. energy: 1.689 local terms energy: -269.551093 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -49.437 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -70.456 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -939.039141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.039141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.439141 (E_RNA) where: Base-Base interactions energy: -570.774 where: short stacking energy: -234.157 Base-Backbone interact. energy: -0.920 local terms energy: -246.745260 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -52.083 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -62.511 Dist. restrs. and SS energy: -120.600 (S_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: 399 Temperature: 1.100000 Total energy: -919.270485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.270485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.470485 (E_RNA) where: Base-Base interactions energy: -524.155 where: short stacking energy: -224.025 Base-Backbone interact. energy: 0.660 local terms energy: -267.975296 where: bonds (distance) C4'-P energy: -55.923 bonds (distance) P-C4' energy: -56.748 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -900.086660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.086660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.086660 (E_RNA) where: Base-Base interactions energy: -533.575 where: short stacking energy: -219.252 Base-Backbone interact. energy: -0.303 local terms energy: -240.208152 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -60.787 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -866.466850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.466850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.666850 (E_RNA) where: Base-Base interactions energy: -503.114 where: short stacking energy: -195.172 Base-Backbone interact. energy: 0.801 local terms energy: -236.354331 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -54.764 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -52.377 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -740.631393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.631393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.031393 (E_RNA) where: Base-Base interactions energy: -423.368 where: short stacking energy: -176.100 Base-Backbone interact. energy: 0.407 local terms energy: -188.070696 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: -129.600 (S_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: 399 Temperature: 1.300000 Total energy: -741.276997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.276997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.276997 (E_RNA) where: Base-Base interactions energy: -416.555 where: short stacking energy: -177.220 Base-Backbone interact. energy: 1.070 local terms energy: -199.791551 where: bonds (distance) C4'-P energy: -47.743 bonds (distance) P-C4' energy: -50.173 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -719.920035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.920035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.520035 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -161.857 Base-Backbone interact. energy: 0.250 local terms energy: -212.708653 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -46.631 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: -113.400 (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: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1045.771058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.771058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.171058 (E_RNA) where: Base-Base interactions energy: -631.434 where: short stacking energy: -264.372 Base-Backbone interact. energy: -0.867 local terms energy: -283.869813 where: bonds (distance) C4'-P energy: -53.670 bonds (distance) P-C4' energy: -59.564 flat angles C4'-P-C4' energy: -58.942 flat angles P-C4'-P energy: -37.447 tors. eta vs tors. theta energy: -74.246 Dist. restrs. and SS energy: -129.600 (S_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: 400 Temperature: 0.950000 Total energy: -1016.186740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.186740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.786740 (E_RNA) where: Base-Base interactions energy: -614.726 where: short stacking energy: -275.483 Base-Backbone interact. energy: -0.482 local terms energy: -287.577953 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -60.506 flat angles C4'-P-C4' energy: -62.697 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -77.063 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -997.714300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.714300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.714300 (E_RNA) where: Base-Base interactions energy: -598.464 where: short stacking energy: -263.283 Base-Backbone interact. energy: 1.562 local terms energy: -274.812664 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -59.937 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -73.390 Dist. restrs. and SS energy: -126.000 (S_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: 400 Temperature: 1.050000 Total energy: -959.443598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.443598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.043598 (E_RNA) where: Base-Base interactions energy: -565.178 where: short stacking energy: -242.884 Base-Backbone interact. energy: -0.910 local terms energy: -270.955401 where: bonds (distance) C4'-P energy: -51.084 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -55.409 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -72.689 Dist. restrs. and SS energy: -122.400 (S_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: 400 Temperature: 1.100000 Total energy: -941.546545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.546545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.746545 (E_RNA) where: Base-Base interactions energy: -572.676 where: short stacking energy: -240.461 Base-Backbone interact. energy: 0.029 local terms energy: -241.099753 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -60.268 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -884.615731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.615731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.615731 (E_RNA) where: Base-Base interactions energy: -516.372 where: short stacking energy: -214.149 Base-Backbone interact. energy: -2.355 local terms energy: -239.888096 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -63.096 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -879.546703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.546703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.746703 (E_RNA) where: Base-Base interactions energy: -523.708 where: short stacking energy: -216.406 Base-Backbone interact. energy: -0.966 local terms energy: -227.072342 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -45.650 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -62.116 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -744.888437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.888437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.288437 (E_RNA) where: Base-Base interactions energy: -412.418 where: short stacking energy: -169.703 Base-Backbone interact. energy: -0.313 local terms energy: -211.557822 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -53.803 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: -120.600 (S_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: 400 Temperature: 1.300000 Total energy: -741.724702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.724702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.924702 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -168.652 Base-Backbone interact. energy: 3.242 local terms energy: -221.515350 where: bonds (distance) C4'-P energy: -49.452 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -723.059129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.059129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259129 (E_RNA) where: Base-Base interactions energy: -406.425 where: short stacking energy: -165.946 Base-Backbone interact. energy: 2.020 local terms energy: -190.853903 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1044.397798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.397798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.797798 (E_RNA) where: Base-Base interactions energy: -628.964 where: short stacking energy: -262.156 Base-Backbone interact. energy: -1.124 local terms energy: -284.710453 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -61.282 flat angles C4'-P-C4' energy: -63.862 flat angles P-C4'-P energy: -40.025 tors. eta vs tors. theta energy: -70.021 Dist. restrs. and SS energy: -129.600 (S_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: 401 Temperature: 0.950000 Total energy: -1011.650709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.650709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.050709 (E_RNA) where: Base-Base interactions energy: -608.919 where: short stacking energy: -276.880 Base-Backbone interact. energy: -1.218 local terms energy: -289.913963 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -59.587 flat angles C4'-P-C4' energy: -56.877 flat angles P-C4'-P energy: -36.204 tors. eta vs tors. theta energy: -78.167 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -999.368793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.368793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.768793 (E_RNA) where: Base-Base interactions energy: -598.966 where: short stacking energy: -268.320 Base-Backbone interact. energy: -0.365 local terms energy: -270.437625 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -57.588 flat angles P-C4'-P energy: -42.690 tors. eta vs tors. theta energy: -73.289 Dist. restrs. and SS energy: -129.600 (S_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: 401 Temperature: 1.050000 Total energy: -967.886723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.886723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.286723 (E_RNA) where: Base-Base interactions energy: -577.642 where: short stacking energy: -248.856 Base-Backbone interact. energy: 4.068 local terms energy: -264.712496 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -56.983 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -41.336 tors. eta vs tors. theta energy: -66.466 Dist. restrs. and SS energy: -129.600 (S_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: 401 Temperature: 1.100000 Total energy: -925.936330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.936330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.336330 (E_RNA) where: Base-Base interactions energy: -552.729 where: short stacking energy: -250.868 Base-Backbone interact. energy: -0.349 local terms energy: -252.258008 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -41.795 tors. eta vs tors. theta energy: -72.642 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -903.465783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.465783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.265783 (E_RNA) where: Base-Base interactions energy: -531.906 where: short stacking energy: -223.674 Base-Backbone interact. energy: -1.492 local terms energy: -245.867557 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -57.894 flat angles C4'-P-C4' energy: -53.016 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -58.868 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -878.933323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.933323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.133323 (E_RNA) where: Base-Base interactions energy: -512.987 where: short stacking energy: -215.598 Base-Backbone interact. energy: -0.676 local terms energy: -237.471135 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -50.678 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -62.658 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -779.513681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.513681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.513681 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -185.738 Base-Backbone interact. energy: -0.461 local terms energy: -229.896636 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: -126.000 (S_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: 401 Temperature: 1.300000 Total energy: -717.956186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.956186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.356186 (E_RNA) where: Base-Base interactions energy: -390.285 where: short stacking energy: -161.609 Base-Backbone interact. energy: 0.445 local terms energy: -207.516013 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -725.895524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.895524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.695524 (E_RNA) where: Base-Base interactions energy: -418.077 where: short stacking energy: -162.716 Base-Backbone interact. energy: -1.370 local terms energy: -182.248534 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -37.104 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1055.405056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.405056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.405056 (E_RNA) where: Base-Base interactions energy: -644.169 where: short stacking energy: -290.752 Base-Backbone interact. energy: 0.429 local terms energy: -303.665373 where: bonds (distance) C4'-P energy: -53.636 bonds (distance) P-C4' energy: -60.203 flat angles C4'-P-C4' energy: -67.528 flat angles P-C4'-P energy: -37.153 tors. eta vs tors. theta energy: -85.146 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1029.808667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.808667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.208667 (E_RNA) where: Base-Base interactions energy: -617.094 where: short stacking energy: -261.911 Base-Backbone interact. energy: 1.010 local terms energy: -284.125183 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -51.639 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -971.515512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.515512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.715512 (E_RNA) where: Base-Base interactions energy: -567.894 where: short stacking energy: -255.907 Base-Backbone interact. energy: 2.843 local terms energy: -278.664057 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -59.765 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -72.491 Dist. restrs. and SS energy: -127.800 (S_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: 402 Temperature: 1.050000 Total energy: -939.657641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.657641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.057641 (E_RNA) where: Base-Base interactions energy: -539.207 where: short stacking energy: -226.462 Base-Backbone interact. energy: -1.880 local terms energy: -268.970559 where: bonds (distance) C4'-P energy: -53.466 bonds (distance) P-C4' energy: -59.137 flat angles C4'-P-C4' energy: -63.884 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -60.954 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -911.671447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.671447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.071447 (E_RNA) where: Base-Base interactions energy: -538.768 where: short stacking energy: -213.240 Base-Backbone interact. energy: -0.831 local terms energy: -242.472629 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -57.376 flat angles C4'-P-C4' energy: -55.375 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -58.663 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -905.561081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.561081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.761081 (E_RNA) where: Base-Base interactions energy: -529.697 where: short stacking energy: -214.677 Base-Backbone interact. energy: -0.614 local terms energy: -256.449222 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -61.281 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -884.463403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.463403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.663403 (E_RNA) where: Base-Base interactions energy: -527.260 where: short stacking energy: -228.514 Base-Backbone interact. energy: 1.255 local terms energy: -230.658479 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -773.042499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.042499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.242499 (E_RNA) where: Base-Base interactions energy: -420.260 where: short stacking energy: -183.604 Base-Backbone interact. energy: 1.146 local terms energy: -226.128439 where: bonds (distance) C4'-P energy: -51.275 bonds (distance) P-C4' energy: -51.931 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -746.410415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.410415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.210415 (E_RNA) where: Base-Base interactions energy: -431.857 where: short stacking energy: -198.721 Base-Backbone interact. energy: -0.348 local terms energy: -190.005229 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: -124.200 (S_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: 402 Temperature: 1.350000 Total energy: -711.175846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.175846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.175846 (E_RNA) where: Base-Base interactions energy: -385.269 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.538 local terms energy: -199.368450 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: -126.000 (S_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: 403 Temperature: 0.900000 Total energy: -1044.601837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.601837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.601837 (E_RNA) where: Base-Base interactions energy: -643.896 where: short stacking energy: -280.341 Base-Backbone interact. energy: -0.092 local terms energy: -292.613734 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -61.326 flat angles P-C4'-P energy: -40.017 tors. eta vs tors. theta energy: -84.589 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. 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: -1022.600895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.600895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.000895 (E_RNA) where: Base-Base interactions energy: -619.989 where: short stacking energy: -259.018 Base-Backbone interact. energy: -1.042 local terms energy: -271.970000 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -55.560 flat angles P-C4'-P energy: -37.797 tors. eta vs tors. theta energy: -68.885 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -994.778468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.778468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.178468 (E_RNA) where: Base-Base interactions energy: -565.527 where: short stacking energy: -254.123 Base-Backbone interact. energy: -0.517 local terms energy: -299.134335 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -60.623 flat angles C4'-P-C4' energy: -59.939 flat angles P-C4'-P energy: -47.363 tors. eta vs tors. theta energy: -76.090 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -931.822025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.822025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.022025 (E_RNA) where: Base-Base interactions energy: -533.669 where: short stacking energy: -231.243 Base-Backbone interact. energy: -1.448 local terms energy: -268.905191 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -59.891 flat angles P-C4'-P energy: -42.107 tors. eta vs tors. theta energy: -58.562 Dist. restrs. and SS energy: -127.800 (S_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: 403 Temperature: 1.100000 Total energy: -924.647879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.647879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.847879 (E_RNA) where: Base-Base interactions energy: -541.206 where: short stacking energy: -224.176 Base-Backbone interact. energy: -1.053 local terms energy: -254.588647 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -60.356 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -886.290281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.290281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.490281 (E_RNA) where: Base-Base interactions energy: -508.731 where: short stacking energy: -221.257 Base-Backbone interact. energy: 1.118 local terms energy: -250.877525 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -42.557 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -890.042639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.042639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.642639 (E_RNA) where: Base-Base interactions energy: -510.639 where: short stacking energy: -214.573 Base-Backbone interact. energy: 2.356 local terms energy: -259.359677 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -56.561 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -759.383860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.383860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.783860 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -192.531 Base-Backbone interact. energy: 1.695 local terms energy: -210.051456 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: -129.600 (S_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: 403 Temperature: 1.300000 Total energy: -715.809386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.809386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.409386 (E_RNA) where: Base-Base interactions energy: -402.416 where: short stacking energy: -160.572 Base-Backbone interact. energy: -1.344 local terms energy: -189.649970 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: -122.400 (S_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: 403 Temperature: 1.350000 Total energy: -724.897390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.897390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.897390 (E_RNA) where: Base-Base interactions energy: -391.098 where: short stacking energy: -169.956 Base-Backbone interact. energy: 0.234 local terms energy: -208.033763 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -41.004 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1054.340071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.340071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.740071 (E_RNA) where: Base-Base interactions energy: -639.854 where: short stacking energy: -266.799 Base-Backbone interact. energy: 0.340 local terms energy: -285.226541 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -63.791 flat angles P-C4'-P energy: -44.012 tors. eta vs tors. theta energy: -71.991 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1027.114535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.114535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.314535 (E_RNA) where: Base-Base interactions energy: -627.800 where: short stacking energy: -275.793 Base-Backbone interact. energy: -0.802 local terms energy: -288.712752 where: bonds (distance) C4'-P energy: -57.201 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -86.015 Dist. restrs. and SS energy: -109.800 (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: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -974.834543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.834543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.234543 (E_RNA) where: Base-Base interactions energy: -574.023 where: short stacking energy: -256.032 Base-Backbone interact. energy: 0.389 local terms energy: -271.600121 where: bonds (distance) C4'-P energy: -48.983 bonds (distance) P-C4' energy: -55.418 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -68.148 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -948.891273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.891273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.891273 (E_RNA) where: Base-Base interactions energy: -551.901 where: short stacking energy: -234.774 Base-Backbone interact. energy: -0.620 local terms energy: -270.370692 where: bonds (distance) C4'-P energy: -50.271 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -58.449 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -62.875 Dist. restrs. and SS energy: -126.000 (S_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: 404 Temperature: 1.100000 Total energy: -893.570079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.570079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.970079 (E_RNA) where: Base-Base interactions energy: -525.437 where: short stacking energy: -222.293 Base-Backbone interact. energy: 0.794 local terms energy: -239.327019 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -54.448 Dist. restrs. and SS energy: -129.600 (S_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: 404 Temperature: 1.150000 Total energy: -894.054504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.054504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.254504 (E_RNA) where: Base-Base interactions energy: -527.361 where: short stacking energy: -219.299 Base-Backbone interact. energy: -0.089 local terms energy: -238.804682 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -885.119828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.119828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.719828 (E_RNA) where: Base-Base interactions energy: -530.232 where: short stacking energy: -219.660 Base-Backbone interact. energy: -0.247 local terms energy: -232.240863 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -40.586 tors. eta vs tors. theta energy: -53.440 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -751.727848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.727848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.727848 (E_RNA) where: Base-Base interactions energy: -399.429 where: short stacking energy: -164.012 Base-Backbone interact. energy: -5.751 local terms energy: -220.547246 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -59.123 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: -126.000 (S_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: 404 Temperature: 1.300000 Total energy: -724.057901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.057901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.257901 (E_RNA) where: Base-Base interactions energy: -379.224 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.598 local terms energy: -216.435888 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -57.149 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -699.123300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.123300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.923300 (E_RNA) where: Base-Base interactions energy: -379.547 where: short stacking energy: -153.776 Base-Backbone interact. energy: 0.126 local terms energy: -195.502757 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1049.544158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.544158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.944158 (E_RNA) where: Base-Base interactions energy: -635.468 where: short stacking energy: -273.537 Base-Backbone interact. energy: -0.645 local terms energy: -283.830779 where: bonds (distance) C4'-P energy: -55.846 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -67.025 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -70.270 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1002.452600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.452600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.852600 (E_RNA) where: Base-Base interactions energy: -593.582 where: short stacking energy: -265.625 Base-Backbone interact. energy: -0.451 local terms energy: -278.819603 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -63.361 flat angles P-C4'-P energy: -42.622 tors. eta vs tors. theta energy: -73.405 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1009.470876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.470876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.070876 (E_RNA) where: Base-Base interactions energy: -610.897 where: short stacking energy: -272.205 Base-Backbone interact. energy: -0.208 local terms energy: -284.966297 where: bonds (distance) C4'-P energy: -56.338 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -60.301 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -80.224 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -954.111740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.111740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.511740 (E_RNA) where: Base-Base interactions energy: -561.680 where: short stacking energy: -246.734 Base-Backbone interact. energy: -1.159 local terms energy: -261.672665 where: bonds (distance) C4'-P