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_nu6-3f6ce415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_nu6-3f6ce415/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU 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: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 66, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 46, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 37, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 82 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_nu6-3f6ce415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_nu6-3f6ce415/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU 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: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 66, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 46, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 37, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 82 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_nu6-3f6ce415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_nu6-3f6ce415/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU 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: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 66, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 46, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 37, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 82 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_nu6-3f6ce415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_nu6-3f6ce415/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU 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: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 66, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 46, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 37, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 82 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_nu6-3f6ce415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_nu6-3f6ce415/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU 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: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 66, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 46, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 37, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 82 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_nu6-3f6ce415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_nu6-3f6ce415/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU 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: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 66, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 46, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 37, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 82 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_nu6-3f6ce415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_nu6-3f6ce415/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU 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: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 66, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 46, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 37, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 82 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_nu6-3f6ce415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_nu6-3f6ce415/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU 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: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 66, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 46, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 37, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 82 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_nu6-3f6ce415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_nu6-3f6ce415/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU 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: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 66, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 46, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 37, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 82 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_nu6-3f6ce415/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VHL_nu6-3f6ce415/inputs/seq.fa: 1 curr_seq: _CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGUGCGUGAUCGUCAAGUGUAUGGCAUUACCUAAGGACCGUCGCUGUUCGUAUGUAUAAGCCGUGAGAGACUCCAACCGUCGGAU 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: 5, chain1: 0, <---> nucl2: 10, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 10 nucl1: 4, chain1: 0, <---> nucl2: 11, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 11 nucl1: 3, chain1: 0, <---> nucl2: 13, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 13 nucl1: 2, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 23, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 22, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 66, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 65, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 64, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 47, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 46, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 45, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 42, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 41, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 39, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 38, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 37, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 82 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: -331.780084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.780084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.780084 (E_RNA) where: Base-Base interactions energy: -0.684 where: short stacking energy: -0.684 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: -331.780084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.780084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.780084 (E_RNA) where: Base-Base interactions energy: -0.684 where: short stacking energy: -0.684 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: -331.780084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.780084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.780084 (E_RNA) where: Base-Base interactions energy: -0.684 where: short stacking energy: -0.684 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: -331.780084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.780084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.780084 (E_RNA) where: Base-Base interactions energy: -0.684 where: short stacking energy: -0.684 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: -331.780084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.780084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.780084 (E_RNA) where: Base-Base interactions energy: -0.684 where: short stacking energy: -0.684 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: -331.780084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.780084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.780084 (E_RNA) where: Base-Base interactions energy: -0.684 where: short stacking energy: -0.684 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: -331.780084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.780084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.780084 (E_RNA) where: Base-Base interactions energy: -0.684 where: short stacking energy: -0.684 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: -331.780084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.780084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.780084 (E_RNA) where: Base-Base interactions energy: -0.684 where: short stacking energy: -0.684 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: -331.780084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.780084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.780084 (E_RNA) where: Base-Base interactions energy: -0.684 where: short stacking energy: -0.684 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: -331.780084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.780084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.780084 (E_RNA) where: Base-Base interactions energy: -0.684 where: short stacking energy: -0.684 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: -467.513499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.513499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.513499 (E_RNA) where: Base-Base interactions energy: -220.553 where: short stacking energy: -201.355 Base-Backbone interact. energy: -0.142 local terms energy: -246.818705 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -62.630 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -522.738982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.738982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.738982 (E_RNA) where: Base-Base interactions energy: -293.348 where: short stacking energy: -193.370 Base-Backbone interact. energy: -0.296 local terms energy: -229.095143 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -41.575 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -414.555310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.555310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.755310 (E_RNA) where: Base-Base interactions energy: -207.311 where: short stacking energy: -162.329 Base-Backbone interact. energy: 0.230 local terms energy: -205.674375 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -59.405 flat angles C4'-P-C4' energy: -49.993 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -23.989 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -375.727433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.727433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.327433 (E_RNA) where: Base-Base interactions energy: -174.616 where: short stacking energy: -148.199 Base-Backbone interact. energy: -0.491 local terms energy: -186.221286 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -25.858 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -350.280299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.280299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.080299 (E_RNA) where: Base-Base interactions energy: -136.851 where: short stacking energy: -126.504 Base-Backbone interact. energy: -0.454 local terms energy: -205.774543 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -47.025 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -31.467 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -338.368387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.368387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.568387 (E_RNA) where: Base-Base interactions energy: -125.905 where: short stacking energy: -117.035 Base-Backbone interact. energy: -0.262 local terms energy: -210.401659 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -55.325 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -17.686 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -369.567890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.567890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.167890 (E_RNA) where: Base-Base interactions energy: -170.993 where: short stacking energy: -105.691 Base-Backbone interact. energy: 0.222 local terms energy: -166.396834 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -50.588 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -8.315 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -333.146349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.146349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.146349 (E_RNA) where: Base-Base interactions energy: -12.955 where: short stacking energy: -12.955 Base-Backbone interact. energy: -0.000 local terms energy: -320.191114 where: bonds (distance) C4'-P energy: -78.233 bonds (distance) P-C4' energy: -71.136 flat angles C4'-P-C4' energy: -62.178 flat angles P-C4'-P energy: -70.163 tors. eta vs tors. theta energy: -38.481 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -336.377116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.377116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.377116 (E_RNA) where: Base-Base interactions energy: -29.212 where: short stacking energy: -29.212 Base-Backbone interact. energy: -0.000 local terms energy: -307.165216 where: bonds (distance) C4'-P energy: -71.072 bonds (distance) P-C4' energy: -65.969 flat angles C4'-P-C4' energy: -63.695 flat angles P-C4'-P energy: -68.524 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -333.274417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.274417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.274417 (E_RNA) where: Base-Base interactions energy: -13.529 where: short stacking energy: -13.529 Base-Backbone interact. energy: -0.000 local terms energy: -319.745192 where: bonds (distance) C4'-P energy: -78.793 bonds (distance) P-C4' energy: -71.048 flat angles C4'-P-C4' energy: -60.925 flat