energy: -52.564 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -65.961 Dist. restrs. and SS energy: -129.600 (S_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: 405 Temperature: 1.100000 Total energy: -913.888697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.888697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.088697 (E_RNA) where: Base-Base interactions energy: -518.436 where: short stacking energy: -223.736 Base-Backbone interact. energy: -0.992 local terms energy: -266.660269 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -59.426 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -64.081 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -900.514663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.514663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.114663 (E_RNA) where: Base-Base interactions energy: -539.038 where: short stacking energy: -224.626 Base-Backbone interact. energy: -0.256 local terms energy: -238.821244 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -44.675 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -59.490 Dist. restrs. and SS energy: -122.400 (S_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: 405 Temperature: 1.200000 Total energy: -869.196384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.196384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.196384 (E_RNA) where: Base-Base interactions energy: -513.590 where: short stacking energy: -216.244 Base-Backbone interact. energy: 1.943 local terms energy: -231.548951 where: bonds (distance) C4'-P energy: -50.671 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -735.183433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.183433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.183433 (E_RNA) where: Base-Base interactions energy: -400.244 where: short stacking energy: -159.110 Base-Backbone interact. energy: -0.853 local terms energy: -208.085992 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: -126.000 (S_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: 405 Temperature: 1.300000 Total energy: -718.544953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.544953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.544953 (E_RNA) where: Base-Base interactions energy: -379.628 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.234 local terms energy: -212.683192 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -52.906 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: -126.000 (S_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: 405 Temperature: 1.350000 Total energy: -718.060824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.060824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.260824 (E_RNA) where: Base-Base interactions energy: -397.115 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.956 local terms energy: -192.190328 where: bonds (distance) C4'-P energy: -50.082 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1036.708580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.708580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.108580 (E_RNA) where: Base-Base interactions energy: -630.901 where: short stacking energy: -272.379 Base-Backbone interact. energy: -0.877 local terms energy: -275.330518 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -63.011 flat angles P-C4'-P energy: -43.499 tors. eta vs tors. theta energy: -66.546 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1027.242907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.242907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.242907 (E_RNA) where: Base-Base interactions energy: -617.560 where: short stacking energy: -286.985 Base-Backbone interact. energy: 0.186 local terms energy: -283.869503 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -58.648 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -41.654 tors. eta vs tors. theta energy: -80.147 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -993.020948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.020948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.020948 (E_RNA) where: Base-Base interactions energy: -613.691 where: short stacking energy: -266.609 Base-Backbone interact. energy: -0.143 local terms energy: -271.187351 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -56.520 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -74.365 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -947.196276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.196276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.596276 (E_RNA) where: Base-Base interactions energy: -553.751 where: short stacking energy: -230.564 Base-Backbone interact. energy: -0.200 local terms energy: -263.644444 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -55.030 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -64.570 Dist. restrs. and SS energy: -129.600 (S_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: 406 Temperature: 1.100000 Total energy: -911.907900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.907900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.107900 (E_RNA) where: Base-Base interactions energy: -528.547 where: short stacking energy: -227.887 Base-Backbone interact. energy: -0.128 local terms energy: -264.432461 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -67.941 Dist. restrs. and SS energy: -118.800 (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: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -876.150507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.150507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.150507 (E_RNA) where: Base-Base interactions energy: -509.831 where: short stacking energy: -216.291 Base-Backbone interact. energy: -2.191 local terms energy: -238.128903 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -52.184 flat angles C4'-P-C4' energy: -55.844 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -58.665 Dist. restrs. and SS energy: -126.000 (S_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: 406 Temperature: 1.200000 Total energy: -884.903449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.903449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.103449 (E_RNA) where: Base-Base interactions energy: -520.737 where: short stacking energy: -201.299 Base-Backbone interact. energy: -1.380 local terms energy: -234.986772 where: bonds (distance) C4'-P energy: -44.114 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -60.076 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -772.084628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.084628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.084628 (E_RNA) where: Base-Base interactions energy: -427.455 where: short stacking energy: -173.404 Base-Backbone interact. energy: 2.091 local terms energy: -220.720756 where: bonds (distance) C4'-P energy: -53.009 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: -126.000 (S_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: 406 Temperature: 1.300000 Total energy: -713.012919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.012919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.012919 (E_RNA) where: Base-Base interactions energy: -401.105 where: short stacking energy: -169.448 Base-Backbone interact. energy: -1.781 local terms energy: -184.126099 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: -126.000 (S_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: 406 Temperature: 1.350000 Total energy: -724.238479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.238479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.638479 (E_RNA) where: Base-Base interactions energy: -406.053 where: short stacking energy: -165.370 Base-Backbone interact. energy: -1.208 local terms energy: -187.378022 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -29.643 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1051.416013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.416013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.816013 (E_RNA) where: Base-Base interactions energy: -635.097 where: short stacking energy: -274.905 Base-Backbone interact. energy: -1.899 local terms energy: -284.820121 where: bonds (distance) C4'-P energy: -56.621 bonds (distance) P-C4' energy: -59.079 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -73.828 Dist. restrs. and SS energy: -129.600 (S_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: 407 Temperature: 0.950000 Total energy: -1024.344665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.344665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.544665 (E_RNA) where: Base-Base interactions energy: -621.670 where: short stacking energy: -271.474 Base-Backbone interact. energy: -2.271 local terms energy: -290.603643 where: bonds (distance) C4'-P energy: -51.667 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -80.194 Dist. restrs. and SS energy: -109.800 (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: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1004.751838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.751838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.951838 (E_RNA) where: Base-Base interactions energy: -598.947 where: short stacking energy: -266.757 Base-Backbone interact. energy: -0.431 local terms energy: -277.573898 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -57.345 flat angles C4'-P-C4' energy: -57.507 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -78.694 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -974.279610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.279610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.279610 (E_RNA) where: Base-Base interactions energy: -575.917 where: short stacking energy: -247.410 Base-Backbone interact. energy: -0.854 local terms energy: -271.509239 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -58.496 flat angles P-C4'-P energy: -45.594 tors. eta vs tors. theta energy: -72.543 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -923.789036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.789036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.389036 (E_RNA) where: Base-Base interactions energy: -544.180 where: short stacking energy: -231.183 Base-Backbone interact. energy: -0.047 local terms energy: -257.162123 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -64.744 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -55.738 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. 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: -888.426644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.426644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.626644 (E_RNA) where: Base-Base interactions energy: -518.894 where: short stacking energy: -216.679 Base-Backbone interact. energy: -0.588 local terms energy: -241.144505 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -48.880 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -52.556 Dist. restrs. and SS energy: -127.800 (S_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: 407 Temperature: 1.200000 Total energy: -892.168749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.168749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.368749 (E_RNA) where: Base-Base interactions energy: -522.582 where: short stacking energy: -230.622 Base-Backbone interact. energy: -2.306 local terms energy: -239.480742 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -764.694426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.694426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.894426 (E_RNA) where: Base-Base interactions energy: -422.038 where: short stacking energy: -161.844 Base-Backbone interact. energy: -2.705 local terms energy: -212.151351 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -704.150334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.150334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.150334 (E_RNA) where: Base-Base interactions energy: -372.196 where: short stacking energy: -160.189 Base-Backbone interact. energy: 4.236 local terms energy: -210.189834 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -47.822 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: -126.000 (S_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: 407 Temperature: 1.350000 Total energy: -715.153278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.153278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.353278 (E_RNA) where: Base-Base interactions energy: -380.931 where: short stacking energy: -142.407 Base-Backbone interact. energy: 0.661 local terms energy: -207.083611 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1045.657715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.657715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.057715 (E_RNA) where: Base-Base interactions energy: -630.554 where: short stacking energy: -262.741 Base-Backbone interact. energy: 0.158 local terms energy: -285.661928 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -60.629 flat angles C4'-P-C4' energy: -64.118 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -69.625 Dist. restrs. and SS energy: -129.600 (S_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: 408 Temperature: 0.950000 Total energy: -1006.815821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.815821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.415821 (E_RNA) where: Base-Base interactions energy: -610.571 where: short stacking energy: -265.968 Base-Backbone interact. energy: -0.605 local terms energy: -282.239895 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -66.626 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -80.330 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -972.837769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.837769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.037769 (E_RNA) where: Base-Base interactions energy: -567.238 where: short stacking energy: -244.507 Base-Backbone interact. energy: 0.386 local terms energy: -278.186641 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -43.971 tors. eta vs tors. theta energy: -67.148 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -967.655710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.655710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.055710 (E_RNA) where: Base-Base interactions energy: -561.136 where: short stacking energy: -261.656 Base-Backbone interact. energy: -0.611 local terms energy: -276.308435 where: bonds (distance) C4'-P energy: -50.804 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -77.591 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -914.095792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.095792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.695792 (E_RNA) where: Base-Base interactions energy: -533.035 where: short stacking energy: -218.774 Base-Backbone interact. energy: 2.968 local terms energy: -261.628995 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -60.510 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -62.994 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -896.645168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.645168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.845168 (E_RNA) where: Base-Base interactions energy: -516.497 where: short stacking energy: -215.817 Base-Backbone interact. energy: -0.934 local terms energy: -251.414064 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -59.230 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -60.004 Dist. restrs. and SS energy: -127.800 (S_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: 408 Temperature: 1.200000 Total energy: -874.164064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.164064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.364064 (E_RNA) where: Base-Base interactions energy: -516.040 where: short stacking energy: -202.981 Base-Backbone interact. energy: -1.540 local terms energy: -228.784619 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -56.694 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -764.066750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.066750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.066750 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -179.999 Base-Backbone interact. energy: -1.405 local terms energy: -213.542029 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -46.499 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: -117.000 (S_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: 408 Temperature: 1.300000 Total energy: -729.800049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.800049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.800049 (E_RNA) where: Base-Base interactions energy: -374.901 where: short stacking energy: -156.525 Base-Backbone interact. energy: -1.397 local terms energy: -227.501668 where: bonds (distance) C4'-P energy: -50.725 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: -126.000 (S_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: -688.382919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.382919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.982919 (E_RNA) where: Base-Base interactions energy: -375.633 where: short stacking energy: -145.567 Base-Backbone interact. energy: -1.117 local terms energy: -189.232445 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1074.158765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.158765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.558765 (E_RNA) where: Base-Base interactions energy: -651.357 where: short stacking energy: -275.806 Base-Backbone interact. energy: -0.134 local terms energy: -293.068410 where: bonds (distance) C4'-P energy: -57.495 bonds (distance) P-C4' energy: -54.689 flat angles C4'-P-C4' energy: -65.548 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -77.104 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1011.923060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.923060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.323060 (E_RNA) where: Base-Base interactions energy: -586.979 where: short stacking energy: -272.158 Base-Backbone interact. energy: 3.548 local terms energy: -298.891801 where: bonds (distance) C4'-P energy: -57.791 bonds (distance) P-C4' energy: -53.967 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -48.907 tors. eta vs tors. theta energy: -74.354 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -994.954097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.954097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.154097 (E_RNA) where: Base-Base interactions energy: -606.765 where: short stacking energy: -272.983 Base-Backbone interact. energy: -0.495 local terms energy: -277.893495 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -60.656 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -81.833 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -944.855279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.855279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.055279 (E_RNA) where: Base-Base interactions energy: -561.913 where: short stacking energy: -241.827 Base-Backbone interact. energy: -1.039 local terms energy: -254.103268 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -54.135 flat angles C4'-P-C4' energy: -56.465 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -54.619 Dist. restrs. and SS energy: -127.800 (S_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: 409 Temperature: 1.100000 Total energy: -917.295448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.295448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.895448 (E_RNA) where: Base-Base interactions energy: -534.930 where: short stacking energy: -234.451 Base-Backbone interact. energy: -0.594 local terms energy: -259.371182 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -61.859 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -64.681 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -871.377941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.377941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.177941 (E_RNA) where: Base-Base interactions energy: -508.325 where: short stacking energy: -222.527 Base-Backbone interact. energy: -0.940 local terms energy: -237.913690 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -57.684 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -870.080438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.080438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.480438 (E_RNA) where: Base-Base interactions energy: -502.391 where: short stacking energy: -218.742 Base-Backbone interact. energy: -0.620 local terms energy: -237.470081 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -60.942 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -763.088187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.088187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.288187 (E_RNA) where: Base-Base interactions energy: -410.618 where: short stacking energy: -180.000 Base-Backbone interact. energy: -0.199 local terms energy: -224.471179 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -744.156436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.156436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.556436 (E_RNA) where: Base-Base interactions energy: -409.930 where: short stacking energy: -166.071 Base-Backbone interact. energy: 1.212 local terms energy: -214.838478 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -56.635 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: -120.600 (S_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: -697.134705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.134705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.334705 (E_RNA) where: Base-Base interactions energy: -385.239 where: short stacking energy: -144.914 Base-Backbone interact. energy: -2.656 local terms energy: -181.439470 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -1048.911235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.911235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.111235 (E_RNA) where: Base-Base interactions energy: -627.142 where: short stacking energy: -262.166 Base-Backbone interact. energy: -1.091 local terms energy: -292.878084 where: bonds (distance) C4'-P energy: -53.415 bonds (distance) P-C4' energy: -58.899 flat angles C4'-P-C4' energy: -59.696 flat angles P-C4'-P energy: -45.257 tors. eta vs tors. theta energy: -75.611 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -978.751530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.751530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.151530 (E_RNA) where: Base-Base interactions energy: -562.002 where: short stacking energy: -246.106 Base-Backbone interact. energy: -0.403 local terms energy: -286.746746 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -60.317 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -41.014 tors. eta vs tors. theta energy: -75.417 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -996.456238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.456238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.856238 (E_RNA) where: Base-Base interactions energy: -605.465 where: short stacking energy: -258.406 Base-Backbone interact. energy: -0.105 local terms energy: -279.286150 where: bonds (distance) C4'-P energy: -56.440 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -60.159 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -77.335 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. 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: -936.290704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.290704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.490704 (E_RNA) where: Base-Base interactions energy: -551.325 where: short stacking energy: -234.297 Base-Backbone interact. energy: -1.284 local terms energy: -255.881673 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -55.696 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: -127.800 (S_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: 410 Temperature: 1.100000 Total energy: -905.940600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.940600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.540600 (E_RNA) where: Base-Base interactions energy: -535.787 where: short stacking energy: -224.605 Base-Backbone interact. energy: 2.659 local terms energy: -250.412660 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -57.648 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -66.710 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -894.562564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.562564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.162564 (E_RNA) where: Base-Base interactions energy: -537.334 where: short stacking energy: -233.715 Base-Backbone interact. energy: -1.931 local terms energy: -232.897974 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -63.246 Dist. restrs. and SS energy: -122.400 (S_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: 410 Temperature: 1.200000 Total energy: -854.862489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.862489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.462489 (E_RNA) where: Base-Base interactions energy: -483.762 where: short stacking energy: -197.875 Base-Backbone interact. energy: -0.099 local terms energy: -248.600605 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -39.829 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: -122.400 (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: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -752.349903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.349903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.749903 (E_RNA) where: Base-Base interactions energy: -425.576 where: short stacking energy: -182.536 Base-Backbone interact. energy: 3.895 local terms energy: -201.069202 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -723.318678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.318678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.318678 (E_RNA) where: Base-Base interactions energy: -391.018 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.086 local terms energy: -206.214374 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: -126.000 (S_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: 410 Temperature: 1.350000 Total energy: -689.179464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.179464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.579464 (E_RNA) where: Base-Base interactions energy: -403.502 where: short stacking energy: -168.922 Base-Backbone interact. energy: 0.198 local terms energy: -165.276075 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -27.516 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1042.842399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.842399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.042399 (E_RNA) where: Base-Base interactions energy: -635.477 where: short stacking energy: -273.366 Base-Backbone interact. energy: 3.997 local terms energy: -283.562114 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -77.877 Dist. restrs. and SS energy: -127.800 (S_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: 411 Temperature: 0.950000 Total energy: -1017.941530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.941530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.141530 (E_RNA) where: Base-Base interactions energy: -614.346 where: short stacking energy: -251.420 Base-Backbone interact. energy: -0.326 local terms energy: -293.469075 where: bonds (distance) C4'-P energy: -59.862 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -42.430 tors. eta vs tors. theta energy: -84.171 Dist. restrs. and SS energy: -109.800 (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: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -971.493193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.493193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.893193 (E_RNA) where: Base-Base interactions energy: -571.246 where: short stacking energy: -232.001 Base-Backbone interact. energy: -1.177 local terms energy: -269.470547 where: bonds (distance) C4'-P energy: -54.664 bonds (distance) P-C4' energy: -53.265 flat angles C4'-P-C4' energy: -58.562 flat angles P-C4'-P energy: -38.541 tors. eta vs tors. theta energy: -64.438 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -943.396930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.396930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.396930 (E_RNA) where: Base-Base interactions energy: -557.489 where: short stacking energy: -233.772 Base-Backbone interact. energy: -0.474 local terms energy: -259.434871 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -57.693 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -63.538 Dist. restrs. and SS energy: -126.000 (S_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: 411 Temperature: 1.100000 Total energy: -914.490319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.490319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.690319 (E_RNA) where: Base-Base interactions energy: -548.489 where: short stacking energy: -233.850 Base-Backbone interact. energy: 0.135 local terms energy: -238.337212 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -50.617 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -918.530430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.530430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.930430 (E_RNA) where: Base-Base interactions energy: -557.437 where: short stacking energy: -233.619 Base-Backbone interact. energy: -1.614 local terms energy: -238.878829 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -38.136 tors. eta vs tors. theta energy: -62.364 Dist. restrs. and SS energy: -120.600 (S_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: 411 Temperature: 1.200000 Total energy: -873.283435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.283435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.683435 (E_RNA) where: Base-Base interactions energy: -517.855 where: short stacking energy: -224.321 Base-Backbone interact. energy: -0.229 local terms energy: -234.599419 where: bonds (distance) C4'-P energy: -49.705 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -68.655 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -767.036726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.036726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.036726 (E_RNA) where: Base-Base interactions energy: -440.094 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.912 local terms energy: -200.030373 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: -126.000 (S_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: 411 Temperature: 1.300000 Total energy: -735.307962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.307962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.707962 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.421 local terms energy: -189.904468 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -55.243 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: -129.600 (S_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: 411 Temperature: 1.350000 Total energy: -726.040605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.040605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.640605 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -173.449 Base-Backbone interact. energy: 2.635 local terms energy: -202.099548 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: -122.400 (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: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1046.292525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.292525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.492525 (E_RNA) where: Base-Base interactions energy: -643.267 where: short stacking energy: -286.978 Base-Backbone interact. energy: -0.338 local terms energy: -292.886865 where: bonds (distance) C4'-P energy: -58.927 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -80.711 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1040.605727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.605727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.005727 (E_RNA) where: Base-Base interactions energy: -614.813 where: short stacking energy: -259.612 Base-Backbone interact. energy: -0.844 local terms energy: -295.348146 where: bonds (distance) C4'-P energy: -58.953 bonds (distance) P-C4' energy: -59.339 flat angles C4'-P-C4' energy: -64.205 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -74.887 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -956.790928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.790928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.190928 (E_RNA) where: Base-Base interactions energy: -560.128 where: short stacking energy: -248.290 Base-Backbone interact. energy: -0.380 local terms energy: -266.682916 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -55.251 flat angles C4'-P-C4' energy: -57.715 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -69.280 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -963.827891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.827891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.827891 (E_RNA) where: Base-Base interactions energy: -560.939 where: short stacking energy: -248.297 Base-Backbone interact. energy: -0.146 local terms energy: -276.743425 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -61.780 flat angles P-C4'-P energy: -40.272 tors. eta vs tors. theta energy: -66.536 Dist. restrs. and SS energy: -126.000 (S_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: 412 Temperature: 1.100000 Total energy: -937.100314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.100314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.500314 (E_RNA) where: Base-Base interactions energy: -562.625 where: short stacking energy: -242.097 Base-Backbone interact. energy: -1.345 local terms energy: -252.530108 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -65.207 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -889.945303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.945303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.145303 (E_RNA) where: Base-Base interactions energy: -511.550 where: short stacking energy: -209.815 Base-Backbone interact. energy: -1.415 local terms energy: -249.180337 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -59.065 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -57.179 Dist. restrs. and SS energy: -127.800 (S_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: 412 Temperature: 1.200000 Total energy: -857.985550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.985550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.185550 (E_RNA) where: Base-Base interactions energy: -519.309 where: short stacking energy: -212.804 Base-Backbone interact. energy: 4.950 local terms energy: -224.826525 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -768.298099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.298099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.498099 (E_RNA) where: Base-Base interactions energy: -439.427 where: short stacking energy: -195.457 Base-Backbone interact. energy: -0.988 local terms energy: -200.083577 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: -127.800 (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: 412 Temperature: 1.300000 Total energy: -763.833438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.833438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.033438 (E_RNA) where: Base-Base interactions energy: -434.787 where: short stacking energy: -187.987 Base-Backbone interact. energy: -0.417 local terms energy: -200.830302 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -49.019 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -719.748283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.748283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.148283 (E_RNA) where: Base-Base interactions energy: -397.150 where: short stacking energy: -161.332 Base-Backbone interact. energy: 0.086 local terms energy: -193.083983 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -40.882 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: -129.600 (S_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: 413 Temperature: 0.900000 Total energy: -1026.434403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.434403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.834403 (E_RNA) where: Base-Base interactions energy: -635.503 where: short stacking energy: -260.369 Base-Backbone interact. energy: -0.525 local terms energy: -278.805760 where: bonds (distance) C4'-P energy: -58.076 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -64.282 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -75.613 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1025.892102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.892102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.292102 (E_RNA) where: Base-Base interactions energy: -610.267 where: short stacking energy: -244.784 Base-Backbone interact. energy: -1.806 local terms energy: -284.219704 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -56.759 flat angles C4'-P-C4' energy: -64.127 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -69.747 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -955.587016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.587016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.987016 (E_RNA) where: Base-Base interactions energy: -566.757 where: short stacking energy: -237.796 Base-Backbone interact. energy: 0.850 local terms energy: -260.079700 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -44.355 tors. eta vs tors. theta energy: -65.080 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -944.060829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.060829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.460829 (E_RNA) where: Base-Base interactions energy: -553.351 where: short stacking energy: -243.022 Base-Backbone interact. energy: -0.809 local terms energy: -260.300448 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -58.339 Dist. restrs. and SS energy: -129.600 (S_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: 413 Temperature: 1.100000 Total energy: -917.003889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.003889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.803889 (E_RNA) where: Base-Base interactions energy: -539.007 where: short stacking energy: -223.028 Base-Backbone interact. energy: -0.331 local terms energy: -253.465981 where: bonds (distance) C4'-P energy: -53.693 bonds (distance) P-C4' energy: -53.728 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -58.058 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -899.426899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.426899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.626899 (E_RNA) where: Base-Base interactions energy: -542.602 where: short stacking energy: -216.537 Base-Backbone interact. energy: -1.276 local terms energy: -227.749730 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -56.742 Dist. restrs. and SS energy: -127.800 (S_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: 413 Temperature: 1.200000 Total energy: -868.009124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.009124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.609124 (E_RNA) where: Base-Base interactions energy: -500.113 where: short stacking energy: -214.799 Base-Backbone interact. energy: -0.753 local terms energy: -244.743106 where: bonds (distance) C4'-P energy: -54.942 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -64.434 Dist. restrs. and SS energy: -122.400 (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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -772.048319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.048319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.248319 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -185.616 Base-Backbone interact. energy: -0.290 local terms energy: -218.597458 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -33.790 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -735.643794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.643794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.843794 (E_RNA) where: Base-Base interactions energy: -428.239 where: short stacking energy: -174.245 Base-Backbone interact. energy: -0.846 local terms energy: -178.759069 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -722.434895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.434895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.634895 (E_RNA) where: Base-Base interactions energy: -406.370 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.517 local terms energy: -187.748665 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -50.614 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1032.486290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.486290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.886290 (E_RNA) where: Base-Base interactions energy: -612.692 where: short stacking energy: -258.835 Base-Backbone interact. energy: 0.354 local terms energy: -290.548195 where: bonds (distance) C4'-P energy: -62.161 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -59.413 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -78.278 Dist. restrs. and SS energy: -129.600 (S_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: 414 Temperature: 0.950000 Total energy: -1032.061091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.061091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.661091 (E_RNA) where: Base-Base interactions energy: -612.009 where: short stacking energy: -269.831 Base-Backbone interact. energy: -1.279 local terms energy: -305.372888 where: bonds (distance) C4'-P energy: -56.147 bonds (distance) P-C4' energy: -63.711 flat angles C4'-P-C4' energy: -58.684 flat angles P-C4'-P energy: -42.874 tors. eta vs tors. theta energy: -83.958 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -960.485474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.485474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.485474 (E_RNA) where: Base-Base interactions energy: -567.813 where: short stacking energy: -241.586 Base-Backbone interact. energy: -0.334 local terms energy: -266.339266 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -53.577 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -65.976 Dist. restrs. and SS energy: -126.000 (S_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: 414 Temperature: 1.050000 Total energy: -955.280913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.280913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.480913 (E_RNA) where: Base-Base interactions energy: -555.767 where: short stacking energy: -250.377 Base-Backbone interact. energy: -0.738 local terms energy: -270.976729 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -60.218 flat angles P-C4'-P energy: -39.070 tors. eta vs tors. theta energy: -71.341 Dist. restrs. and SS energy: -127.800 (S_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: 414 Temperature: 1.100000 Total energy: -923.019915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.019915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.019915 (E_RNA) where: Base-Base interactions energy: -539.651 where: short stacking energy: -228.438 Base-Backbone interact. energy: -0.125 local terms energy: -257.243731 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -58.532 flat angles C4'-P-C4' energy: -59.199 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -65.384 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -886.500328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.500328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.500328 (E_RNA) where: Base-Base interactions energy: -521.055 where: short stacking energy: -217.383 Base-Backbone interact. energy: 0.069 local terms energy: -239.514360 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -53.117 Dist. restrs. and SS energy: -126.000 (S_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: 414 Temperature: 1.200000 Total energy: -874.298780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.298780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.698780 (E_RNA) where: Base-Base interactions energy: -502.985 where: short stacking energy: -210.562 Base-Backbone interact. energy: -1.241 local terms energy: -249.472968 where: bonds (distance) C4'-P energy: -43.504 bonds (distance) P-C4' energy: -59.573 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -57.671 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -781.423787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.423787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.423787 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -180.854 Base-Backbone interact. energy: -2.426 local terms energy: -214.778257 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: -126.000 (S_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: 414 Temperature: 1.300000 Total energy: -749.900668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.900668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.700668 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -179.315 Base-Backbone interact. energy: 0.066 local terms energy: -207.935496 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -721.815898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.815898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.815898 (E_RNA) where: Base-Base interactions energy: -407.705 where: short stacking energy: -158.695 Base-Backbone interact. energy: 3.738 local terms energy: -191.848774 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1041.494729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.494729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.494729 (E_RNA) where: Base-Base interactions energy: -633.228 where: short stacking energy: -272.639 Base-Backbone interact. energy: -0.412 local terms energy: -281.854666 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -61.841 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -79.305 Dist. restrs. and SS energy: -126.000 (S_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: 415 Temperature: 0.950000 Total energy: -1020.379903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.379903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.979903 (E_RNA) where: Base-Base interactions energy: -622.034 where: short stacking energy: -273.294 Base-Backbone interact. energy: -0.889 local terms energy: -284.057648 where: bonds (distance) C4'-P energy: -55.296 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -78.126 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -945.703904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.703904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.103904 (E_RNA) where: Base-Base interactions energy: -550.189 where: short stacking energy: -232.777 Base-Backbone interact. energy: 1.272 local terms energy: -267.186599 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -41.719 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: -129.600 (S_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: 415 Temperature: 1.050000 Total energy: -959.247984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.247984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.447984 (E_RNA) where: Base-Base interactions energy: -560.635 where: short stacking energy: -232.179 Base-Backbone interact. energy: -0.445 local terms energy: -270.368396 where: bonds (distance) C4'-P energy: -55.065 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -59.406 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -64.036 Dist. restrs. and SS energy: -127.800 (S_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: 415 Temperature: 1.100000 Total energy: -921.972926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.972926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.172926 (E_RNA) where: Base-Base interactions energy: -547.207 where: short stacking energy: -240.070 Base-Backbone interact. energy: -0.839 local terms energy: -246.127148 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -69.271 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -899.964278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.964278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.764278 (E_RNA) where: Base-Base interactions energy: -535.420 where: short stacking energy: -231.344 Base-Backbone interact. energy: -2.366 local terms energy: -237.977474 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -59.136 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -864.071616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.071616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.471616 (E_RNA) where: Base-Base interactions energy: -496.334 where: short stacking energy: -218.962 Base-Backbone interact. energy: 1.162 local terms energy: -239.299552 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -53.061 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -765.730412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.730412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.930412 (E_RNA) where: Base-Base interactions energy: -415.178 where: short stacking energy: -179.908 Base-Backbone interact. energy: -0.359 local terms energy: -222.393431 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: -127.800 (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: 415 Temperature: 1.300000 Total energy: -738.386935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.386935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.586935 (E_RNA) where: Base-Base interactions energy: -407.342 where: short stacking energy: -161.489 Base-Backbone interact. energy: 1.426 local terms energy: -204.670235 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -727.917196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.917196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.117196 (E_RNA) where: Base-Base interactions energy: -393.310 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.272 local terms energy: -206.535125 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -51.785 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -42.143 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1054.721261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.721261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.921261 (E_RNA) where: Base-Base interactions energy: -624.067 where: short stacking energy: -257.391 Base-Backbone interact. energy: -1.088 local terms energy: -301.766776 where: bonds (distance) C4'-P energy: -61.691 bonds (distance) P-C4' energy: -55.920 flat angles C4'-P-C4' energy: -63.780 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -74.638 Dist. restrs. and SS energy: -127.800 (S_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: 416 Temperature: 0.950000 Total energy: -1036.994396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.994396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.194396 (E_RNA) where: Base-Base interactions energy: -628.691 where: short stacking energy: -274.531 Base-Backbone interact. energy: -0.202 local terms energy: -298.301272 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -63.762 flat angles P-C4'-P energy: -45.022 tors. eta vs tors. theta energy: -85.111 Dist. restrs. and SS energy: -109.800 (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: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -972.133132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.133132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.133132 (E_RNA) where: Base-Base interactions energy: -560.902 where: short stacking energy: -238.651 Base-Backbone interact. energy: -0.268 local terms energy: -284.963284 where: bonds (distance) C4'-P energy: -59.538 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -71.429 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -937.125171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.125171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.525171 (E_RNA) where: Base-Base interactions energy: -560.903 where: short stacking energy: -242.319 Base-Backbone interact. energy: 3.447 local terms energy: -250.069335 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -56.614 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -64.541 Dist. restrs. and SS energy: -129.600 (S_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: 416 Temperature: 1.100000 Total energy: -910.508067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.508067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.908067 (E_RNA) where: Base-Base interactions energy: -539.023 where: short stacking energy: -232.948 Base-Backbone interact. energy: -0.660 local terms energy: -250.225861 where: bonds (distance) C4'-P energy: -49.877 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -56.788 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -57.178 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -893.616843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.616843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.016843 (E_RNA) where: Base-Base interactions energy: -510.802 where: short stacking energy: -216.424 Base-Backbone interact. energy: -0.855 local terms energy: -252.360140 where: bonds (distance) C4'-P energy: -53.432 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -52.680 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -859.998201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.998201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.998201 (E_RNA) where: Base-Base interactions energy: -492.101 where: short stacking energy: -205.964 Base-Backbone interact. energy: -0.115 local terms energy: -241.781602 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -56.214 flat angles C4'-P-C4' energy: -56.830 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -54.344 Dist. restrs. and SS energy: -126.000 (S_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: 416 Temperature: 1.250000 Total energy: -754.278061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.278061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.278061 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -173.150 Base-Backbone interact. energy: -1.228 local terms energy: -211.018677 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -35.218 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: -126.000 (S_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: 416 Temperature: 1.300000 Total energy: -749.925338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.925338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.925338 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.860 local terms energy: -202.088004 where: bonds (distance) C4'-P energy: -53.135 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -29.300 Dist. restrs. and SS energy: -126.000 (S_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: 416 Temperature: 1.350000 Total energy: -707.195459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.195459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.195459 (E_RNA) where: Base-Base interactions energy: -389.730 where: short stacking energy: -157.872 Base-Backbone interact. energy: 0.450 local terms energy: -191.915512 where: bonds (distance) C4'-P energy: -47.968 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1048.220878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.220878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.620878 (E_RNA) where: Base-Base interactions energy: -635.059 where: short stacking energy: -270.372 Base-Backbone interact. energy: -1.992 local terms energy: -281.570613 where: bonds (distance) C4'-P energy: -52.977 bonds (distance) P-C4' energy: -56.630 flat angles C4'-P-C4' energy: -62.267 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -73.715 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -996.508366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.508366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.908366 (E_RNA) where: Base-Base interactions energy: -586.004 where: short stacking energy: -247.987 Base-Backbone interact. energy: 1.102 local terms energy: -282.006365 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -57.046 flat angles C4'-P-C4' energy: -61.285 flat angles P-C4'-P energy: -44.016 tors. eta vs tors. theta energy: -69.768 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1013.437550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.437550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.837550 (E_RNA) where: Base-Base interactions energy: -614.656 where: short stacking energy: -278.522 Base-Backbone interact. energy: -0.905 local terms energy: -286.276431 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -58.882 flat angles C4'-P-C4' energy: -63.667 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -78.463 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -936.971152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.971152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.371152 (E_RNA) where: Base-Base interactions energy: -556.393 where: short stacking energy: -236.350 Base-Backbone interact. energy: -0.898 local terms energy: -250.080623 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -57.478 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: -129.600 (S_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: 417 Temperature: 1.100000 Total energy: -881.499202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.499202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.899202 (E_RNA) where: Base-Base interactions energy: -514.716 where: short stacking energy: -224.261 Base-Backbone