angles P-C4'-P energy: -70.584 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -498.896617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.896617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.096617 (E_RNA) where: Base-Base interactions energy: -232.101 where: short stacking energy: -184.231 Base-Backbone interact. energy: 1.015 local terms energy: -257.010629 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -54.972 flat angles C4'-P-C4' energy: -61.794 flat angles P-C4'-P energy: -44.078 tors. eta vs tors. theta energy: -49.713 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -601.525925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.525925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.525925 (E_RNA) where: Base-Base interactions energy: -342.727 where: short stacking energy: -210.162 Base-Backbone interact. energy: -0.072 local terms energy: -258.726501 where: bonds (distance) C4'-P energy: -55.430 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -62.955 flat angles P-C4'-P energy: -38.085 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -431.402565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.402565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.402565 (E_RNA) where: Base-Base interactions energy: -232.536 where: short stacking energy: -182.599 Base-Backbone interact. energy: 0.884 local terms energy: -199.750707 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -456.626195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.626195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.626195 (E_RNA) where: Base-Base interactions energy: -214.616 where: short stacking energy: -151.502 Base-Backbone interact. energy: -0.606 local terms energy: -205.404612 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -54.965 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -37.207 tors. eta vs tors. theta energy: -21.243 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -469.437395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.437395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.637395 (E_RNA) where: Base-Base interactions energy: -248.361 where: short stacking energy: -138.016 Base-Backbone interact. energy: -2.410 local terms energy: -180.866352 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -18.081 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -427.850647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.850647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.650647 (E_RNA) where: Base-Base interactions energy: -193.829 where: short stacking energy: -102.311 Base-Backbone interact. energy: 2.374 local terms energy: -193.195172 where: bonds (distance) C4'-P energy: -49.779 bonds (distance) P-C4' energy: -57.848 flat angles C4'-P-C4' energy: -49.842 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: -43.200 (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: 3 Temperature: 1.200000 Total energy: -358.444966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.444966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.644966 (E_RNA) where: Base-Base interactions energy: -184.178 where: short stacking energy: -114.874 Base-Backbone interact. energy: -2.355 local terms energy: -170.112269 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -14.267 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -322.655755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.655755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.455755 (E_RNA) where: Base-Base interactions energy: -137.173 where: short stacking energy: -84.976 Base-Backbone interact. energy: -1.921 local terms energy: -167.361675 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -5.340 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -304.193533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.193533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.593533 (E_RNA) where: Base-Base interactions energy: -126.952 where: short stacking energy: -60.644 Base-Backbone interact. energy: -1.903 local terms energy: -144.737666 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -40.078 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: 8.657 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -316.793083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.793083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.393083 (E_RNA) where: Base-Base interactions energy: -150.354 where: short stacking energy: -89.624 Base-Backbone interact. energy: -0.588 local terms energy: -142.451061 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -3.829 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: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -627.718484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.718484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.718484 (E_RNA) where: Base-Base interactions energy: -360.896 where: short stacking energy: -203.804 Base-Backbone interact. energy: -0.502 local terms energy: -266.320686 where: bonds (distance) C4'-P energy: -58.930 bonds (distance) P-C4' energy: -64.157 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -58.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -547.269088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.269088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.669088 (E_RNA) where: Base-Base interactions energy: -288.027 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.892 local terms energy: -218.750433 where: bonds (distance) C4'-P energy: -49.193 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -63.527 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -30.136 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: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -513.452982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.452982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.052982 (E_RNA) where: Base-Base interactions energy: -246.600 where: short stacking energy: -147.858 Base-Backbone interact. energy: -0.523 local terms energy: -224.930308 where: bonds (distance) C4'-P energy: -61.735 bonds (distance) P-C4' energy: -56.069 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -18.437 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -467.212083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.212083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.012083 (E_RNA) where: Base-Base interactions energy: -246.071 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.904 local terms energy: -204.037058 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -26.688 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: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -543.171181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.171181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.171181 (E_RNA) where: Base-Base interactions energy: -278.177 where: short stacking energy: -137.220 Base-Backbone interact. energy: -3.060 local terms energy: -189.934136 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -20.388 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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -536.338456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.338456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.138456 (E_RNA) where: Base-Base interactions energy: -279.580 where: short stacking energy: -129.652 Base-Backbone interact. energy: -0.030 local terms energy: -195.528786 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -64.649 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -17.908 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: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -461.660042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.660042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.060042 (E_RNA) where: Base-Base interactions energy: -246.716 where: short stacking energy: -113.595 Base-Backbone interact. energy: -2.000 local terms energy: -191.343384 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: -21.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -328.875025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.875025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.075025 (E_RNA) where: Base-Base interactions energy: -137.356 where: short stacking energy: -105.740 Base-Backbone interact. energy: -0.774 local terms energy: -170.945616 where: bonds (distance) C4'-P energy: -57.440 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -2.823 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -414.735881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.735881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.935881 (E_RNA) where: Base-Base interactions energy: -193.598 where: short stacking energy: -91.513 Base-Backbone interact. energy: -0.453 local terms energy: -155.884587 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -1.987 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -340.828578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.828578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.228578 (E_RNA) where: Base-Base interactions energy: -148.674 where: short stacking energy: -69.344 Base-Backbone interact. energy: -1.109 local terms energy: -142.444955 where: bonds (distance) C4'-P energy: -53.322 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -2.233 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: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -668.323071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.323071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.323071 (E_RNA) where: Base-Base interactions energy: -402.206 where: short stacking energy: -230.248 Base-Backbone interact. energy: -1.811 local terms energy: -264.305615 where: bonds (distance) C4'-P energy: -57.251 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -58.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -582.766942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.766942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.766942 (E_RNA) where: Base-Base interactions energy: -309.238 where: short stacking energy: -191.433 Base-Backbone interact. energy: -0.747 local terms energy: -227.781803 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -41.575 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: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -546.329779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.329779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.129779 (E_RNA) where: Base-Base interactions energy: -283.697 where: short stacking energy: -142.505 Base-Backbone interact. energy: -1.065 local terms energy: -218.367777 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: -43.200 (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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -589.560327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.560327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.160327 (E_RNA) where: Base-Base interactions energy: -317.084 where: short stacking energy: -132.787 Base-Backbone interact. energy: 0.615 local terms energy: -204.691126 where: bonds (distance) C4'-P energy: -48.561 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -21.828 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: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -501.838348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.838348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.638348 (E_RNA) where: Base-Base interactions energy: -294.139 where: short stacking energy: -137.367 Base-Backbone interact. energy: -3.102 local terms energy: -179.397951 where: bonds (distance) C4'-P energy: -39.024 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -19.983 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: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -540.212612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.212612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.012612 (E_RNA) where: Base-Base interactions energy: -302.340 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.492 local terms energy: -176.180817 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -22.645 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: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -464.109399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.109399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.309399 (E_RNA) where: Base-Base interactions energy: -239.157 where: short stacking energy: -141.314 Base-Backbone interact. energy: -1.114 local terms energy: -195.039081 where: bonds (distance) C4'-P energy: -52.662 bonds (distance) P-C4' energy: -48.083 flat angles C4'-P-C4' energy: -46.611 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -15.814 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: -517.858289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.858289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.858289 (E_RNA) where: Base-Base interactions energy: -284.120 where: short stacking energy: -134.728 Base-Backbone interact. energy: -0.602 local terms