interact. energy: -0.509 local terms energy: -245.673372 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -60.590 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -57.573 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -890.330277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.330277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.730277 (E_RNA) where: Base-Base interactions energy: -527.292 where: short stacking energy: -215.436 Base-Backbone interact. energy: -0.618 local terms energy: -232.820573 where: bonds (distance) C4'-P energy: -52.822 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -36.361 tors. eta vs tors. theta energy: -63.439 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -883.792307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.792307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.592307 (E_RNA) where: Base-Base interactions energy: -515.039 where: short stacking energy: -211.586 Base-Backbone interact. energy: -0.846 local terms energy: -243.707479 where: bonds (distance) C4'-P energy: -59.649 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -53.871 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -755.035395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.035395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.435395 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -170.798 Base-Backbone interact. energy: 0.497 local terms energy: -212.367416 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -733.968833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.968833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.968833 (E_RNA) where: Base-Base interactions energy: -405.667 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.188 local terms energy: -202.114254 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -50.702 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: -126.000 (S_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: 417 Temperature: 1.350000 Total energy: -720.674379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.674379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.074379 (E_RNA) where: Base-Base interactions energy: -383.941 where: short stacking energy: -162.207 Base-Backbone interact. energy: 0.003 local terms energy: -207.135921 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -45.498 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1042.886469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.886469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.086469 (E_RNA) where: Base-Base interactions energy: -618.804 where: short stacking energy: -267.846 Base-Backbone interact. energy: -1.235 local terms energy: -295.047247 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -60.965 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -46.838 tors. eta vs tors. theta energy: -72.410 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1017.261987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.261987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.661987 (E_RNA) where: Base-Base interactions energy: -599.289 where: short stacking energy: -270.680 Base-Backbone interact. energy: -0.511 local terms energy: -287.861939 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -56.726 flat angles C4'-P-C4' energy: -64.935 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -76.315 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -994.491174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.491174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.691174 (E_RNA) where: Base-Base interactions energy: -610.459 where: short stacking energy: -264.285 Base-Backbone interact. energy: -0.459 local terms energy: -273.773072 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -40.141 tors. eta vs tors. theta energy: -82.467 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -955.223063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.223063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.023063 (E_RNA) where: Base-Base interactions energy: -562.812 where: short stacking energy: -246.437 Base-Backbone interact. energy: -0.927 local terms energy: -267.284466 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -59.963 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -63.936 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -907.993366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.993366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.993366 (E_RNA) where: Base-Base interactions energy: -540.364 where: short stacking energy: -225.042 Base-Backbone interact. energy: -0.625 local terms energy: -241.004441 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -55.181 Dist. restrs. and SS energy: -126.000 (S_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: 418 Temperature: 1.150000 Total energy: -873.046250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.046250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.646250 (E_RNA) where: Base-Base interactions energy: -526.030 where: short stacking energy: -215.577 Base-Backbone interact. energy: -0.498 local terms energy: -224.118141 where: bonds (distance) C4'-P energy: -52.661 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -52.610 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -883.702006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.702006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.102006 (E_RNA) where: Base-Base interactions energy: -536.738 where: short stacking energy: -238.488 Base-Backbone interact. energy: -0.551 local terms energy: -216.812437 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -763.570853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.570853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.770853 (E_RNA) where: Base-Base interactions energy: -428.739 where: short stacking energy: -175.924 Base-Backbone interact. energy: -1.598 local terms energy: -205.434710 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -33.107 Dist. restrs. and SS energy: -127.800 (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: 418 Temperature: 1.300000 Total energy: -769.003580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.003580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.203580 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -176.367 Base-Backbone interact. energy: 0.467 local terms energy: -202.140526 where: bonds (distance) C4'-P energy: -53.044 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -744.132818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.132818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.732818 (E_RNA) where: Base-Base interactions energy: -408.033 where: short stacking energy: -169.577 Base-Backbone interact. energy: -1.073 local terms energy: -212.626345 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: -122.400 (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: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1052.420524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.420524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.820524 (E_RNA) where: Base-Base interactions energy: -645.064 where: short stacking energy: -262.290 Base-Backbone interact. energy: -2.354 local terms energy: -275.402359 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -61.961 flat angles P-C4'-P energy: -39.991 tors. eta vs tors. theta energy: -67.717 Dist. restrs. and SS energy: -129.600 (S_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: 419 Temperature: 0.950000 Total energy: -1005.935364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.935364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.135364 (E_RNA) where: Base-Base interactions energy: -601.530 where: short stacking energy: -270.244 Base-Backbone interact. energy: -0.280 local terms energy: -294.325437 where: bonds (distance) C4'-P energy: -57.639 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -61.362 flat angles P-C4'-P energy: -44.606 tors. eta vs tors. theta energy: -77.874 Dist. restrs. and SS energy: -109.800 (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: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -979.187393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.187393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.587393 (E_RNA) where: Base-Base interactions energy: -570.189 where: short stacking energy: -259.745 Base-Backbone interact. energy: -1.323 local terms energy: -278.074558 where: bonds (distance) C4'-P energy: -59.343 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -43.396 tors. eta vs tors. theta energy: -76.221 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -933.953794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.953794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.753794 (E_RNA) where: Base-Base interactions energy: -569.802 where: short stacking energy: -250.273 Base-Backbone interact. energy: -0.894 local terms energy: -239.057853 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -38.849 tors. eta vs tors. theta energy: -64.385 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -918.810911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.810911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.010911 (E_RNA) where: Base-Base interactions energy: -538.467 where: short stacking energy: -222.421 Base-Backbone interact. energy: -1.441 local terms energy: -251.103084 where: bonds (distance) C4'-P energy: -54.763 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -59.984 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -911.459793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.459793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.659793 (E_RNA) where: Base-Base interactions energy: -541.634 where: short stacking energy: -224.579 Base-Backbone interact. energy: -0.521 local terms energy: -241.503895 where: bonds (distance) C4'-P energy: -50.986 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -56.808 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: -127.800 (S_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: 419 Temperature: 1.200000 Total energy: -866.083621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.083621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.483621 (E_RNA) where: Base-Base interactions energy: -516.906 where: short stacking energy: -210.310 Base-Backbone interact. energy: 0.481 local terms energy: -229.058636 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -49.119 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -54.052 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -763.654352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.654352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.654352 (E_RNA) where: Base-Base interactions energy: -437.459 where: short stacking energy: -186.280 Base-Backbone interact. energy: 0.123 local terms energy: -200.318450 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: -126.000 (S_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: -751.492502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.492502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.892502 (E_RNA) where: Base-Base interactions energy: -418.787 where: short stacking energy: -178.178 Base-Backbone interact. energy: -0.112 local terms energy: -202.993384 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -708.745773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.745773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.945773 (E_RNA) where: Base-Base interactions energy: -382.137 where: short stacking energy: -145.965 Base-Backbone interact. energy: 0.639 local terms energy: -208.448220 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -60.676 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: -118.800 (S_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: 420 Temperature: 0.900000 Total energy: -1042.744798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.744798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.744798 (E_RNA) where: Base-Base interactions energy: -634.142 where: short stacking energy: -284.881 Base-Backbone interact. energy: 0.303 local terms energy: -300.905833 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -61.416 flat angles C4'-P-C4' energy: -60.793 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -88.322 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1030.039185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.039185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.239185 (E_RNA) where: Base-Base interactions energy: -630.776 where: short stacking energy: -264.766 Base-Backbone interact. energy: 1.499 local terms energy: -272.962434 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -60.426 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -67.832 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -960.817137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.817137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.217137 (E_RNA) where: Base-Base interactions energy: -567.928 where: short stacking energy: -257.955 Base-Backbone interact. energy: -0.169 local terms energy: -263.120651 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -60.917 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -69.872 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -957.128397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.128397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.128397 (E_RNA) where: Base-Base interactions energy: -556.604 where: short stacking energy: -236.384 Base-Backbone interact. energy: -1.431 local terms energy: -273.093105 where: bonds (distance) C4'-P energy: -60.078 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -62.986 flat angles P-C4'-P energy: -43.476 tors. eta vs tors. theta energy: -59.096 Dist. restrs. and SS energy: -126.000 (S_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: -940.126496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.126496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.326496 (E_RNA) where: Base-Base interactions energy: -582.491 where: short stacking energy: -242.093 Base-Backbone interact. energy: 0.295 local terms energy: -230.130612 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -68.100 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -907.860656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.860656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.060656 (E_RNA) where: Base-Base interactions energy: -537.562 where: short stacking energy: -230.404 Base-Backbone interact. energy: 0.115 local terms energy: -242.613673 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -56.102 flat angles C4'-P-C4' energy: -60.972 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -64.004 Dist. restrs. and SS energy: -127.800 (S_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: 420 Temperature: 1.200000 Total energy: -873.770620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.770620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.770620 (E_RNA) where: Base-Base interactions energy: -527.824 where: short stacking energy: -244.775 Base-Backbone interact. energy: -0.825 local terms energy: -228.120962 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -780.814788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.814788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.814788 (E_RNA) where: Base-Base interactions energy: -444.215 where: short stacking energy: -187.043 Base-Backbone interact. energy: 0.527 local terms energy: -211.127341 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -725.555298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.555298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.755298 (E_RNA) where: Base-Base interactions energy: -404.618 where: short stacking energy: -156.610 Base-Backbone interact. energy: -1.365 local terms energy: -200.772091 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: -118.800 (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: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -727.927743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.927743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.327743 (E_RNA) where: Base-Base interactions energy: -402.911 where: short stacking energy: -173.456 Base-Backbone interact. energy: 1.346 local terms energy: -196.762805 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: -129.600 (S_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: 421 Temperature: 0.900000 Total energy: -1034.459298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.459298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.459298 (E_RNA) where: Base-Base interactions energy: -639.511 where: short stacking energy: -282.448 Base-Backbone interact. energy: -0.599 local terms energy: -286.349162 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -64.341 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -89.388 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1036.986789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.986789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.386789 (E_RNA) where: Base-Base interactions energy: -623.860 where: short stacking energy: -274.614 Base-Backbone interact. energy: -1.797 local terms energy: -281.729814 where: bonds (distance) C4'-P energy: -58.220 bonds (distance) P-C4' energy: -55.811 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -36.657 tors. eta vs tors. theta energy: -75.157 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -945.873374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.873374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.073374 (E_RNA) where: Base-Base interactions energy: -573.557 where: short stacking energy: -241.743 Base-Backbone interact. energy: -1.078 local terms energy: -243.438992 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -63.641 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -945.257130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.257130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.657130 (E_RNA) where: Base-Base interactions energy: -548.856 where: short stacking energy: -233.133 Base-Backbone interact. energy: -0.722 local terms energy: -266.078872 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -53.936 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -45.472 tors. eta vs tors. theta energy: -61.720 Dist. restrs. and SS energy: -129.600 (S_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: -917.342183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.342183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.142183 (E_RNA) where: Base-Base interactions energy: -547.546 where: short stacking energy: -228.954 Base-Backbone interact. energy: -1.107 local terms energy: -244.489303 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -58.818 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -914.920980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.920980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.120980 (E_RNA) where: Base-Base interactions energy: -551.838 where: short stacking energy: -238.410 Base-Backbone interact. energy: 3.502 local terms energy: -238.784990 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -51.442 flat angles C4'-P-C4' energy: -50.894 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: -127.800 (S_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: 421 Temperature: 1.200000 Total energy: -883.205516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.205516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.805516 (E_RNA) where: Base-Base interactions energy: -518.687 where: short stacking energy: -204.604 Base-Backbone interact. energy: -1.028 local terms energy: -241.091314 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -58.474 flat angles C4'-P-C4' energy: -61.060 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -738.078820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.078820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.878820 (E_RNA) where: Base-Base interactions energy: -407.861 where: short stacking energy: -161.669 Base-Backbone interact. energy: -1.269 local terms energy: -204.748338 where: bonds (distance) C4'-P energy: -52.820 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -31.371 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -724.223088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.223088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.223088 (E_RNA) where: Base-Base interactions energy: -407.128 where: short stacking energy: -166.249 Base-Backbone interact. energy: 0.036 local terms energy: -191.130416 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: -126.000 (S_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: 421 Temperature: 1.350000 Total energy: -728.019377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.019377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.819377 (E_RNA) where: Base-Base interactions energy: -402.719 where: short stacking energy: -170.550 Base-Backbone interact. energy: 2.515 local terms energy: -203.614583 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1061.265543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.265543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.465543 (E_RNA) where: Base-Base interactions energy: -656.463 where: short stacking energy: -286.497 Base-Backbone interact. energy: -0.748 local terms energy: -276.254678 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -58.932 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -77.239 Dist. restrs. and SS energy: -127.800 (S_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: 422 Temperature: 0.950000 Total energy: -1025.021794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.021794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.621794 (E_RNA) where: Base-Base interactions energy: -609.848 where: short stacking energy: -269.130 Base-Backbone interact. energy: -0.984 local terms energy: -300.789191 where: bonds (distance) C4'-P energy: -52.850 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -59.469 flat angles P-C4'-P energy: -43.310 tors. eta vs tors. theta energy: -84.694 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -981.831951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.831951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.831951 (E_RNA) where: Base-Base interactions energy: -571.942 where: short stacking energy: -255.753 Base-Backbone interact. energy: -0.062 local terms energy: -283.827678 where: bonds (distance) C4'-P energy: -59.343 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -62.323 flat angles P-C4'-P energy: -43.596 tors. eta vs tors. theta energy: -72.825 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -957.918184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.918184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.318184 (E_RNA) where: Base-Base interactions energy: -564.122 where: short stacking energy: -255.078 Base-Backbone interact. energy: -1.024 local terms energy: -263.171834 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -60.348 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -69.194 Dist. restrs. and SS energy: -129.600 (S_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: 422 Temperature: 1.100000 Total energy: -924.678172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.678172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.678172 (E_RNA) where: Base-Base interactions energy: -558.948 where: short stacking energy: -233.124 Base-Backbone interact. energy: -1.612 local terms energy: -238.117806 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -57.268 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -907.423991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.423991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.623991 (E_RNA) where: Base-Base interactions energy: -523.179 where: short stacking energy: -216.616 Base-Backbone interact. energy: 1.511 local terms energy: -257.956337 where: bonds (distance) C4'-P energy: -57.721 bonds (distance) P-C4' energy: -53.904 flat angles C4'-P-C4' energy: -50.466 flat angles P-C4'-P energy: -39.780 tors. eta vs tors. theta energy: -56.085 Dist. restrs. and SS energy: -127.800 (S_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: 422 Temperature: 1.200000 Total energy: -848.185871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.185871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.785871 (E_RNA) where: Base-Base interactions energy: -511.778 where: short stacking energy: -208.490 Base-Backbone interact. energy: -0.396 local terms energy: -213.612423 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -729.970115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.970115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.570115 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -172.022 Base-Backbone interact. energy: -1.023 local terms energy: -200.148178 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -54.372 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -749.638432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.638432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.038432 (E_RNA) where: Base-Base interactions energy: -417.618 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.858 local terms energy: -201.561713 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: -129.600 (S_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: 422 Temperature: 1.350000 Total energy: -722.633729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.633729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.433729 (E_RNA) where: Base-Base interactions energy: -401.537 where: short stacking energy: -153.700 Base-Backbone interact. energy: -2.522 local terms energy: -194.374626 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1067.177750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.177750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.577750 (E_RNA) where: Base-Base interactions energy: -658.036 where: short stacking energy: -289.633 Base-Backbone interact. energy: -0.736 local terms energy: -278.806127 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -62.519 flat angles C4'-P-C4' energy: -62.001 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -78.111 Dist. restrs. and SS energy: -129.600 (S_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: 423 Temperature: 0.950000 Total energy: -1023.697115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.697115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.897115 (E_RNA) where: Base-Base interactions energy: -633.512 where: short stacking energy: -278.399 Base-Backbone interact. energy: -0.582 local terms energy: -279.803030 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -48.384 flat angles C4'-P-C4' energy: -58.847 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -80.809 Dist. restrs. and SS energy: -109.800 (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: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -974.910936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.910936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.110936 (E_RNA) where: Base-Base interactions energy: -581.453 where: short stacking energy: -249.550 Base-Backbone interact. energy: 2.643 local terms energy: -268.301010 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -56.374 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: -127.800 (S_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: 423 Temperature: 1.050000 Total energy: -942.667052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.667052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.067052 (E_RNA) where: Base-Base interactions energy: -569.623 where: short stacking energy: -239.241 Base-Backbone interact. energy: 0.035 local terms energy: -243.478788 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -60.030 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -919.885907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.885907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.085907 (E_RNA) where: Base-Base interactions energy: -554.191 where: short stacking energy: -228.928 Base-Backbone interact. energy: -0.677 local terms energy: -237.217817 where: bonds (distance) C4'-P energy: -45.003 bonds (distance) P-C4' energy: -46.944 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -59.253 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -888.612959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.612959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.812959 (E_RNA) where: Base-Base interactions energy: -524.317 where: short stacking energy: -204.538 Base-Backbone interact. energy: -0.551 local terms energy: -235.944922 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -62.042 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -54.440 Dist. restrs. and SS energy: -127.800 (S_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: 423 Temperature: 1.200000 Total energy: -844.548953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.548953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.348953 (E_RNA) where: Base-Base interactions energy: -509.328 where: short stacking energy: -208.450 Base-Backbone interact. energy: 0.430 local terms energy: -220.450784 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -758.236484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.236484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.036484 (E_RNA) where: Base-Base interactions energy: -417.337 where: short stacking energy: -177.905 Base-Backbone interact. energy: -1.015 local terms energy: -215.684339 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: -124.200 (S_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: 423 Temperature: 1.300000 Total energy: -742.023352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.023352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.223352 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -165.773 Base-Backbone interact. energy: -1.791 local terms energy: -194.786031 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -53.623 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -706.383555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.383555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.183555 (E_RNA) where: Base-Base interactions energy: -380.726 where: short stacking energy: -161.552 Base-Backbone interact. energy: 0.339 local terms energy: -210.796506 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: -115.200 (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: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1032.866644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.866644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.466644 (E_RNA) where: Base-Base interactions energy: -629.580 where: short stacking energy: -287.986 Base-Backbone interact. energy: 0.033 local terms energy: -289.918930 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -65.525 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -85.992 Dist. restrs. and SS energy: -113.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1052.243975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.243975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.643975 (E_RNA) where: Base-Base interactions energy: -641.408 where: short stacking energy: -278.316 Base-Backbone interact. energy: -0.835 local terms energy: -280.401057 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -62.745 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -73.466 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -967.430561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.430561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.630561 (E_RNA) where: Base-Base interactions energy: -559.697 where: short stacking energy: -238.295 Base-Backbone interact. energy: -0.467 local terms energy: -279.466226 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -63.393 flat angles P-C4'-P energy: -41.601 tors. eta vs tors. theta energy: -70.320 Dist. restrs. and SS energy: -127.800 (S_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: 424 Temperature: 1.050000 Total energy: -953.327992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.327992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.527992 (E_RNA) where: Base-Base interactions energy: -575.860 where: short stacking energy: -231.621 Base-Backbone interact. energy: -0.198 local terms energy: -249.470166 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -57.089 flat angles P-C4'-P energy: -35.512 tors. eta vs tors. theta energy: -62.491 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -919.783055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.783055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.983055 (E_RNA) where: Base-Base interactions energy: -559.385 where: short stacking energy: -242.681 Base-Backbone interact. energy: -1.711 local terms energy: -230.886844 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -64.998 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -894.825270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.825270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.225270 (E_RNA) where: Base-Base interactions energy: -530.575 where: short stacking energy: -214.875 Base-Backbone interact. energy: 1.255 local terms energy: -235.904819 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -40.009 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: -129.600 (S_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: 424 Temperature: 1.200000 Total energy: -855.273404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.273404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.473404 (E_RNA) where: Base-Base interactions energy: -518.328 where: short stacking energy: -212.603 Base-Backbone interact. energy: -1.315 local terms energy: -216.830386 where: bonds (distance) C4'-P energy: -49.972 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -728.533114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.533114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.533114 (E_RNA) where: Base-Base interactions energy: -375.384 where: short stacking energy: -154.314 Base-Backbone interact. energy: 1.636 local terms energy: -228.785475 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -58.043 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: -126.000 (S_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: 424 Temperature: 1.300000 Total energy: -732.451020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.451020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.451020 (E_RNA) where: Base-Base interactions energy: -397.131 where: short stacking energy: -156.409 Base-Backbone interact. energy: -0.449 local terms energy: -208.871310 where: bonds (distance) C4'-P energy: -56.173 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: -126.000 (S_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: 424 Temperature: 1.350000 Total energy: -711.237327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.237327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.237327 (E_RNA) where: Base-Base interactions energy: -397.469 where: short stacking energy: -162.082 Base-Backbone interact. energy: 4.035 local terms energy: -191.803192 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: -126.000 (S_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: 425 Temperature: 0.900000 Total energy: -1035.826585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.826585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.226585 (E_RNA) where: Base-Base interactions energy: -624.356 where: short stacking energy: -285.319 Base-Backbone interact. energy: 1.224 local terms energy: -301.094284 where: bonds (distance) C4'-P energy: -63.934 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -60.440 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -80.856 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1043.561564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.561564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.361564 (E_RNA) where: Base-Base interactions energy: -642.321 where: short stacking energy: -278.766 Base-Backbone interact. energy: -0.953 local terms energy: -276.087244 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -63.381 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -77.183 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -991.512700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.512700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.712700 (E_RNA) where: Base-Base interactions energy: -585.102 where: short stacking energy: -259.574 Base-Backbone interact. energy: -0.755 local terms energy: -277.856110 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -63.394 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -75.094 Dist. restrs. and SS energy: -127.800 (S_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: -955.155181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.155181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.555181 (E_RNA) where: Base-Base interactions energy: -564.044 where: short stacking energy: -242.315 Base-Backbone interact. energy: -0.316 local terms energy: -261.195299 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -48.567 flat angles C4'-P-C4' energy: -59.110 flat angles P-C4'-P energy: -40.587 tors. eta vs tors. theta energy: -71.941 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -902.137247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.137247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.337247 (E_RNA) where: Base-Base interactions energy: -520.763 where: short stacking energy: -229.296 Base-Backbone interact. energy: -0.718 local terms energy: -252.856859 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -55.857 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -62.643 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -909.818138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.818138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.218138 (E_RNA) where: Base-Base interactions energy: -529.472 where: short stacking energy: -237.830 Base-Backbone interact. energy: -0.495 local terms energy: -250.250680 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -68.670 Dist. restrs. and SS energy: -129.600 (S_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: 425 Temperature: 1.200000 Total energy: -869.485374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.485374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.885374 (E_RNA) where: Base-Base interactions energy: -528.625 where: short stacking energy: -223.398 Base-Backbone interact. energy: -1.478 local terms energy: -218.782897 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -52.710 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -54.415 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -741.981673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.981673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.781673 (E_RNA) where: Base-Base interactions energy: -414.154 where: short stacking energy: -177.547 Base-Backbone interact. energy: -1.005 local terms energy: -202.622642 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -47.022 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -730.808161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.808161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.608161 (E_RNA) where: Base-Base interactions energy: -404.509 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.304 local terms energy: -201.795315 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: -124.200 (S_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: 425 Temperature: 1.350000 Total energy: -712.332359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.332359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.132359 (E_RNA) where: Base-Base interactions energy: -385.216 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.382 local terms energy: -202.534558 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1047.307925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.307925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.507925 (E_RNA) where: Base-Base interactions energy: -631.238 where: short stacking energy: -270.109 Base-Backbone interact. energy: -2.330 local terms energy: -285.939755 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -56.985 flat angles C4'-P-C4' energy: -57.618 flat angles P-C4'-P energy: -44.997 tors. eta vs tors. theta energy: -72.486 Dist. restrs. and SS energy: -127.800 (S_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: 426 Temperature: 0.950000 Total energy: -1027.080547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.080547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.280547 (E_RNA) where: Base-Base interactions energy: -634.102 where: short stacking energy: -267.064 Base-Backbone interact. energy: -0.190 local terms energy: -282.988393 where: bonds (distance) C4'-P energy: -57.875 bonds (distance) P-C4' energy: -53.095 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -40.075 tors. eta vs tors. theta energy: -78.720 Dist. restrs. and SS energy: -109.800 (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: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -980.718850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.718850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.918850 (E_RNA) where: Base-Base interactions energy: -579.270 where: short stacking energy: -250.198 Base-Backbone interact. energy: -0.758 local terms energy: -272.891513 where: bonds (distance) C4'-P energy: -48.791 bonds (distance) P-C4' energy: -56.475 flat angles C4'-P-C4' energy: -58.908 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -72.929 Dist. restrs. and SS energy: -127.800 (S_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: 426 Temperature: 1.050000 Total energy: -951.323944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.323944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.523944 (E_RNA) where: Base-Base interactions energy: -560.223 where: short stacking energy: -235.880 Base-Backbone interact. energy: -0.592 local terms energy: -262.708987 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -58.039 flat angles P-C4'-P energy: -43.147 tors. eta vs tors. theta energy: -69.318 Dist. restrs. and SS energy: -127.800 (S_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: 426 Temperature: 1.100000 Total energy: -917.888167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.888167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.288167 (E_RNA) where: Base-Base interactions energy: -543.369 where: short stacking energy: -233.216 Base-Backbone interact. energy: 2.427 local terms energy: -247.345528 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -49.534 flat angles C4'-P-C4' energy: -61.128 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -60.017 Dist. restrs. and SS energy: -129.600 (S_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: 426 Temperature: 1.150000 Total energy: -886.893493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.893493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.293493 (E_RNA) where: Base-Base interactions energy: -517.855 where: short stacking energy: -216.060 Base-Backbone interact. energy: -2.015 local terms energy: -237.422893 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -53.933 Dist. restrs. and SS energy: -129.600 (S_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: 426 Temperature: 1.200000 Total energy: -862.292637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.292637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.892637 (E_RNA) where: Base-Base interactions energy: -520.149 where: short stacking energy: -221.200 Base-Backbone interact. energy: 0.137 local terms energy: -219.880334 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: -122.400 (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: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -732.993435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.993435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.993435 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -174.186 Base-Backbone interact. energy: -0.753 local terms energy: -205.973498 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: -126.000 (S_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: 426 Temperature: 1.300000 Total energy: -714.325470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.325470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.725470 (E_RNA) where: Base-Base interactions energy: -382.380 where: short stacking energy: -168.648 Base-Backbone interact. energy: -1.660 local terms energy: -209.685061 where: bonds (distance) C4'-P energy: -45.643 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -703.698518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.698518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.698518 (E_RNA) where: Base-Base interactions energy: -387.411 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.853 local terms energy: -189.434643 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1046.689902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.689902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.089902 (E_RNA) where: Base-Base interactions energy: -636.723 where: short stacking energy: -267.743 Base-Backbone interact. energy: 0.333 local terms energy: -280.699920 where: bonds (distance) C4'-P energy: -57.321 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -61.818 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -72.824 Dist. restrs. and SS energy: -129.600 (S_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: 427 Temperature: 0.950000 Total energy: -1010.112720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.112720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.312720 (E_RNA) where: Base-Base interactions energy: -609.093 where: short stacking energy: -276.848 Base-Backbone interact. energy: -0.299 local terms energy: -290.921501 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -60.323 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -84.419 Dist. restrs. and SS energy: -109.800 (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: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -969.335533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.335533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.535533 (E_RNA) where: Base-Base interactions energy: -567.780 where: short stacking energy: -238.884 Base-Backbone interact. energy: 0.732 local terms energy: -274.487103 where: bonds (distance) C4'-P energy: -56.270 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -66.262 Dist. restrs. and SS energy: -127.800 (S_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: 427 Temperature: 1.050000 Total energy: -925.826111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.826111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.226111 (E_RNA) where: Base-Base interactions energy: -535.521 where: short stacking energy: -224.340 Base-Backbone interact. energy: 0.452 local terms energy: -261.157705 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -57.774 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: -129.600 (S_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: 427 Temperature: 1.100000 Total energy: -939.340894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.340894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.540894 (E_RNA) where: Base-Base interactions energy: -570.159 where: short stacking energy: -242.467 Base-Backbone interact. energy: 0.195 local terms energy: -241.577050 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -66.521 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -870.443282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.443282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.443282 (E_RNA) where: Base-Base interactions energy: -507.262 where: short stacking energy: -208.175 Base-Backbone interact. energy: 0.222 local terms energy: -237.403156 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -55.824 Dist. restrs. and SS energy: -126.000 (S_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: -872.399024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.399024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.799024 (E_RNA) where: Base-Base interactions energy: -510.267 where: short stacking energy: -222.445 Base-Backbone interact. energy: 2.302 local terms energy: -243.834221 where: bonds (distance) C4'-P energy: -46.518 bonds (distance) P-C4' energy: -52.469 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -58.114 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -752.185982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.185982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.185982 (E_RNA) where: Base-Base interactions energy: -421.747 where: short stacking energy: -199.904 Base-Backbone interact. energy: -1.031 local terms energy: -212.408535 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: -117.000 (S_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: -731.416221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.416221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.616221 (E_RNA) where: Base-Base interactions energy: -399.855 where: short stacking energy: -171.552 Base-Backbone interact. energy: -1.126 local terms energy: -211.635029 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -698.628082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.628082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.628082 (E_RNA) where: Base-Base interactions energy: -372.274 where: short stacking energy: -149.366 Base-Backbone interact. energy: 0.517 local terms energy: -200.870824 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: -126.000 (S_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: 428 Temperature: 0.900000 Total energy: -1030.081441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.081441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.281441 (E_RNA) where: Base-Base interactions energy: -627.667 where: short stacking energy: -266.494 Base-Backbone interact. energy: -0.103 local terms energy: -292.511491 where: bonds (distance) C4'-P energy: -49.098 bonds (distance) P-C4' energy: -60.936 flat angles C4'-P-C4' energy: -66.788 flat angles P-C4'-P energy: -38.835 tors. eta vs tors. theta energy: -76.856 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1040.195862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.195862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.195862 (E_RNA) where: Base-Base interactions energy: -626.913 where: short stacking energy: -270.139 Base-Backbone interact. energy: -1.201 local terms energy: -286.081700 where: bonds (distance) C4'-P energy: -51.883 bonds (distance) P-C4' energy: -62.478 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -75.527 Dist. restrs. and SS energy: -126.000 (S_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: 428 Temperature: 1.000000 Total energy: -983.285698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.285698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.485698 (E_RNA) where: Base-Base interactions energy: -602.275 where: short stacking energy: -263.989 Base-Backbone interact. energy: 0.744 local terms energy: -253.955151 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -73.345 Dist. restrs. and SS energy: -127.800 (S_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: 428 Temperature: 1.050000 Total energy: -947.865338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.865338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.265338 (E_RNA) where: Base-Base interactions energy: -568.791 where: short stacking energy: -261.383 Base-Backbone interact. energy: -1.629 local terms energy: -247.845301 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -62.459 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -928.913989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.913989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.113989 (E_RNA) where: Base-Base interactions energy: -540.133 where: short stacking energy: -232.650 Base-Backbone interact. energy: -0.477 local terms energy: -260.503723 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -58.848 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -917.335990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.335990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.735990 (E_RNA) where: Base-Base interactions energy: -535.005 where: short stacking energy: -227.733 Base-Backbone interact. energy: 2.136 local terms energy: -254.866609 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -67.491 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -63.830 Dist. restrs. and SS energy: -129.600 (S_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: 428 Temperature: 1.200000 Total energy: -882.240385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.240385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.440385 (E_RNA) where: Base-Base interactions energy: -521.174 where: short stacking energy: -221.157 Base-Backbone interact. energy: -1.238 local terms energy: -232.029058 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -59.127 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -760.745506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.745506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.545506 (E_RNA) where: Base-Base interactions energy: -409.874 where: short stacking energy: -173.299 Base-Backbone interact. energy: -0.322 local terms energy: -226.350041 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: -124.200 (S_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: 428 Temperature: 1.300000 Total energy: -731.727333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.727333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.127333 (E_RNA) where: Base-Base interactions energy: -400.359 where: short stacking energy: -172.052 Base-Backbone interact. energy: -1.223 local terms energy: -209.545852 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -707.889741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.889741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.889741 (E_RNA) where: Base-Base interactions energy: -394.548 where: short stacking energy: -160.560 Base-Backbone interact. energy: -2.050 local terms energy: -185.292059 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: -126.000 (S_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: 429 Temperature: 0.900000 Total energy: -1036.907661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.907661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.307661 (E_RNA) where: Base-Base interactions energy: -620.942 where: short stacking energy: -293.056 Base-Backbone interact. energy: -0.555 local terms energy: -303.811049 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -62.333 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -86.445 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1004.777123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.777123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.177123 (E_RNA) where: Base-Base interactions energy: -576.784 where: short stacking energy: -257.925 Base-Backbone interact. energy: -1.302 local terms energy: -297.090852 where: bonds (distance) C4'-P energy: -54.210 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -67.201 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -75.569 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1015.500570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.500570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.700570 (E_RNA) where: Base-Base interactions energy: -609.023 where: short stacking energy: -248.174 Base-Backbone interact. energy: -1.430 local terms energy: -277.248002 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -60.786 flat angles P-C4'-P energy: -44.733 tors. eta vs tors. theta energy: -67.600 Dist. restrs. and SS energy: -127.800 (S_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: 429 Temperature: 1.050000 Total energy: -930.062763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.062763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.462763 (E_RNA) where: Base-Base interactions energy: -554.521 where: short stacking energy: -242.039 Base-Backbone interact. energy: -0.579 local terms energy: -245.362578 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -59.529 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -913.825004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.825004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.025004 (E_RNA) where: Base-Base interactions energy: -534.205 where: short stacking energy: -230.309 Base-Backbone interact. energy: -0.272 local terms energy: -251.548540 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -41.815 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -909.293932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.293932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.293932 (E_RNA) where: Base-Base interactions energy: -537.793 where: short stacking energy: -222.889 Base-Backbone interact. energy: 2.300 local terms energy: -247.801035 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -63.434 Dist. restrs. and SS energy: -126.000 (S_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: 429 Temperature: 1.200000 Total energy: -866.518368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.518368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.918368 (E_RNA) where: Base-Base interactions energy: -500.620 where: short stacking energy: -204.151 Base-Backbone interact. energy: -1.393 local terms energy: -234.904699 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: -129.600 (S_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: -740.020551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.020551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.420551 (E_RNA) where: Base-Base interactions energy: -409.860 where: short stacking energy: -172.547 Base-Backbone interact. energy: -0.418 local terms energy: -209.142194 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -50.182 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: -120.600 (S_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: 429 Temperature: 1.300000 Total energy: -718.166494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.166494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.366494 (E_RNA) where: Base-Base interactions energy: -385.116 where: short stacking energy: -155.591 Base-Backbone interact. energy: -0.583 local terms energy: -213.667084 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: -118.800 (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: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -726.502734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.502734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.902734 (E_RNA) where: Base-Base interactions energy: -397.481 where: short stacking energy: -161.788 Base-Backbone interact. energy: -1.331 local terms energy: -198.091490 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: -129.600 (S_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: 430 Temperature: 0.900000 Total energy: -1036.966037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.966037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.166037 (E_RNA) where: Base-Base interactions energy: -633.201 where: short stacking energy: -296.052 Base-Backbone interact. energy: -0.274 local terms energy: -293.691016 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -66.837 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -88.159 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. 