energy: -170.136239 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -48.279 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -12.955 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: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -308.413130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.413130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.213130 (E_RNA) where: Base-Base interactions energy: -123.959 where: short stacking energy: -81.016 Base-Backbone interact. energy: -0.753 local terms energy: -167.501199 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -8.708 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -398.127593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.127593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.527593 (E_RNA) where: Base-Base interactions energy: -205.535 where: short stacking energy: -93.317 Base-Backbone interact. energy: -0.586 local terms energy: -143.406689 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -3.360 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: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -688.275739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.275739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.275739 (E_RNA) where: Base-Base interactions energy: -445.467 where: short stacking energy: -209.038 Base-Backbone interact. energy: -0.557 local terms energy: -242.251217 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -39.203 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -620.474097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.474097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.674097 (E_RNA) where: Base-Base interactions energy: -336.260 where: short stacking energy: -192.130 Base-Backbone interact. energy: -0.646 local terms energy: -245.768808 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -43.675 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: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -727.903485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.903485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.103485 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -145.978 Base-Backbone interact. energy: 0.793 local terms energy: -206.006750 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -26.566 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: 6 Temperature: 1.050000 Total energy: -505.448492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.448492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.248492 (E_RNA) where: Base-Base interactions energy: -247.073 where: short stacking energy: -143.197 Base-Backbone interact. energy: -0.407 local terms energy: -223.768880 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -36.494 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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -566.508672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.508672 (E_RNA) where: Base-Base interactions energy: -293.663 where: short stacking energy: -150.960 Base-Backbone interact. energy: -0.945 local terms energy: -208.900424 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -23.696 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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -560.381435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.381435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.981435 (E_RNA) where: Base-Base interactions energy: -341.861 where: short stacking energy: -153.069 Base-Backbone interact. energy: 2.963 local terms energy: -207.082986 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -27.543 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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -556.392573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.392573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.792573 (E_RNA) where: Base-Base interactions energy: -304.211 where: short stacking energy: -120.093 Base-Backbone interact. energy: -0.868 local terms energy: -193.713630 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -47.430 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -22.769 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: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -489.725016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.725016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.925016 (E_RNA) where: Base-Base interactions energy: -263.095 where: short stacking energy: -108.063 Base-Backbone interact. energy: -0.163 local terms energy: -170.666332 where: bonds (distance) C4'-P energy: -55.264 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -9.180 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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -455.283096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.283096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.883096 (E_RNA) where: Base-Base interactions energy: -230.065 where: short stacking energy: -106.637 Base-Backbone interact. energy: 3.192 local terms energy: -178.010187 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -56.421 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -21.978 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: 6 Temperature: 1.350000 Total energy: -329.627408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.627408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.627408 (E_RNA) where: Base-Base interactions energy: -150.320 where: short stacking energy: -83.196 Base-Backbone interact. energy: -0.002 local terms energy: -152.305236 where: bonds (distance) C4'-P energy: -41.821 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -0.174 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -687.471267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.471267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.471267 (E_RNA) where: Base-Base interactions energy: -417.348 where: short stacking energy: -209.193 Base-Backbone interact. energy: -1.215 local terms energy: -268.908244 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -58.845 flat angles C4'-P-C4' energy: -60.104 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -59.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -762.101703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.101703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.901703 (E_RNA) where: Base-Base interactions energy: -427.007 where: short stacking energy: -140.792 Base-Backbone interact. energy: -2.261 local terms energy: -226.633634 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -61.959 flat angles P-C4'-P energy: -37.460 tors. eta vs tors. theta energy: -15.029 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: 7 Temperature: 1.000000 Total energy: -583.879648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.479648 (E_RNA) where: Base-Base interactions energy: -314.159 where: short stacking energy: -155.131 Base-Backbone interact. energy: 1.117 local terms energy: -229.438052 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -55.068 flat angles C4'-P-C4' energy: -58.992 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -31.970 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: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -600.572417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.572417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.972417 (E_RNA) where: Base-Base interactions energy: -311.069 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.503 local terms energy: -231.399964 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -40.795 tors. eta vs tors. theta energy: -36.954 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: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -551.892483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.892483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.692483 (E_RNA) where: Base-Base interactions energy: -305.295 where: short stacking energy: -155.427 Base-Backbone interact. energy: -0.633 local terms energy: -211.764087 where: bonds (distance) C4'-P energy: -54.262 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -52.421 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -36.919 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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -608.164138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.164138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.564138 (E_RNA) where: Base-Base interactions energy: -343.307 where: short stacking energy: -131.012 Base-Backbone interact. energy: -0.734 local terms energy: -206.523118 where: bonds (distance) C4'-P energy: -53.626 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -32.759 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: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -475.665642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.665642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.665642 (E_RNA) where: Base-Base interactions energy: -277.401 where: short stacking energy: -112.975 Base-Backbone interact. energy: 0.279 local terms energy: -180.543707 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -18.944 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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -547.713169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.713169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.513169 (E_RNA) where: Base-Base interactions energy: -298.564 where: short stacking energy: -118.773 Base-Backbone interact. energy: -1.063 local terms energy: -186.885875 where: bonds (distance) C4'-P energy: -53.243 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -16.198 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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -467.760535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.760535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.360535 (E_RNA) where: Base-Base interactions energy: -254.389 where: short stacking energy: -127.672 Base-Backbone interact. energy: -1.051 local terms energy: -161.920402 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -13.295 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: 7 Temperature: 1.350000 Total energy: -363.502524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.502524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.302524 (E_RNA) where: Base-Base interactions energy: -171.315 where: short stacking energy: -87.981 Base-Backbone interact. energy: 0.714 local terms energy: -149.701575 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -3.609 Dist. restrs. and SS energy: -43.200 (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: 8 Temperature: 0.900000 Total energy: -796.341162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.341162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.541162 (E_RNA) where: Base-Base interactions energy: -455.380 where: short stacking energy: -161.353 Base-Backbone interact. energy: 0.261 local terms energy: -231.421555 where: bonds (distance) C4'-P energy: -54.105 bonds (distance) P-C4' energy: -56.632 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -35.835 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: 8 Temperature: 0.950000 Total energy: -701.010729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.010729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.010729 (E_RNA) where: Base-Base interactions energy: -432.919 where: short stacking energy: -207.278 Base-Backbone interact. energy: -0.455 local terms energy: -267.636794 where: bonds (distance) C4'-P energy: -56.166 bonds (distance) P-C4' energy: -59.537 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -61.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -593.982191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.982191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.582191 (E_RNA) where: Base-Base interactions energy: -304.858 where: short stacking energy: -180.396 Base-Backbone interact. energy: -0.766 local terms energy: -237.958534 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -54.598 flat angles P-C4'-P energy: -40.183 tors. eta vs tors. theta energy: -34.336 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: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -615.414007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.414007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.614007 (E_RNA) where: Base-Base interactions energy: -328.574 where: short stacking energy: -167.996 Base-Backbone interact. energy: -2.797 local terms energy: -219.242778 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -34.420 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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -634.595429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.595429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.995429 (E_RNA) where: Base-Base interactions energy: -347.375 where: short stacking energy: -163.299 Base-Backbone interact. energy: -1.288 local terms energy: -219.333352 where: bonds (distance) C4'-P energy: -58.311 bonds (distance) P-C4' energy: -52.663 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -34.874 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: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -543.939512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.939512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.139512 (E_RNA) where: Base-Base interactions energy: -301.323 where: short stacking energy: -128.989 Base-Backbone interact. energy: -4.697 local terms energy: -200.119276 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -22.308 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: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -567.657450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.657450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.057450 (E_RNA) where: Base-Base interactions energy: -336.851 where: short stacking energy: -138.879 Base-Backbone interact. energy: -2.398 local terms energy: -170.807872 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -46.065 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -19.723 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: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -397.341087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.341087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.141087 (E_RNA) where: Base-Base interactions energy: -188.353 where: short stacking energy: -109.512 Base-Backbone interact. energy: -1.075 local terms energy: -164.713187 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: -43.200 (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: 8 Temperature: 1.300000 Total energy: -433.692162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.692162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.092162 (E_RNA) where: Base-Base interactions energy: -189.701 where: short stacking energy: -77.538 Base-Backbone interact. energy: -1.665 local terms energy: -184.727095 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -53.141 flat angles C4'-P-C4' energy: -48.286 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -3.855 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: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -445.782674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.782674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.982674 (E_RNA) where: Base-Base interactions energy: -218.350 where: short stacking energy: -95.213 Base-Backbone interact. energy: -0.354 local terms energy: -171.278331 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -14.509 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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -829.572117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.572117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.172117 (E_RNA) where: Base-Base interactions energy: -466.634 where: short stacking energy: -173.098 Base-Backbone interact. energy: -2.924 local terms energy: -237.613471 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -54.392 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -39.096 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: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -695.619575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.619575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.619575 (E_RNA) where: Base-Base interactions energy: -438.553 where: short stacking energy: -218.136 Base-Backbone interact. energy: -3.292 local terms energy: -253.774652 where: bonds (distance) C4'-P energy: -54.484 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -694.025258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.025258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.425258 (E_RNA) where: Base-Base interactions energy: -405.712 where: short stacking energy: -187.962 Base-Backbone interact. energy: 0.510 local terms energy: -240.222826 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -50.525 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: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -676.924002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.924002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.324002 (E_RNA) where: Base-Base interactions energy: -396.958 where: short stacking energy: -173.899 Base-Backbone interact. energy: -1.722 local terms energy: -211.643468 where: bonds (distance) C4'-P energy: -57.992 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -31.495 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: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -591.764852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.964852 (E_RNA) where: Base-Base interactions energy: -309.932 where: short stacking energy: -145.397 Base-Backbone interact. energy: -1.760 local terms energy: -215.272921 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -39.620 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: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -629.820814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.820814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.620814 (E_RNA) where: Base-Base interactions energy: -347.266 where: short stacking energy: -149.858 Base-Backbone interact. energy: 0.035 local terms energy: -212.389957 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -31.592 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: -477.360856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.360856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.160856 (E_RNA) where: Base-Base interactions energy: -255.829 where: short stacking energy: -105.858 Base-Backbone interact. energy: -0.678 local terms energy: -177.653022 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -37.211 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -12.245 Dist. restrs. and SS energy: -43.200 (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: 9 Temperature: 1.250000 Total energy: -505.837334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.837334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.837334 (E_RNA) where: Base-Base interactions energy: -265.981 where: short stacking energy: -108.655 Base-Backbone interact. energy: -0.449 local terms energy: -176.407156 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -17.445 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: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -354.790763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.790763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.990763 (E_RNA) where: Base-Base interactions energy: -169.324 where: short stacking energy: -85.755 Base-Backbone interact. energy: 0.523 local terms energy: -157.189784 where: bonds (distance) C4'-P energy: -49.609 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: 3.228 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: 9 Temperature: 1.350000 Total energy: -384.821615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.821615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.821615 (E_RNA) where: Base-Base interactions energy: -217.308 where: short stacking energy: -84.681 Base-Backbone interact. energy: -0.164 local terms energy: -122.349569 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: 3.346 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: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -857.339481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.339481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.139481 (E_RNA) where: Base-Base interactions energy: -494.146 where: short stacking energy: -183.541 Base-Backbone interact. energy: 0.107 local terms energy: -239.100475 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -54.383 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: -124.200 (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: 10 Temperature: 0.950000 Total energy: -694.000550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.000550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.000550 (E_RNA) where: Base-Base interactions energy: -446.509 where: short stacking energy: -193.254 Base-Backbone interact. energy: -0.730 local terms energy: -246.760684 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -56.154 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -727.245560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.245560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.245560 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -202.119 Base-Backbone interact. energy: 0.849 local terms energy: -235.819799 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -48.416 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: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -695.155117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.155117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.155117 (E_RNA) where: Base-Base interactions energy: -407.051 where: short stacking energy: -173.712 Base-Backbone interact. energy: -1.015 local terms energy: -224.089669 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -57.681 flat angles C4'-P-C4' energy: -54.520 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -36.443 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: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -669.226630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.226630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.226630 (E_RNA) where: Base-Base interactions energy: -393.051 where: short stacking energy: -177.220 Base-Backbone interact. energy: -1.437 local terms energy: -202.738714 where: bonds (distance) C4'-P energy: -52.104 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -29.160 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: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -591.907865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.907865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.107865 (E_RNA) where: Base-Base interactions energy: -334.827 where: short stacking energy: -144.095 Base-Backbone interact. energy: -1.741 local terms energy: -190.539452 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -31.489 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: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -508.589458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.589458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.189458 (E_RNA) where: Base-Base interactions energy: -277.281 where: short stacking energy: -126.530 Base-Backbone interact. energy: 0.698 local terms energy: -181.606665 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -15.571 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: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -436.704244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.704244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.304244 (E_RNA) where: Base-Base interactions energy: -241.077 where: short stacking energy: -122.992 Base-Backbone interact. energy: -0.859 local terms energy: -162.368111 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -16.494 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: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -400.239259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.239259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.839259 (E_RNA) where: Base-Base interactions energy: -186.330 where: short stacking energy: -100.358 Base-Backbone interact. energy: -0.550 local terms energy: -171.958925 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -47.913 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -6.537 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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -338.000405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.000405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.000405 (E_RNA) where: Base-Base interactions energy: -158.147 where: short stacking energy: -84.848 Base-Backbone interact. energy: -1.099 local terms energy: -142.754348 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -0.996 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: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -894.196592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.196592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.396592 (E_RNA) where: Base-Base interactions energy: -521.668 where: short stacking energy: -193.413 Base-Backbone interact. energy: 1.495 local terms energy: -246.223229 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -47.804 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: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -749.675216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.675216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.275216 (E_RNA) where: Base-Base interactions energy: -435.492 where: short stacking energy: -198.864 Base-Backbone interact. energy: -1.786 local terms energy: -243.996715 where: bonds (distance) C4'-P energy: -58.355 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -59.940 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -39.629 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: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -656.790373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.790373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.790373 (E_RNA) where: Base-Base interactions energy: -411.604 where: short stacking energy: -197.298 Base-Backbone interact. energy: -2.081 local terms energy: -243.105579 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -55.395 flat angles C4'-P-C4' energy: -53.820 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -765.319974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.319974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.119974 (E_RNA) where: Base-Base interactions energy: -450.718 where: short stacking energy: -192.562 Base-Backbone interact. energy: -0.289 local terms energy: -235.112616 where: bonds (distance) C4'-P energy: -45.220 bonds (distance) P-C4' energy: -53.079 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -45.146 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: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -700.452917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.452917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.452917 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -181.231 Base-Backbone interact. energy: -0.223 local terms energy: -223.137312 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -53.254 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -40.741 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: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -613.601525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.601525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.801525 (E_RNA) where: Base-Base interactions energy: -334.508 where: short stacking energy: -151.230 Base-Backbone interact. energy: -0.158 local terms energy: -214.135753 where: bonds (distance) C4'-P energy: -49.964 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -39.599 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: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -574.298189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.298189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.898189 (E_RNA) where: Base-Base interactions energy: -341.497 where: short stacking energy: -132.961 Base-Backbone interact. energy: -1.872 local terms energy: -180.528612 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -25.972 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: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -503.433077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.433077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.633077 (E_RNA) where: Base-Base interactions energy: -263.504 where: short stacking energy: -127.507 Base-Backbone interact. energy: 0.002 local terms energy: -175.130618 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -14.748 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: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -377.568906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.568906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.568906 (E_RNA) where: Base-Base interactions energy: -193.311 where: short stacking energy: -84.906 Base-Backbone interact. energy: -0.134 local terms energy: -148.123752 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: 2.568 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: 11 Temperature: 1.350000 Total energy: -371.595010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.595010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.395010 (E_RNA) where: Base-Base interactions energy: -164.917 where: short stacking energy: -70.157 Base-Backbone interact. energy: 2.339 local terms energy: -147.817720 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: 0.086 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: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -880.486171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.486171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.686171 (E_RNA) where: Base-Base interactions energy: -511.706 where: short stacking energy: -195.968 Base-Backbone interact. energy: -0.588 local terms energy: -231.392819 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: -136.800 (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: 12 Temperature: 0.950000 Total energy: -748.567170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.567170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.967170 (E_RNA) where: Base-Base interactions energy: -447.422 where: short stacking energy: -211.883 Base-Backbone interact. energy: -0.438 local terms energy: -234.107811 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -55.833 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -48.402 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: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -796.851079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.851079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.651079 (E_RNA) where: Base-Base interactions energy: -473.631 where: short stacking energy: -201.696 Base-Backbone interact. energy: -0.725 local terms energy: -243.295104 where: bonds (distance) C4'-P energy: -49.659 bonds (distance) P-C4' energy: -48.482 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -51.720 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: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -640.677071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.677071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.677071 (E_RNA) where: Base-Base interactions energy: -408.841 where: short stacking energy: -197.394 Base-Backbone interact. energy: -0.459 local terms energy: -231.376394 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -56.613 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -666.367333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.367333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.167333 (E_RNA) where: Base-Base interactions energy: -371.729 where: short stacking energy: -161.065 Base-Backbone interact. energy: -0.585 local terms energy: -223.853096 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -39.879 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: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -651.336597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.336597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.336597 (E_RNA) where: Base-Base interactions energy: -371.158 where: short stacking energy: -162.050 Base-Backbone interact. energy: 2.005 local terms energy: -219.183806 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -33.230 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: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -630.900669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.900669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.500669 (E_RNA) where: Base-Base interactions energy: -358.240 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.771 local terms energy: -221.488992 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -36.338 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: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -529.710739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.710739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.710739 (E_RNA) where: Base-Base interactions energy: -269.581 where: short stacking energy: -138.729 Base-Backbone interact. energy: -0.508 local terms energy: -196.620952 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -58.432 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -20.427 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: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -422.975705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.975705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.975705 (E_RNA) where: Base-Base interactions energy: -246.556 where: short stacking energy: -120.273 Base-Backbone interact. energy: 3.416 local terms energy: -152.835565 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -10.314 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: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -484.770390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.770390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.770390 (E_RNA) where: Base-Base interactions energy: -216.118 where: short stacking energy: -112.967 Base-Backbone interact. energy: -1.339 local terms energy: -195.313575 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -52.557 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -20.196 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: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -899.575332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.575332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.975332 (E_RNA) where: Base-Base interactions energy: -530.489 where: short stacking energy: -192.463 Base-Backbone interact. energy: -1.466 local terms energy: -238.020622 where: bonds (distance) C4'-P energy: -60.073 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -50.013 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -813.909776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.909776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.909776 (E_RNA) where: Base-Base interactions energy: -479.889 where: short stacking energy: -206.878 Base-Backbone interact. energy: -1.783 local terms energy: -251.237581 where: bonds (distance) C4'-P energy: -55.672 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -57.381 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -47.772 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: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -740.327522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.327522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.327522 (E_RNA) where: Base-Base interactions energy: -442.531 where: short stacking energy: -202.590 Base-Backbone interact. energy: -1.274 local terms energy: -233.522282 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -55.038 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -45.743 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: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -706.632951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.632951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.632951 (E_RNA) where: Base-Base interactions energy: -420.779 where: short stacking energy: -200.654 Base-Backbone interact. energy: -1.737 local terms energy: -221.116938 where: bonds (distance) C4'-P energy: -37.320 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -50.431 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: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -643.990036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.990036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.990036 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -184.381 Base-Backbone interact. energy: -1.300 local terms energy: -237.873153 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -40.094 tors. eta vs tors. theta energy: -61.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -639.162561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.162561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.762561 (E_RNA) where: Base-Base interactions energy: -397.408 where: short stacking energy: -153.138 Base-Backbone interact. energy: 1.347 local terms energy: -192.701298 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -33.488 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: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -611.188288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.188288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.388288 (E_RNA) where: Base-Base interactions energy: -346.071 where: short stacking energy: -168.393 Base-Backbone interact. energy: -1.625 local terms energy: -198.692167 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -48.206 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -35.715 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: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -500.924466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.924466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.124466 (E_RNA) where: Base-Base interactions energy: -254.184 where: short stacking energy: -115.905 Base-Backbone interact. energy: -0.908 local terms energy: -181.032467 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -29.545 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: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -429.742928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.742928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.542928 (E_RNA) where: Base-Base interactions energy: -240.086 where: short stacking energy: -105.587 Base-Backbone interact. energy: 1.181 local terms energy: -156.638190 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -43.033 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -11.353 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: 13 Temperature: 1.350000 Total energy: -466.232447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.232447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.032447 (E_RNA) where: Base-Base interactions energy: -241.973 where: short stacking energy: -111.715 Base-Backbone interact. energy: 1.322 local terms energy: -155.381325 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -9.781 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: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -883.787547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.787547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.587547 (E_RNA) where: Base-Base interactions energy: -520.303 where: short stacking energy: -184.453 Base-Backbone interact. energy: -2.468 local terms energy: -227.816820 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -57.025 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: -133.200 (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: 14 Temperature: 0.950000 Total energy: -842.497655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.497655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.097655 (E_RNA) where: Base-Base interactions energy: -519.868 where: short stacking energy: -212.319 Base-Backbone interact. energy: -1.501 local terms energy: -243.728916 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -52.804 flat angles C4'-P-C4' energy: -58.852 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -45.952 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: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -788.277632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.277632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.877632 (E_RNA) where: Base-Base interactions energy: -472.675 where: short stacking energy: -202.171 Base-Backbone interact. energy: 0.646 local terms energy: -247.849626 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -48.921 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: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -700.040997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.040997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.440997 (E_RNA) where: Base-Base interactions energy: -405.628 where: short stacking energy: -179.941 Base-Backbone interact. energy: -0.839 local terms energy: -235.973116 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -53.662 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: 5, replica: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -712.451762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.451762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.651762 (E_RNA) where: Base-Base interactions energy: -476.768 where: short stacking energy: -209.832 Base-Backbone interact. energy: 0.276 local terms energy: -234.159341 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -60.601 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: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -627.036229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.036229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.236229 (E_RNA) where: Base-Base interactions energy: -346.320 where: short stacking energy: -170.447 Base-Backbone interact. energy: -1.460 local terms energy: -214.456198 where: bonds (distance) C4'-P energy: -55.094 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -43.136 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: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -587.645331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.645331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.645331 (E_RNA) where: Base-Base interactions energy: -318.498 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.256 local terms energy: -205.890888 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -48.589 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -42.380 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: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -551.004880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.004880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.204880 (E_RNA) where: Base-Base interactions energy: -275.760 where: short stacking energy: -143.640 Base-Backbone interact. energy: 0.217 local terms energy: -210.661502 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -32.651 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: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -540.595847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.595847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.995847 (E_RNA) where: Base-Base interactions energy: -281.658 where: short stacking energy: -117.417 Base-Backbone interact. energy: -2.345 local terms energy: -162.992839 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -11.543 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: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -460.053386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.053386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.053386 (E_RNA) where: Base-Base interactions energy: -245.471 where: short stacking energy: -108.708 Base-Backbone interact. energy: -0.502 local terms energy: -160.080713 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -12.303 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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -898.103078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.103078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.903078 (E_RNA) where: Base-Base interactions energy: -525.525 where: short stacking energy: -189.310 Base-Backbone interact. energy: -0.518 local terms energy: -238.859733 where: bonds (distance) C4'-P energy: -49.955 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: -133.200 (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: 15 Temperature: 0.950000 Total energy: -843.582576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.582576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.382576 (E_RNA) where: Base-Base interactions energy: -518.457 where: short stacking energy: -203.497 Base-Backbone interact. energy: 2.162 local terms energy: -248.087976 where: bonds (distance) C4'-P energy: -53.828 bonds (distance) P-C4' energy: -53.255 flat angles C4'-P-C4' energy: -63.699 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -44.710 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: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -801.703716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.703716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.103716 (E_RNA) where: Base-Base interactions energy: -484.279 where: short stacking energy: -221.569 Base-Backbone interact. energy: -2.522 local terms energy: -248.302416 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -56.451 flat angles C4'-P-C4' energy: -53.980 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -57.876 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: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -751.658782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.658782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.458782 (E_RNA) where: Base-Base interactions energy: -449.811 where: short stacking energy: -195.259 Base-Backbone interact. energy: -0.791 local terms energy: -239.857067 where: bonds (distance) C4'-P energy: -58.916 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -44.620 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -45.446 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: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -694.603260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.603260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.603260 (E_RNA) where: Base-Base interactions energy: -445.317 where: short stacking energy: -196.947 Base-Backbone interact. energy: -0.204 local terms energy: -249.082872 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -55.618 flat angles C4'-P-C4' energy: -55.712 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -56.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -722.157721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.157721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.157721 (E_RNA) where: Base-Base interactions energy: -455.475 where: short stacking energy: -180.649 Base-Backbone interact. energy: -0.745 local terms energy: -202.937565 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -56.531 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -41.662 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: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -577.272233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.272233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.472233 (E_RNA) where: Base-Base interactions energy: -329.703 where: short stacking energy: -130.537 Base-Backbone interact. energy: -0.075 local terms energy: -182.693944 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -18.025 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: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -585.821407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.821407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.621407 (E_RNA) where: Base-Base interactions energy: -297.957 where: short stacking energy: -124.576 Base-Backbone interact. energy: -0.585 local terms energy: -208.079480 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -29.449 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: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -503.860290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.860290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.860290 (E_RNA) where: Base-Base interactions energy: -263.989 where: short stacking energy: -140.360 Base-Backbone interact. energy: -1.421 local terms energy: -175.450127 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -16.721 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: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -532.252420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.252420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.452420 (E_RNA) where: Base-Base interactions energy: -267.515 where: short stacking energy: -103.599 Base-Backbone interact. energy: 0.643 local terms energy: -173.580864 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -11.417 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: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -912.644274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.644274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.644274 (E_RNA) where: Base-Base interactions energy: -542.274 where: short stacking energy: -220.536 Base-Backbone interact. energy: 1.966 local terms energy: -237.336027 where: bonds (distance) C4'-P energy: -54.960 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -830.320524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.320524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.320524 (E_RNA) where: Base-Base interactions energy: -500.360 where: short stacking energy: -215.587 Base-Backbone interact. energy: 0.155 local terms energy: -249.115457 where: bonds (distance) C4'-P energy: -53.399 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -63.504 flat angles P-C4'-P energy: -40.512 tors. eta vs tors. theta energy: -44.779 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: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -780.175992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.175992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.175992 (E_RNA) where: Base-Base interactions energy: -469.769 where: short stacking energy: -202.670 Base-Backbone interact. energy: -1.542 local terms energy: -236.864735 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -49.113 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: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -726.145655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.145655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.145655 (E_RNA) where: Base-Base interactions energy: -435.014 where: short stacking energy: -183.260 Base-Backbone interact. energy: -0.876 local terms energy: -227.255520 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -42.906 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: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -713.024552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.024552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.224552 (E_RNA) where: Base-Base interactions energy: -434.044 where: short stacking energy: -183.124 Base-Backbone interact. energy: -1.421 local terms energy: -212.759432 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -55.247 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -45.299 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: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -696.761622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.761622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.361622 (E_RNA) where: Base-Base interactions energy: -458.284 where: short stacking energy: -177.998 Base-Backbone interact. energy: -1.211 local terms energy: -231.865882 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -53.274 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: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -624.833095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.833095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.833095 (E_RNA) where: Base-Base interactions energy: -340.841 where: short stacking energy: -143.732 Base-Backbone interact. energy: -0.249 local terms energy: -193.743273 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -54.944 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -30.128 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: 16 Temperature: 1.250000 Total energy: -545.065950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.065950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.265950 (E_RNA) where: Base-Base interactions energy: -277.555 where: short stacking energy: -118.432 Base-Backbone interact. energy: 0.465 local terms energy: -203.175861 where: bonds (distance) C4'-P energy: -57.112 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -19.902 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: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -611.062139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.062139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.062139 (E_RNA) where: Base-Base interactions energy: -340.045 where: short stacking energy: -118.166 Base-Backbone interact. energy: -2.018 local terms energy: -160.999746 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -15.312 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: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -485.160419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.160419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.360419 (E_RNA) where: Base-Base interactions energy: -252.409 where: short stacking energy: -136.111 Base-Backbone interact. energy: -1.181 local terms energy: -166.770127 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -19.241 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: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -936.812457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.812457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.212457 (E_RNA) where: Base-Base interactions energy: -563.496 where: short stacking energy: -205.882 Base-Backbone interact. energy: -2.400 local terms energy: -241.316118 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -51.673 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: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -850.470948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.470948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.270948 (E_RNA) where: Base-Base interactions energy: -519.432 where: short stacking energy: -219.428 Base-Backbone interact. energy: -1.242 local terms energy: -250.596938 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -60.335 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -50.945 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: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -815.972406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.972406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.572406 (E_RNA) where: Base-Base interactions energy: -477.706 where: short stacking energy: -223.339 Base-Backbone interact. energy: 0.693 local terms energy: -270.558743 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -44.904 tors. eta vs tors. theta energy: -57.207 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: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -762.358337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.358337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.358337 (E_RNA) where: Base-Base interactions energy: -439.141 where: short stacking energy: -195.835 Base-Backbone interact. energy: -1.118 local terms energy: -259.098667 where: bonds (distance) C4'-P energy: -56.055 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -58.644 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: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -703.269797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.269797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.469797 (E_RNA) where: Base-Base interactions energy: -401.089 where: short stacking energy: -178.017 Base-Backbone interact. energy: -1.424 local terms energy: -235.957300 where: bonds (distance) C4'-P energy: -52.762 bonds (distance) P-C4' energy: -62.586 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -41.366 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: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -734.113203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.113203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.313203 (E_RNA) where: Base-Base interactions energy: -484.486 where: short stacking energy: -211.500 Base-Backbone interact. energy: -0.827 local terms energy: -238.000053 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -62.799 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -683.131048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.131048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.931048 (E_RNA) where: Base-Base interactions energy: -371.287 where: short stacking energy: -143.490 Base-Backbone interact. energy: -0.336 local terms energy: -214.307674 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -54.330 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -29.330 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: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -657.209544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.209544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.809544 (E_RNA) where: Base-Base interactions energy: -352.587 where: short stacking energy: -140.223 Base-Backbone interact. energy: -1.838 local terms energy: -198.384894 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -34.459 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: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -492.617544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.617544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.417544 (E_RNA) where: Base-Base interactions energy: -243.638 where: short stacking energy: -124.804 Base-Backbone interact. energy: -0.305 local terms energy: -187.473604 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -36.157 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: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -475.590536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.590536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.790536 (E_RNA) where: Base-Base interactions energy: -233.879 where: short stacking energy: -109.894 Base-Backbone interact. energy: 0.203 local terms energy: -177.114295 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -46.974 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -21.134 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -948.087625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.087625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.887625 (E_RNA) where: Base-Base interactions energy: -589.344 where: short stacking energy: -200.229 Base-Backbone interact. energy: -0.557 local terms energy: -224.985802 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: -133.200 (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: 18 Temperature: 0.950000 Total energy: -832.930552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.930552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.930552 (E_RNA) where: Base-Base interactions energy: -508.571 where: short stacking energy: -208.611 Base-Backbone interact. energy: -1.853 local terms energy: -241.506590 where: bonds (distance) C4'-P energy: -49.987 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -64.379 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -52.753 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: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -794.062105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.062105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.262105 (E_RNA) where: Base-Base interactions energy: -483.125 where: short stacking energy: -199.591 Base-Backbone interact. energy: -2.909 local terms energy: -243.227890 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -50.891 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: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -780.342139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.342139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.942139 (E_RNA) where: Base-Base interactions energy: -446.501 where: short stacking energy: -204.509 Base-Backbone interact. energy: -0.923 local terms energy: -264.517751 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -62.419 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -43.711 tors. eta vs tors. theta energy: -55.149 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: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -681.858491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.858491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.858491 (E_RNA) where: Base-Base interactions energy: -395.285 where: short stacking energy: -175.716 Base-Backbone interact. energy: -1.805 local terms energy: -221.768293 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -55.676 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -44.250 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: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -736.552772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.552772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.152772 (E_RNA) where: Base-Base interactions energy: -479.449 where: short stacking energy: -216.327 Base-Backbone interact. energy: -1.215 local terms energy: -250.489082 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -48.701 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -59.483 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: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -703.712902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.712902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.712902 (E_RNA) where: Base-Base interactions energy: -407.414 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.707 local terms energy: -187.591454 where: bonds (distance) C4'-P energy: -50.318 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -39.015 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: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -672.412522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.412522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.612522 (E_RNA) where: Base-Base interactions energy: -355.440 where: short stacking energy: -137.412 Base-Backbone interact. energy: -2.194 local terms energy: -195.978306 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -51.647 flat angles C4'-P-C4' energy: -43.641 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -34.655 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: 18 Temperature: 1.300000 Total energy: -575.827884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.827884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.027884 (E_RNA) where: Base-Base interactions energy: -310.542 where: short stacking energy: -121.793 Base-Backbone interact. energy: -2.485 local terms energy: -180.000903 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -58.865 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -20.407 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: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -456.965624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.965624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.565624 (E_RNA) where: Base-Base interactions energy: -226.274 where: short stacking energy: -91.195 Base-Backbone interact. energy: -1.029 local terms energy: -170.262082 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -53.989 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -10.504 Dist. restrs. and SS energy: -59.400 (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: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -955.161787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.161787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.761787 (E_RNA) where: Base-Base interactions energy: -584.562 where: short stacking energy: -200.657 Base-Backbone interact. energy: -2.895 local terms energy: -236.304536 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: -131.400 (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: 19 Temperature: 0.950000 Total energy: -895.465833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.465833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.865833 (E_RNA) where: Base-Base interactions energy: -539.945 where: short stacking energy: -194.676 Base-Backbone interact. energy: -2.290 local terms energy: -250.630902 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -59.967 flat angles C4'-P-C4' energy: -59.933 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -45.632 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: 19 Temperature: 1.000000 Total energy: -839.775379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.775379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.975379 (E_RNA) where: Base-Base interactions energy: -532.726 where: short stacking energy: -235.013 Base-Backbone interact. energy: -1.504 local terms energy: -240.744786 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -69.519 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -754.479776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.479776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.279776 (E_RNA) where: Base-Base interactions energy: -450.577 where: short stacking energy: -194.646 Base-Backbone interact. energy: 0.329 local terms energy: -243.032220 where: bonds (distance) C4'-P energy: -53.090 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -49.439 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: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -669.343764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.343764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.543764 (E_RNA) where: Base-Base interactions energy: -378.261 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.755 local terms energy: -225.527482 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -35.973 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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -755.224042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.224042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.624042 (E_RNA) where: Base-Base interactions energy: -438.815 where: short stacking energy: -173.532 Base-Backbone interact. energy: -0.614 local terms energy: -204.194959 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -40.932 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: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -719.433129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.433129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.833129 (E_RNA) where: Base-Base interactions energy: -470.189 where: short stacking energy: -213.416 Base-Backbone interact. energy: 2.373 local terms energy: -248.017080 where: bonds (distance) C4'-P energy: -45.927 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -57.131 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -67.116 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: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -571.807982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.807982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.207982 (E_RNA) where: Base-Base interactions energy: -310.256 where: short stacking energy: -125.210 Base-Backbone interact. energy: 1.130 local terms energy: -169.082514 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -6.476 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: 19 Temperature: 1.300000 Total energy: -587.291644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.291644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.891644 (E_RNA) where: Base-Base interactions energy: -300.752 where: short stacking energy: -140.518 Base-Backbone interact. energy: -0.669 local terms energy: -208.470879 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -34.156 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: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -438.874928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.874928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.074928 (E_RNA) where: Base-Base interactions energy: -208.289 where: short stacking energy: -99.026 Base-Backbone interact. energy: 2.548 local terms energy: -168.334431 where: bonds (distance) C4'-P energy: -52.765 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -16.111 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: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -944.541024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.541024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.141024 (E_RNA) where: Base-Base interactions energy: -578.615 where: short stacking energy: -212.777 Base-Backbone interact. energy: -0.626 local terms energy: -233.900331 where: bonds (distance) C4'-P energy: -57.475 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: -131.400 (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: 20 Temperature: 0.950000 Total energy: -887.814156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.814156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.614156 (E_RNA) where: Base-Base interactions energy: -547.778 where: short stacking energy: -220.226 Base-Backbone interact. energy: -1.136 local terms energy: -241.700332 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -58.700 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -50.892 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: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -835.577304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.577304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.777304 (E_RNA) where: Base-Base interactions energy: -516.334 where: short stacking energy: -227.220 Base-Backbone interact. energy: -2.022 local terms energy: -252.421527 where: bonds (distance) C4'-P energy: -50.609 bonds (distance) P-C4' energy: -51.281 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -65.927 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -755.158440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.158440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.558440 (E_RNA) where: Base-Base interactions energy: -430.440 where: short stacking energy: -189.393 Base-Backbone interact. energy: 0.171 local terms energy: -249.289297 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -60.205 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -49.918 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: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -777.346127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.346127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.946127 (E_RNA) where: Base-Base interactions energy: -451.598 where: short stacking energy: -191.366 Base-Backbone interact. energy: 0.272 local terms energy: -212.620300 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -35.444 tors. eta vs tors. theta energy: -47.037 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: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -647.443937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.443937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.443937 (E_RNA) where: Base-Base interactions energy: -370.946 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.137 local terms energy: -213.360708 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -37.494 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: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -641.364103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.364103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.564103 (E_RNA) where: Base-Base interactions energy: -430.671 where: short stacking energy: -180.144 Base-Backbone interact. energy: -1.400 local terms energy: -207.493363 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -43.651 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: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -614.998330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.998330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.798330 (E_RNA) where: Base-Base interactions energy: -339.637 where: short stacking energy: -136.412 Base-Backbone interact. energy: -0.566 local terms energy: -177.595108 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -22.238 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: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -567.903294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.903294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.103294 (E_RNA) where: Base-Base interactions energy: -288.965 where: short stacking energy: -99.876 Base-Backbone interact. energy: -0.248 local terms energy: -168.890106 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -13.617 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: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -473.028828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.028828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.028828 (E_RNA) where: Base-Base interactions energy: -237.588 where: short stacking energy: -92.839 Base-Backbone interact. energy: 1.229 local terms energy: -164.670553 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -55.171 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -1.676 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: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -953.541697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.541697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.341697 (E_RNA) where: Base-Base interactions energy: -586.230 where: short stacking energy: -211.056 Base-Backbone interact. energy: 0.015 local terms energy: -234.126158 where: bonds (distance) C4'-P energy: -46.828 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: -133.200 (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: 21 Temperature: 0.950000 Total energy: -870.144273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.144273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.544273 (E_RNA) where: Base-Base interactions energy: -521.113 where: short stacking energy: -205.927 Base-Backbone interact. energy: -2.977 local terms energy: -252.455060 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -59.203 flat angles C4'-P-C4' energy: -55.724 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -56.309 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: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -831.763451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.763451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.963451 (E_RNA) where: Base-Base interactions energy: -507.898 where: short stacking energy: -228.254 Base-Backbone interact. energy: -1.883 local terms energy: -257.182488 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -63.176 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: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -830.752788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.752788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.552788 (E_RNA) where: Base-Base interactions energy: -480.613 where: short stacking energy: -208.346 Base-Backbone interact. energy: -0.155 local terms energy: -234.783926 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -51.383 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: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -751.636828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.636828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.436828 (E_RNA) where: Base-Base interactions energy: -433.409 where: short stacking energy: -151.489 Base-Backbone interact. energy: -3.606 local terms energy: -226.421768 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -37.211 tors. eta vs tors. theta energy: -36.304 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: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -715.812524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.812524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.012524 (E_RNA) where: Base-Base interactions energy: -444.952 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.481 local terms energy: -205.580057 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -38.915 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: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -627.999346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.999346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.399346 (E_RNA) where: Base-Base interactions energy: -400.296 where: short stacking energy: -165.478 Base-Backbone interact. energy: -2.391 local terms energy: -221.711498 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -56.099 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -40.847 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: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -648.287168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.287168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.087168 (E_RNA) where: Base-Base interactions energy: -345.339 where: short stacking energy: -138.709 Base-Backbone interact. energy: -0.686 local terms energy: -205.061899 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -26.398 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: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -612.752391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.752391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.152391 (