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: -985.507292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.507292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.907292 (E_RNA) where: Base-Base interactions energy: -586.134 where: short stacking energy: -247.634 Base-Backbone interact. energy: -0.958 local terms energy: -268.815570 where: bonds (distance) C4'-P energy: -58.128 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -58.866 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -65.371 Dist. restrs. and SS energy: -129.600 (S_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: 430 Temperature: 1.000000 Total energy: -1019.304930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.304930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.704930 (E_RNA) where: Base-Base interactions energy: -615.997 where: short stacking energy: -251.536 Base-Backbone interact. energy: 1.595 local terms energy: -275.302832 where: bonds (distance) C4'-P energy: -56.229 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -60.665 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -62.057 Dist. restrs. and SS energy: -129.600 (S_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: 430 Temperature: 1.050000 Total energy: -933.473503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.473503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.873503 (E_RNA) where: Base-Base interactions energy: -560.383 where: short stacking energy: -230.046 Base-Backbone interact. energy: 0.106 local terms energy: -243.595731 where: bonds (distance) C4'-P energy: -49.943 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -57.482 flat angles P-C4'-P energy: -41.696 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -921.653767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.653767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.853767 (E_RNA) where: Base-Base interactions energy: -545.339 where: short stacking energy: -235.805 Base-Backbone interact. energy: -0.948 local terms energy: -247.566414 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -922.156980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.156980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.556980 (E_RNA) where: Base-Base interactions energy: -536.260 where: short stacking energy: -226.021 Base-Backbone interact. energy: -1.305 local terms energy: -254.991837 where: bonds (distance) C4'-P energy: -52.090 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -60.271 Dist. restrs. and SS energy: -129.600 (S_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: 430 Temperature: 1.200000 Total energy: -898.577840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.577840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.777840 (E_RNA) where: Base-Base interactions energy: -519.454 where: short stacking energy: -205.562 Base-Backbone interact. energy: -2.312 local terms energy: -249.011979 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -53.441 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -739.987211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.987211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.187211 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -157.281 Base-Backbone interact. energy: -1.359 local terms energy: -184.914824 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: -127.800 (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: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -757.189788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.189788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.189788 (E_RNA) where: Base-Base interactions energy: -431.750 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.790 local terms energy: -198.648990 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -724.262513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.262513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.462513 (E_RNA) where: Base-Base interactions energy: -416.494 where: short stacking energy: -168.945 Base-Backbone interact. energy: 1.861 local terms energy: -181.829536 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -48.745 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: -127.800 (S_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: 431 Temperature: 0.900000 Total energy: -1045.237395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.237395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.637395 (E_RNA) where: Base-Base interactions energy: -622.747 where: short stacking energy: -279.020 Base-Backbone interact. energy: -0.516 local terms energy: -310.374706 where: bonds (distance) C4'-P energy: -57.389 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -63.916 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -88.722 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1039.373565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.373565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.573565 (E_RNA) where: Base-Base interactions energy: -631.886 where: short stacking energy: -258.176 Base-Backbone interact. energy: -1.510 local terms energy: -278.177246 where: bonds (distance) C4'-P energy: -54.518 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -59.286 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -977.792980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.792980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.992980 (E_RNA) where: Base-Base interactions energy: -591.221 where: short stacking energy: -246.011 Base-Backbone interact. energy: -0.718 local terms energy: -258.054666 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -39.942 tors. eta vs tors. theta energy: -63.394 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -970.753883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.753883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.153883 (E_RNA) where: Base-Base interactions energy: -580.204 where: short stacking energy: -250.273 Base-Backbone interact. energy: -0.023 local terms energy: -260.926701 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -60.162 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -64.670 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -935.125973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.125973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.525973 (E_RNA) where: Base-Base interactions energy: -547.496 where: short stacking energy: -232.674 Base-Backbone interact. energy: -0.243 local terms energy: -257.786664 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -48.948 flat angles C4'-P-C4' energy: -62.280 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -55.107 Dist. restrs. and SS energy: -129.600 (S_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: 431 Temperature: 1.150000 Total energy: -880.103621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.103621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.103621 (E_RNA) where: Base-Base interactions energy: -514.009 where: short stacking energy: -210.218 Base-Backbone interact. energy: -1.321 local terms energy: -238.773831 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: -126.000 (S_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: 431 Temperature: 1.200000 Total energy: -895.487190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.487190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.887190 (E_RNA) where: Base-Base interactions energy: -527.676 where: short stacking energy: -202.827 Base-Backbone interact. energy: -0.689 local terms energy: -237.522086 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -57.446 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -52.640 Dist. restrs. and SS energy: -129.600 (S_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: 431 Temperature: 1.250000 Total energy: -743.972517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.972517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.772517 (E_RNA) where: Base-Base interactions energy: -407.767 where: short stacking energy: -181.965 Base-Backbone interact. energy: -0.041 local terms energy: -211.964574 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: -124.200 (S_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: -720.642484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.642484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.042484 (E_RNA) where: Base-Base interactions energy: -406.283 where: short stacking energy: -163.385 Base-Backbone interact. energy: 0.623 local terms energy: -194.382266 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -713.134624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.134624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.534624 (E_RNA) where: Base-Base interactions energy: -393.693 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.447 local terms energy: -198.394637 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1061.440982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.440982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.640982 (E_RNA) where: Base-Base interactions energy: -650.567 where: short stacking energy: -271.766 Base-Backbone interact. energy: -1.615 local terms energy: -281.459494 where: bonds (distance) C4'-P energy: -53.556 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -63.635 flat angles P-C4'-P energy: -41.225 tors. eta vs tors. theta energy: -73.029 Dist. restrs. and SS energy: -127.800 (S_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: 432 Temperature: 0.950000 Total energy: -1001.807920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.807920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.807920 (E_RNA) where: Base-Base interactions energy: -598.675 where: short stacking energy: -286.409 Base-Backbone interact. energy: -0.502 local terms energy: -294.631543 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -60.431 flat angles C4'-P-C4' energy: -59.341 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -89.112 Dist. restrs. and SS energy: -108.000 (S_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: -999.734899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.734899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.734899 (E_RNA) where: Base-Base interactions energy: -599.262 where: short stacking energy: -257.134 Base-Backbone interact. energy: -2.023 local terms energy: -272.449225 where: bonds (distance) C4'-P energy: -55.732 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -57.798 flat angles P-C4'-P energy: -39.990 tors. eta vs tors. theta energy: -69.961 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -933.602834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.602834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.002834 (E_RNA) where: Base-Base interactions energy: -548.477 where: short stacking energy: -252.344 Base-Backbone interact. energy: -1.439 local terms energy: -254.086877 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -56.605 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -70.633 Dist. restrs. and SS energy: -129.600 (S_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: -926.053837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.053837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.453837 (E_RNA) where: Base-Base interactions energy: -550.148 where: short stacking energy: -226.715 Base-Backbone interact. energy: -0.524 local terms energy: -245.781443 where: bonds (distance) C4'-P energy: -50.876 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -63.123 Dist. restrs. and SS energy: -129.600 (S_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: 432 Temperature: 1.150000 Total energy: -889.618004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.618004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.418004 (E_RNA) where: Base-Base interactions energy: -517.245 where: short stacking energy: -229.721 Base-Backbone interact. energy: 6.623 local terms energy: -254.796765 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -49.888 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -66.514 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -899.894424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.894424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.094424 (E_RNA) where: Base-Base interactions energy: -533.551 where: short stacking energy: -219.706 Base-Backbone interact. energy: -0.073 local terms energy: -238.470052 where: bonds (distance) C4'-P energy: -53.022 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -57.635 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -755.603086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.603086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.803086 (E_RNA) where: Base-Base interactions energy: -420.536 where: short stacking energy: -185.860 Base-Backbone interact. energy: 0.287 local terms energy: -207.554113 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -53.930 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -723.829448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.829448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.029448 (E_RNA) where: Base-Base interactions energy: -407.152 where: short stacking energy: -167.436 Base-Backbone interact. energy: -1.475 local terms energy: -187.401917 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -722.754765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.754765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.954765 (E_RNA) where: Base-Base interactions energy: -395.794 where: short stacking energy: -162.805 Base-Backbone interact. energy: 1.010 local terms energy: -200.170843 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1065.630135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.630135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.030135 (E_RNA) where: Base-Base interactions energy: -657.814 where: short stacking energy: -265.479 Base-Backbone interact. energy: -0.687 local terms energy: -277.528321 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -57.350 flat angles C4'-P-C4' energy: -60.879 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -72.888 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -987.840301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.840301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.840301 (E_RNA) where: Base-Base interactions energy: -580.898 where: short stacking energy: -268.836 Base-Backbone interact. energy: -1.797 local terms energy: -279.145096 where: bonds (distance) C4'-P energy: -62.457 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -43.288 tors. eta vs tors. theta energy: -66.113 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -996.057875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.057875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.257875 (E_RNA) where: Base-Base interactions energy: -603.408 where: short stacking energy: -268.562 Base-Backbone interact. energy: -0.336 local terms energy: -282.513914 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -60.283 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -78.867 Dist. restrs. and SS energy: -109.800 (S_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: -944.300805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.300805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.300805 (E_RNA) where: Base-Base interactions energy: -552.219 where: short stacking energy: -253.937 Base-Backbone interact. energy: -0.223 local terms energy: -265.859418 where: bonds (distance) C4'-P energy: -51.000 bonds (distance) P-C4' energy: -54.950 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -66.353 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -926.847160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.847160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.047160 (E_RNA) where: Base-Base interactions energy: -548.241 where: short stacking energy: -225.198 Base-Backbone interact. energy: -0.425 local terms energy: -250.380984 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -69.401 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -873.975907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.975907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.175907 (E_RNA) where: Base-Base interactions energy: -501.492 where: short stacking energy: -202.498 Base-Backbone interact. energy: -0.729 local terms energy: -243.955364 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: -127.800 (S_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: 433 Temperature: 1.200000 Total energy: -864.836191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.836191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.036191 (E_RNA) where: Base-Base interactions energy: -503.797 where: short stacking energy: -221.362 Base-Backbone interact. energy: -0.800 local terms energy: -241.438914 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -56.352 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -61.766 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -741.011302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.011302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.411302 (E_RNA) where: Base-Base interactions energy: -410.476 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.667 local terms energy: -200.268077 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -701.104048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.104048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.304048 (E_RNA) where: Base-Base interactions energy: -388.906 where: short stacking energy: -152.340 Base-Backbone interact. energy: 2.056 local terms energy: -186.454193 where: bonds (distance) C4'-P energy: -37.343 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -740.462125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.462125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.262125 (E_RNA) where: Base-Base interactions energy: -419.903 where: short stacking energy: -174.018 Base-Backbone interact. energy: -0.299 local terms energy: -196.059762 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1054.786727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.786727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.186727 (E_RNA) where: Base-Base interactions energy: -641.587 where: short stacking energy: -259.838 Base-Backbone interact. energy: -1.504 local terms energy: -282.095232 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -76.274 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -993.218240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.218240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.418240 (E_RNA) where: Base-Base interactions energy: -574.555 where: short stacking energy: -249.288 Base-Backbone interact. energy: -1.390 local terms energy: -289.473325 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -62.090 flat angles C4'-P-C4' energy: -62.760 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -70.772 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1009.860083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.860083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.060083 (E_RNA) where: Base-Base interactions energy: -621.738 where: short stacking energy: -260.026 Base-Backbone interact. energy: -0.271 local terms energy: -278.051705 where: bonds (distance) C4'-P energy: -50.932 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -71.738 Dist. restrs. and SS energy: -109.800 (S_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: -929.802681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.802681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.202681 (E_RNA) where: Base-Base interactions energy: -532.954 where: short stacking energy: -224.632 Base-Backbone interact. energy: -0.374 local terms energy: -266.874699 where: bonds (distance) C4'-P energy: -56.062 bonds (distance) P-C4' energy: -52.807 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -64.409 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -936.580657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.580657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.980657 (E_RNA) where: Base-Base interactions energy: -557.150 where: short stacking energy: -246.503 Base-Backbone interact. energy: -0.896 local terms energy: -257.935029 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -43.504 tors. eta vs tors. theta energy: -63.327 Dist. restrs. and SS energy: -120.600 (S_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: 434 Temperature: 1.150000 Total energy: -844.203535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.203535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.203535 (E_RNA) where: Base-Base interactions energy: -482.525 where: short stacking energy: -206.961 Base-Backbone interact. energy: -0.743 local terms energy: -234.936350 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -57.205 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -36.799 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: -126.000 (S_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: -891.610451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.610451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.210451 (E_RNA) where: Base-Base interactions energy: -524.858 where: short stacking energy: -218.786 Base-Backbone interact. energy: 1.582 local terms energy: -245.933697 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -58.105 flat angles C4'-P-C4' energy: -54.359 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: -122.400 (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: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -750.050095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.050095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.850095 (E_RNA) where: Base-Base interactions energy: -423.880 where: short stacking energy: -181.755 Base-Backbone interact. energy: -0.937 local terms energy: -201.033368 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -60.609 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: -124.200 (S_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: -712.215683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.215683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.215683 (E_RNA) where: Base-Base interactions energy: -390.708 where: short stacking energy: -167.706 Base-Backbone interact. energy: -1.232 local terms energy: -194.275521 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -704.424623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.424623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.624623 (E_RNA) where: Base-Base interactions energy: -380.770 where: short stacking energy: -163.265 Base-Backbone interact. energy: -1.486 local terms energy: -194.368490 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1051.063549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.063549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.463549 (E_RNA) where: Base-Base interactions energy: -630.326 where: short stacking energy: -243.901 Base-Backbone interact. energy: -0.624 local terms energy: -290.513844 where: bonds (distance) C4'-P energy: -57.241 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -50.800 tors. eta vs tors. theta energy: -73.088 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -997.480644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.480644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.880644 (E_RNA) where: Base-Base interactions energy: -610.042 where: short stacking energy: -286.476 Base-Backbone interact. energy: -0.491 local terms energy: -275.346995 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -58.699 flat angles P-C4'-P energy: -49.490 tors. eta vs tors. theta energy: -79.812 Dist. restrs. and SS energy: -111.600 (S_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: 435 Temperature: 1.000000 Total energy: -998.944199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.944199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.144199 (E_RNA) where: Base-Base interactions energy: -594.733 where: short stacking energy: -263.267 Base-Backbone interact. energy: 0.931 local terms energy: -277.342034 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -61.981 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -71.279 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -936.642636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.642636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.842636 (E_RNA) where: Base-Base interactions energy: -537.964 where: short stacking energy: -225.162 Base-Backbone interact. energy: -0.632 local terms energy: -270.246947 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -58.440 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -44.563 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -935.060140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.060140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.260140 (E_RNA) where: Base-Base interactions energy: -553.708 where: short stacking energy: -233.424 Base-Backbone interact. energy: -1.421 local terms energy: -252.131755 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -50.372 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -62.436 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -867.176232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.176232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.576232 (E_RNA) where: Base-Base interactions energy: -505.987 where: short stacking energy: -220.606 Base-Backbone interact. energy: -0.457 local terms energy: -240.131875 where: bonds (distance) C4'-P energy: -39.881 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -56.143 Dist. restrs. and SS energy: -120.600 (S_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: 435 Temperature: 1.200000 Total energy: -861.730500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.730500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.530500 (E_RNA) where: Base-Base interactions energy: -512.170 where: short stacking energy: -215.262 Base-Backbone interact. energy: -0.739 local terms energy: -224.622400 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -56.053 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -744.979341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.979341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.379341 (E_RNA) where: Base-Base interactions energy: -413.880 where: short stacking energy: -175.369 Base-Backbone interact. energy: -0.296 local terms energy: -201.203717 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -46.823 flat angles C4'-P-C4' energy: -46.361 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: -129.600 (S_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: 435 Temperature: 1.300000 Total energy: -699.705170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.705170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.705170 (E_RNA) where: Base-Base interactions energy: -380.820 where: short stacking energy: -150.415 Base-Backbone interact. energy: -1.024 local terms energy: -191.861141 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -46.465 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -710.813382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.813382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.013382 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -165.705 Base-Backbone interact. energy: 4.488 local terms energy: -185.090952 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1062.027294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.027294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.427294 (E_RNA) where: Base-Base interactions energy: -643.649 where: short stacking energy: -273.894 Base-Backbone interact. energy: 0.869 local terms energy: -289.647089 where: bonds (distance) C4'-P energy: -54.717 bonds (distance) P-C4' energy: -58.037 flat angles C4'-P-C4' energy: -60.005 flat angles P-C4'-P energy: -43.940 tors. eta vs tors. theta energy: -72.948 Dist. restrs. and SS energy: -129.600 (S_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: 436 Temperature: 0.950000 Total energy: -1011.167209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.167209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.767209 (E_RNA) where: Base-Base interactions energy: -608.190 where: short stacking energy: -266.630 Base-Backbone interact. energy: -0.509 local terms energy: -289.068565 where: bonds (distance) C4'-P energy: -56.637 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -55.070 flat angles P-C4'-P energy: -49.813 tors. eta vs tors. theta energy: -76.712 Dist. restrs. and SS energy: -113.400 (S_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: 436 Temperature: 1.000000 Total energy: -953.063918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.063918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.463918 (E_RNA) where: Base-Base interactions energy: -560.725 where: short stacking energy: -234.623 Base-Backbone interact. energy: -0.882 local terms energy: -261.856460 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -60.267 Dist. restrs. and SS energy: -129.600 (S_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: 436 Temperature: 1.050000 Total energy: -974.274999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.274999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.674999 (E_RNA) where: Base-Base interactions energy: -566.526 where: short stacking energy: -248.086 Base-Backbone interact. energy: -0.051 local terms energy: -278.098103 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -57.354 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -73.505 Dist. restrs. and SS energy: -129.600 (S_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: 436 Temperature: 1.100000 Total energy: -892.198636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.198636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.598636 (E_RNA) where: Base-Base interactions energy: -525.406 where: short stacking energy: -219.563 Base-Backbone interact. energy: 0.027 local terms energy: -246.219658 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -60.443 Dist. restrs. and SS energy: -120.600 (S_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: 436 Temperature: 1.150000 Total energy: -890.653079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.653079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.653079 (E_RNA) where: Base-Base interactions energy: -523.673 where: short stacking energy: -219.079 Base-Backbone interact. energy: -0.542 local terms energy: -240.437439 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -50.297 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -68.260 Dist. restrs. and SS energy: -126.000 (S_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: 436 Temperature: 1.200000 Total energy: -858.555751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.555751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.755751 (E_RNA) where: Base-Base interactions energy: -482.336 where: short stacking energy: -195.754 Base-Backbone interact. energy: -1.035 local terms energy: -247.384995 where: bonds (distance) C4'-P energy: -55.818 bonds (distance) P-C4' energy: -54.255 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -756.917131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.917131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.117131 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -179.604 Base-Backbone interact. energy: 1.830 local terms energy: -212.184524 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -53.773 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -730.965318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.965318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.965318 (E_RNA) where: Base-Base interactions energy: -409.529 where: short stacking energy: -175.150 Base-Backbone interact. energy: -2.055 local terms energy: -193.381884 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: -126.000 (S_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: 436 Temperature: 1.350000 Total energy: -696.403164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.403164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.203164 (E_RNA) where: Base-Base interactions energy: -372.624 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.549 local terms energy: -199.030072 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1065.267924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.267924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.467924 (E_RNA) where: Base-Base interactions energy: -651.205 where: short stacking energy: -279.846 Base-Backbone interact. energy: -1.104 local terms energy: -285.159054 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -59.179 flat angles C4'-P-C4' energy: -62.882 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -70.649 Dist. restrs. and SS energy: -127.800 (S_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: 437 Temperature: 0.950000 Total energy: -998.989655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.989655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.389655 (E_RNA) where: Base-Base interactions energy: -612.467 where: short stacking energy: -277.048 Base-Backbone interact. energy: -1.242 local terms energy: -273.681255 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -57.181 flat angles C4'-P-C4' energy: -60.044 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -74.152 Dist. restrs. and SS energy: -111.600 (S_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: 437 Temperature: 1.000000 Total energy: -948.764545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.764545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.764545 (E_RNA) where: Base-Base interactions energy: -553.658 where: short stacking energy: -224.215 Base-Backbone interact. energy: -0.359 local terms energy: -268.747550 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -63.681 flat angles P-C4'-P energy: -40.417 tors. eta vs tors. theta energy: -66.754 Dist. restrs. and SS energy: -126.000 (S_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: 437 Temperature: 1.050000 Total energy: -948.386815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.386815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.386815 (E_RNA) where: Base-Base interactions energy: -564.651 where: short stacking energy: -236.949 Base-Backbone interact. energy: -2.107 local terms energy: -255.629283 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -39.384 tors. eta vs tors. theta energy: -62.554 Dist. restrs. and SS energy: -126.000 (S_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: 437 Temperature: 1.100000 Total energy: -934.594772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.594772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.394772 (E_RNA) where: Base-Base interactions energy: -546.692 where: short stacking energy: -238.788 Base-Backbone interact. energy: -0.451 local terms energy: -263.252475 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -55.717 flat angles C4'-P-C4' energy: -60.820 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -69.277 Dist. restrs. and SS energy: -124.200 (S_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: 437 Temperature: 1.150000 Total energy: -903.052287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.052287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.852287 (E_RNA) where: Base-Base interactions energy: -543.779 where: short stacking energy: -220.928 Base-Backbone interact. energy: -0.142 local terms energy: -234.930688 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -55.921 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -868.941504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.941504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.341504 (E_RNA) where: Base-Base interactions energy: -503.502 where: short stacking energy: -206.112 Base-Backbone interact. energy: -0.228 local terms energy: -235.611815 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -60.224 Dist. restrs. and SS energy: -129.600 (S_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: 437 Temperature: 1.250000 Total energy: -769.863944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.863944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.263944 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -182.356 Base-Backbone interact. energy: -0.468 local terms energy: -218.001718 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -57.685 flat angles C4'-P-C4' energy: -48.677 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -707.014623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.014623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.214623 (E_RNA) where: Base-Base interactions energy: -398.590 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.645 local terms energy: -179.979105 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -711.318855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.318855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.318855 (E_RNA) where: Base-Base interactions energy: -380.109 where: short stacking energy: -152.071 Base-Backbone interact. energy: -1.424 local terms energy: -203.785583 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1064.173568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.173568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.173568 (E_RNA) where: Base-Base interactions energy: -641.064 where: short stacking energy: -279.506 Base-Backbone interact. energy: 0.683 local terms energy: -297.792926 where: bonds (distance) C4'-P energy: -56.315 bonds (distance) P-C4' energy: -56.773 flat angles C4'-P-C4' energy: -65.232 flat angles P-C4'-P energy: -45.714 tors. eta vs tors. theta energy: -73.759 Dist. restrs. and SS energy: -126.000 (S_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: 438 Temperature: 0.950000 Total energy: -998.960897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.960897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.360897 (E_RNA) where: Base-Base interactions energy: -598.402 where: short stacking energy: -261.567 Base-Backbone interact. energy: -1.358 local terms energy: -287.601001 where: bonds (distance) C4'-P energy: -62.396 bonds (distance) P-C4' energy: -54.535 flat angles C4'-P-C4' energy: -60.465 flat angles P-C4'-P energy: -39.980 tors. eta vs tors. theta energy: -70.225 Dist. restrs. and SS energy: -111.600 (S_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: -982.574062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.574062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.774062 (E_RNA) where: Base-Base interactions energy: -572.286 where: short stacking energy: -255.126 Base-Backbone interact. energy: -0.504 local terms energy: -281.984084 where: bonds (distance) C4'-P energy: -51.429 bonds (distance) P-C4' energy: -58.589 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -78.591 Dist. restrs. and SS energy: -127.800 (S_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: 438 Temperature: 1.050000 Total energy: -962.482435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.482435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.882435 (E_RNA) where: Base-Base interactions energy: -558.892 where: short stacking energy: -253.928 Base-Backbone interact. energy: -0.719 local terms energy: -273.271501 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -59.462 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -70.387 Dist. restrs. and SS energy: -129.600 (S_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: 438 Temperature: 1.100000 Total energy: -929.135088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.135088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.935088 (E_RNA) where: Base-Base interactions energy: -554.900 where: short stacking energy: -236.706 Base-Backbone interact. energy: -0.187 local terms energy: -249.848135 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -36.104 tors. eta vs tors. theta energy: -59.174 Dist. restrs. and SS energy: -124.200 (S_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: -904.752741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.752741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.952741 (E_RNA) where: Base-Base interactions energy: -533.441 where: short stacking energy: -231.485 Base-Backbone interact. energy: -1.682 local terms energy: -241.829410 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -62.891 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -763.619364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.619364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.819364 (E_RNA) where: Base-Base interactions energy: -427.965 where: short stacking energy: -192.133 Base-Backbone interact. energy: -1.328 local terms energy: -206.526381 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -855.270185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.270185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.470185 (E_RNA) where: Base-Base interactions energy: -501.528 where: short stacking energy: -215.187 Base-Backbone interact. energy: 0.285 local terms energy: -226.227515 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -57.426 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -58.509 Dist. restrs. and SS energy: -127.800 (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: 438 Temperature: 1.300000 Total energy: -727.214865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.214865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.014865 (E_RNA) where: Base-Base interactions energy: -405.781 where: short stacking energy: -169.692 Base-Backbone interact. energy: 2.361 local terms energy: -199.594558 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: -124.200 (S_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: 438 Temperature: 1.350000 Total energy: -699.776934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.776934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.176934 (E_RNA) where: Base-Base interactions energy: -380.606 where: short stacking energy: -153.613 Base-Backbone interact. energy: 0.379 local terms energy: -189.950108 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1051.656605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.656605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.856605 (E_RNA) where: Base-Base interactions energy: -634.972 where: short stacking energy: -264.429 Base-Backbone interact. energy: 0.562 local terms energy: -289.446493 where: bonds (distance) C4'-P energy: -58.754 bonds (distance) P-C4' energy: -57.645 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -44.437 tors. eta vs tors. theta energy: -66.944 Dist. restrs. and SS energy: -127.800 (S_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: 439 Temperature: 0.950000 Total energy: -1022.019136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.019136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.419136 (E_RNA) where: Base-Base interactions energy: -621.867 where: short stacking energy: -266.609 Base-Backbone interact. energy: -1.530 local terms energy: -287.023066 where: bonds (distance) C4'-P energy: -57.175 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -63.277 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -82.214 Dist. restrs. and SS energy: -111.600 (S_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: 439 Temperature: 1.000000 Total energy: -965.046755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.046755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.246755 (E_RNA) where: Base-Base interactions energy: -578.263 where: short stacking energy: -262.847 Base-Backbone interact. energy: -0.301 local terms energy: -258.683022 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -65.812 Dist. restrs. and SS energy: -127.800 (S_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: 439 Temperature: 1.050000 Total energy: -943.349980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.349980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.549980 (E_RNA) where: Base-Base interactions energy: -556.298 where: short stacking energy: -244.997 Base-Backbone interact. energy: -0.831 local terms energy: -258.421391 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -58.240 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -63.382 Dist. restrs. and SS energy: -127.800 (S_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: 439 Temperature: 1.100000 Total energy: -934.396888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.396888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.596888 (E_RNA) where: Base-Base interactions energy: -551.291 where: short stacking energy: -237.243 Base-Backbone interact. energy: -1.895 local terms energy: -253.411058 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -65.027 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -66.398 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -885.549930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.549930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.349930 (E_RNA) where: Base-Base interactions energy: -514.445 where: short stacking energy: -223.921 Base-Backbone interact. energy: -1.103 local terms energy: -245.802772 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -36.607 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -782.955320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.955320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.155320 (E_RNA) where: Base-Base interactions energy: -427.723 where: short stacking energy: -189.678 Base-Backbone interact. energy: 0.134 local terms energy: -227.565998 where: bonds (distance) C4'-P energy: -56.682 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -739.695427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.695427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.895427 (E_RNA) where: Base-Base interactions energy: -420.792 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.086 local terms energy: -191.017406 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -847.278703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.278703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.478703 (E_RNA) where: Base-Base interactions energy: -501.431 where: short stacking energy: -203.380 Base-Backbone interact. energy: -0.514 local terms energy: -217.533273 where: bonds (distance) C4'-P energy: -51.615 bonds (distance) P-C4' energy: -38.034 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -53.137 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -714.337411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.337411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.537411 (E_RNA) where: Base-Base interactions energy: -403.035 where: short stacking energy: -166.283 Base-Backbone interact. energy: 1.606 local terms energy: -185.109169 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1023.305238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.305238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.705238 (E_RNA) where: Base-Base interactions energy: -622.355 where: short stacking energy: -285.070 Base-Backbone interact. energy: -1.215 local terms energy: -288.135254 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -51.796 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -84.190 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1031.842227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.842227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.242227 (E_RNA) where: Base-Base interactions energy: -629.072 where: short stacking energy: -250.919 Base-Backbone interact. energy: 0.748 local terms energy: -273.918067 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -45.655 tors. eta vs tors. theta energy: -75.074 Dist. restrs. and SS energy: -129.600 (S_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: 440 Temperature: 1.000000 Total energy: -956.203883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.203883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.403883 (E_RNA) where: Base-Base interactions energy: -566.921 where: short stacking energy: -259.453 Base-Backbone interact. energy: -0.626 local terms energy: -260.856337 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -54.581 flat angles C4'-P-C4' energy: -56.042 flat angles P-C4'-P energy: -45.244 tors. eta vs tors. theta energy: -65.225 Dist. restrs. and SS energy: -127.800 (S_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: 440 Temperature: 1.050000 Total energy: -955.025829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.025829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.425829 (E_RNA) where: Base-Base interactions energy: -569.315 where: short stacking energy: -246.622 Base-Backbone interact. energy: -1.021 local terms energy: -255.090012 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -55.953 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -64.477 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -913.701126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.701126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.701126 (E_RNA) where: Base-Base interactions energy: -533.577 where: short stacking energy: -210.264 Base-Backbone interact. energy: -1.470 local terms energy: -252.654127 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -59.702 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -58.092 Dist. restrs. and SS energy: -126.000 (S_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: 440 Temperature: 1.150000 Total energy: -915.416700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.416700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.416700 (E_RNA) where: Base-Base interactions energy: -518.651 where: short stacking energy: -230.334 Base-Backbone interact. energy: -0.696 local terms energy: -270.069667 where: bonds (distance) C4'-P energy: -57.346 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -41.372 tors. eta vs tors. theta energy: -71.090 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -759.559645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.559645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.759645 (E_RNA) where: Base-Base interactions energy: -441.834 where: short stacking energy: -202.100 Base-Backbone interact. energy: -1.281 local terms energy: -188.644629 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -742.702850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.702850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.902850 (E_RNA) where: Base-Base interactions energy: -402.865 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.849 local terms energy: -211.189222 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -54.455 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -829.261313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.261313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.261313 (E_RNA) where: Base-Base interactions energy: -459.326 where: short stacking energy: -180.909 Base-Backbone interact. energy: 0.212 local terms energy: -244.146756 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: -126.000 (S_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: 440 Temperature: 1.350000 Total energy: -688.956839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.956839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.356839 (E_RNA) where: Base-Base interactions energy: -367.956 where: short stacking energy: -158.973 Base-Backbone interact. energy: 0.446 local terms energy: -191.847222 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1033.670599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.670599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.670599 (E_RNA) where: Base-Base interactions energy: -634.253 where: short stacking energy: -281.502 Base-Backbone interact. energy: -0.408 local terms energy: -291.009412 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -57.209 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -44.060 tors. eta vs tors. theta energy: -79.848 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1033.987050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.987050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.187050 (E_RNA) where: Base-Base interactions energy: -633.875 where: short stacking energy: -263.888 Base-Backbone interact. energy: -0.296 local terms energy: -272.016516 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -58.742 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -68.428 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -970.302904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.302904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.702904 (E_RNA) where: Base-Base interactions energy: -568.353 where: short stacking energy: -259.809 Base-Backbone interact. energy: -0.082 local terms energy: -272.268139 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -57.257 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -64.303 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -966.701869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.701869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.101869 (E_RNA) where: Base-Base interactions energy: -589.434 where: short stacking energy: -238.968 Base-Backbone interact. energy: -0.483 local terms energy: -247.185040 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -73.316 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -922.895161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.895161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.095161 (E_RNA) where: Base-Base interactions energy: -536.919 where: short stacking energy: -229.452 Base-Backbone interact. energy: -1.124 local terms energy: -257.052371 where: bonds (distance) C4'-P energy: -46.915 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -56.761 flat angles P-C4'-P energy: -45.181 tors. eta vs tors. theta energy: -55.655 Dist. restrs. and SS energy: -127.800 (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: 3 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -915.663343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.663343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.063343 (E_RNA) where: Base-Base interactions energy: -550.232 where: short stacking energy: -241.669 Base-Backbone interact. energy: 0.337 local terms energy: -236.168226 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -64.666 Dist. restrs. and SS energy: -129.600 (S_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: 441 Temperature: 1.200000 Total energy: -779.544833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.544833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.744833 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -192.001 Base-Backbone interact. energy: -0.310 local terms energy: -226.210037 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -53.999 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -843.783986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.783986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.183986 (E_RNA) where: Base-Base interactions energy: -493.332 where: short stacking energy: -200.761 Base-Backbone interact. energy: -0.951 local terms energy: -219.901140 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -737.287699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.287699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.687699 (E_RNA) where: Base-Base interactions energy: -401.182 where: short stacking energy: -158.052 Base-Backbone interact. energy: -1.136 local terms energy: -205.370335 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -60.053 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -35.138 Dist. restrs. and SS energy: -129.600 (S_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: 441 Temperature: 1.350000 Total energy: -691.742992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.742992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.742992 (E_RNA) where: Base-Base interactions energy: -382.936 where: short stacking energy: -152.723 Base-Backbone interact. energy: -0.245 local terms energy: -182.562243 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -46.099 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1049.203348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.203348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.603348 (E_RNA) where: Base-Base interactions energy: -634.486 where: short stacking energy: -267.025 Base-Backbone interact. energy: 0.106 local terms energy: -285.223939 where: bonds (distance) C4'-P energy: -57.032 bonds (distance) P-C4' energy: -52.664 flat angles C4'-P-C4' energy: -60.379 flat angles P-C4'-P energy: -39.319 tors. eta vs tors. theta energy: -75.830 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1012.772466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.772466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.972466 (E_RNA) where: Base-Base interactions energy: -620.496 where: short stacking energy: -267.525 Base-Backbone interact. energy: -1.078 local terms energy: -281.398400 where: bonds (distance) C4'-P energy: -46.967 bonds (distance) P-C4' energy: -51.952 flat angles C4'-P-C4' energy: -64.839 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -75.891 Dist. restrs. and SS energy: -109.800 (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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -997.066589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.066589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.266589 (E_RNA) where: Base-Base interactions energy: -584.971 where: short stacking energy: -258.367 Base-Backbone interact. energy: -0.924 local terms energy: -283.371386 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -64.299 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -75.327 Dist. restrs. and SS energy: -127.800 (S_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: 442 Temperature: 1.050000 Total energy: -924.121760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.121760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.321760 (E_RNA) where: Base-Base interactions energy: -542.485 where: short stacking energy: -238.309 Base-Backbone interact. energy: -0.959 local terms energy: -252.878013 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -57.803 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -63.656 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -931.058888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.058888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.458888 (E_RNA) where: Base-Base interactions energy: -546.699 where: short stacking energy: -232.395 Base-Backbone interact. energy: 0.175 local terms energy: -254.935161 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -59.268 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -61.949 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -895.237982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.237982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.237982 (E_RNA) where: Base-Base interactions energy: -535.258 where: short stacking energy: -223.251 Base-Backbone interact. energy: 3.153 local terms energy: -237.132996 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -63.186 Dist. restrs. and SS energy: -126.000 (S_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: 442 Temperature: 1.200000 Total energy: -897.392719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.392719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.392719 (E_RNA) where: Base-Base interactions energy: -530.323 where: short stacking energy: -220.807 Base-Backbone interact. energy: -0.415 local terms energy: -240.654820 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -57.299 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -56.376 Dist. restrs. and SS energy: -126.000 (S_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: 442 Temperature: 1.250000 Total energy: -757.341998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.341998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.541998 (E_RNA) where: Base-Base interactions energy: -415.809 where: short stacking energy: -173.109 Base-Backbone interact. energy: 1.334 local terms energy: -215.067325 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -56.668 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -41.525 Dist. restrs. and SS energy: -127.800 (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: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -714.294794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.294794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.894794 (E_RNA) where: Base-Base interactions energy: -376.647 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.490 local terms energy: -214.757882 where: bonds (distance) C4'-P energy: -52.370 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -56.193 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: -122.400 (S_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: 442 Temperature: 1.350000 Total energy: -704.040748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.040748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.040748 (E_RNA) where: Base-Base interactions energy: -386.871 where: short stacking energy: -162.540 Base-Backbone interact. energy: 2.781 local terms energy: -193.950916 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1039.894474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.894474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.294474 (E_RNA) where: Base-Base interactions energy: -637.991 where: short stacking energy: -266.644 Base-Backbone interact. energy: -0.098 local terms energy: -272.205034 where: bonds (distance) C4'-P energy: -51.655 bonds (distance) P-C4' energy: -53.172 flat angles C4'-P-C4' energy: -61.022 flat angles P-C4'-P energy: -37.474 tors. eta vs tors. theta energy: -68.881 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1036.204371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.204371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.604371 (E_RNA) where: Base-Base interactions energy: -616.761 where: short stacking energy: -258.704 Base-Backbone interact. energy: -1.386 local terms energy: -288.457425 where: bonds (distance) C4'-P energy: -55.808 bonds (distance) P-C4' energy: -53.225 flat angles C4'-P-C4' energy: -61.885 flat angles P-C4'-P energy: -45.634 tors. eta vs tors. theta energy: -71.905 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -984.001366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.001366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.401366 (E_RNA) where: Base-Base interactions energy: -596.615 where: short stacking energy: -266.149 Base-Backbone interact. energy: -0.752 local terms energy: -275.034824 where: bonds (distance) C4'-P energy: -53.746 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -77.533 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -955.530648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.530648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.730648 (E_RNA) where: Base-Base interactions energy: -551.314 where: short stacking energy: -238.416 Base-Backbone interact. energy: -0.537 local terms energy: -275.879635 where: bonds (distance) C4'-P energy: -54.510 bonds (distance) P-C4' energy: -56.903 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -40.409 tors. eta vs tors. theta energy: -69.679 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -910.446059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.446059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.446059 (E_RNA) where: Base-Base interactions energy: -540.865 where: short stacking energy: -236.911 Base-Backbone interact. energy: -1.546 local terms energy: -242.034826 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -39.854 tors. eta vs tors. theta energy: -56.080 Dist. restrs. and SS energy: -126.000 (S_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: 443 Temperature: 1.150000 Total energy: -923.371996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.371996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.571996 (E_RNA) where: Base-Base interactions energy: -549.611 where: short stacking energy: -233.450 Base-Backbone interact. energy: -0.161 local terms energy: -245.800228 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -859.837176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.837176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.037176 (E_RNA) where: Base-Base interactions energy: -481.244 where: short stacking energy: -198.342 Base-Backbone interact. energy: -1.092 local terms energy: -249.701347 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -62.828 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -55.665 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -759.741173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.741173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.141173 (E_RNA) where: Base-Base interactions energy: -417.859 where: short stacking energy: -177.250 Base-Backbone interact. energy: -0.913 local terms energy: -211.369193 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: -129.600 (S_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: 443 Temperature: 1.300000 Total energy: -754.965116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.965116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.965116 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -167.059 Base-Backbone interact. energy: 1.083 local terms energy: -195.975108 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: -126.000 (S_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: 443 Temperature: 1.350000 Total energy: -690.784594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.784594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.384594 (E_RNA) where: Base-Base interactions energy: -369.073 where: short stacking energy: -146.509 Base-Backbone interact. energy: 4.529 local terms energy: -203.841042 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: -122.400 (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: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1052.244474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.244474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.444474 (E_RNA) where: Base-Base interactions energy: -634.591 where: short stacking energy: -279.943 Base-Backbone interact. energy: -0.792 local terms energy: -289.061294 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -60.568 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -79.757 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1031.108706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.108706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.508706 (E_RNA) where: Base-Base interactions energy: -620.793 where: short stacking energy: -260.441 Base-Backbone interact. energy: -1.141 local terms energy: -279.574842 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -63.779 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -69.826 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -977.777749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.777749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.177749 (E_RNA) where: Base-Base interactions energy: -585.190 where: short stacking energy: -256.779 Base-Backbone interact. energy: -0.795 local terms energy: -280.191989 where: bonds (distance) C4'-P energy: -48.875 bonds (distance) P-C4' energy: -60.667 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -78.649 Dist. restrs. and SS energy: -111.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -956.251311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.251311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.451311 (E_RNA) where: Base-Base interactions energy: -581.483 where: short stacking energy: -250.459 Base-Backbone interact. energy: -1.059 local terms energy: -245.909356 where: bonds (distance) C4'-P energy: -52.724 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -65.096 Dist. restrs. and SS energy: -127.800 (S_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: 444 Temperature: 1.100000 Total energy: -931.911569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.911569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.911569 (E_RNA) where: Base-Base interactions energy: -556.357 where: short stacking energy: -240.109 Base-Backbone interact. energy: 1.431 local terms energy: -250.985659 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -66.801 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -915.783453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.783453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.183453 (E_RNA) where: Base-Base interactions energy: -542.261 where: short stacking energy: -237.001 Base-Backbone interact. energy: 1.115 local terms energy: -245.037570 where: bonds (distance) C4'-P energy: -54.315 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -883.440866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.440866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.440866 (E_RNA) where: Base-Base interactions energy: -536.097 where: short stacking energy: -215.227 Base-Backbone interact. energy: -1.338 local terms energy: -220.005343 where: bonds (distance) C4'-P energy: -47.387 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -33.763 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -731.150917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.150917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.950917 (E_RNA) where: Base-Base interactions energy: -386.790 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.687 local terms energy: -219.474397 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: -124.200 (S_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: -773.955578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.955578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.355578 (E_RNA) where: Base-Base interactions energy: -451.668 where: short stacking energy: -189.347 Base-Backbone interact. energy: 1.841 local terms energy: -194.528226 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: -129.600 (S_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: 444 Temperature: 1.350000 Total energy: -699.970861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.970861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.970861 (E_RNA) where: Base-Base interactions energy: -383.931 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.314 local terms energy: -189.726477 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1049.889054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.889054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.289054 (E_RNA) where: Base-Base interactions energy: -623.423 where: short stacking energy: -268.358 Base-Backbone interact. energy: 1.441 local terms energy: -298.307650 where: bonds (distance) C4'-P energy: -56.711 bonds (distance) P-C4' energy: -57.823 flat angles C4'-P-C4' energy: -61.093 flat angles P-C4'-P energy: -45.709 tors. eta vs tors. theta energy: -76.971 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1034.177977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.177977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.577977 (E_RNA) where: Base-Base interactions energy: -641.290 where: short stacking energy: -268.134 Base-Backbone interact. energy: -0.721 local terms energy: -262.567002 where: bonds (distance) C4'-P energy: -49.326 bonds (distance) P-C4' energy: -50.354 flat angles C4'-P-C4' energy: -54.853 flat angles P-C4'-P energy: -39.927 tors. eta vs tors. theta energy: -68.106 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -979.000198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.000198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.200198 (E_RNA) where: Base-Base interactions energy: -584.822 where: short stacking energy: -258.169 Base-Backbone interact. energy: -0.357 local terms energy: -284.021228 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -39.190 tors. eta vs tors. theta energy: -71.057 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -938.767658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.767658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.167658 (E_RNA) where: Base-Base interactions energy: -558.373 where: short stacking energy: -235.608 Base-Backbone interact. energy: 0.280 local terms energy: -251.075217 where: bonds (distance) C4'-P energy: -48.639 bonds (distance) P-C4' energy: -56.076 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -65.231 Dist. restrs. and SS energy: -129.600 (S_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: -942.579473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.579473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.579473 (E_RNA) where: Base-Base interactions energy: -557.541 where: short stacking energy: -229.092 Base-Backbone interact. energy: -0.526 local terms energy: -258.512869 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -59.349 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -65.388 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -904.213545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.213545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.213545 (E_RNA) where: Base-Base interactions energy: -532.980 where: short stacking energy: -203.146 Base-Backbone interact. energy: 1.673 local terms energy: -246.907243 where: bonds (distance) C4'-P energy: -54.930 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -57.430 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -853.150422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.150422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.350422 (E_RNA) where: Base-Base interactions energy: -517.698 where: short stacking energy: -206.551 Base-Backbone interact. energy: -0.488 local terms energy: -207.164640 where: bonds (distance) C4'-P energy: -55.328 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -770.580082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.580082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.580083 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -167.457 Base-Backbone interact. energy: -1.027 local terms energy: -217.732775 where: bonds (distance) C4'-P energy: -49.412 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -742.510651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.510651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.110651 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -162.785 Base-Backbone interact. energy: 2.679 local terms energy: -199.706173 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -54.110 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: -122.400 (S_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: 445 Temperature: 1.350000 Total energy: -731.700890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.700890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.100890 (E_RNA) where: Base-Base interactions energy: -412.135 where: short stacking energy: -167.787 Base-Backbone interact. energy: -1.427 local terms energy: -188.538537 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -48.403 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1045.130579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.130579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.530579 (E_RNA) where: Base-Base interactions energy: -636.153 where: short stacking energy: -271.965 Base-Backbone interact. energy: -0.458 local terms energy: -278.919653 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -62.119 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -74.381 Dist. restrs. and SS energy: -129.600 (S_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: -1040.338977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.338977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.538977 (E_RNA) where: Base-Base interactions energy: -613.352 where: short stacking energy: -246.222 Base-Backbone interact. energy: -0.827 local terms energy: -298.359721 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -59.576 flat angles C4'-P-C4' energy: -64.316 flat angles P-C4'-P energy: -44.612 tors. eta vs tors. theta energy: -74.153 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -982.564224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.564224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.564224 (E_RNA) where: Base-Base interactions energy: -594.207 where: short stacking energy: -267.642 Base-Backbone interact. energy: -0.994 local terms energy: -279.363365 where: bonds (distance) C4'-P energy: -55.860 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -75.582 Dist. restrs. and SS energy: -108.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -960.300196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.300196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.500196 (E_RNA) where: Base-Base interactions energy: -573.007 where: short stacking energy: -241.951 Base-Backbone interact. energy: 0.612 local terms energy: -260.105904 where: bonds (distance) C4'-P energy: -51.767 bonds (distance) P-C4' energy: -46.832 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -68.252 Dist. restrs. and SS energy: -127.800 (S_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: 446 Temperature: 1.100000 Total energy: -942.402380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.402380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.402380 (E_RNA) where: Base-Base interactions energy: -544.479 where: short stacking energy: -228.802 Base-Backbone interact. energy: -0.677 local terms energy: -271.246435 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -61.002 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -40.955 tors. eta vs tors. theta energy: -69.817 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -908.130971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.130971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.530971 (E_RNA) where: Base-Base interactions energy: -549.464 where: short stacking energy: -223.486 Base-Backbone interact. energy: 4.363 local terms energy: -233.429180 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -32.561 tors. eta vs tors. theta energy: -58.641 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -877.368879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.368879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.168879 (E_RNA) where: Base-Base interactions energy: -505.582 where: short stacking energy: -209.725 Base-Backbone interact. energy: 0.338 local terms energy: -247.925571 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -49.055 flat angles C4'-P-C4' energy: -60.687 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -742.322497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.322497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.322497 (E_RNA) where: Base-Base interactions energy: -403.728 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.052 local terms energy: -212.543017 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: -126.000 (S_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: 446 Temperature: 1.300000 Total energy: -729.939229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.939229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.139229 (E_RNA) where: Base-Base interactions energy: -408.156 where: short stacking energy: -160.839 Base-Backbone interact. energy: 5.878 local terms energy: -208.861492 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -694.547846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.547846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.747846 (E_RNA) where: Base-Base interactions energy: -396.755 where: short stacking energy: -145.783 Base-Backbone interact. energy: 0.798 local terms energy: -170.791551 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/VHL_NU4-cc6e9c96_01 DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1055.181394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.181394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.581394 (E_RNA) where: Base-Base interactions energy: -633.785 where: short stacking energy: -265.709 Base-Backbone interact. energy: -0.539 local terms energy: -291.257554 where: bonds (distance) C4'-P energy: -52.564 bonds (distance) P-C4' energy: -58.099 flat angles C4'-P-C4' energy: -63.460 flat angles P-C4'-P energy: -45.408 tors. eta vs tors. theta energy: -71.727 Dist. restrs. and SS energy: -129.600 (S_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: -1013.193291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.193291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.593291 (E_RNA) where: Base-Base interactions energy: -604.104 where: short stacking energy: -249.104 Base-Backbone interact. energy: -0.955 local terms energy: -278.533620 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -54.121 flat angles C4'-P-C4' energy: -65.945 flat angles P-C4'-P energy: -40.393 tors. eta vs tors. theta energy: -69.087 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -986.753914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.753914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.953914 (E_RNA) where: Base-Base interactions energy: -608.795 where: short stacking energy: -253.010 Base-Backbone interact. energy: -0.838 local terms energy: -267.320779 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -50.875 flat angles C4'-P-C4' energy: -59.400 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -76.880 Dist. restrs. and SS energy: -109.800 (S_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: 447 Temperature: 1.050000 Total energy: -949.139801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.139801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.339801 (E_RNA) where: Base-Base interactions energy: -564.370 where: short stacking energy: -241.225 Base-Backbone interact. energy: 0.489 local terms energy: -257.458918 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -57.041 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -64.767 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -935.596574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.596574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.796574 (E_RNA) where: Base-Base interactions energy: -552.043 where: short stacking energy: -238.136 Base-Backbone interact. energy: 0.344 local terms energy: -256.097667 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -64.768 Dist. restrs. and SS energy: -127.800 (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: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -905.754001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.754001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.954001 (E_RNA) where: Base-Base interactions energy: -534.887 where: short stacking energy: -230.105 Base-Backbone interact. energy: -1.340 local terms energy: -241.726635 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -61.091 flat angles P-C4'-P energy: -38.658 tors. eta vs tors. theta energy: -57.390 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -865.922923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.922923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.122923 (E_RNA) where: Base-Base interactions energy: -500.957 where: short stacking energy: -204.345 Base-Backbone interact. energy: -1.365 local terms energy: -235.801428 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -57.705 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -758.454324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.454324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.454324 (E_RNA) where: Base-Base interactions energy: -427.015 where: short stacking energy: -183.311 Base-Backbone interact. energy: -0.006 local terms energy: -205.434226 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: -126.000 (S_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: 447 Temperature: 1.300000 Total energy: -731.432886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.432886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.632886 (E_RNA) where: Base-Base interactions energy: -404.210 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.375 local terms energy: -208.048617 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: -118.800 (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: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -716.334333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.334333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.334333 (E_RNA) where: Base-Base interactions energy: -402.780 where: short stacking energy: -156.808 Base-Backbone interact. energy: 2.625 local terms energy: -190.179072 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE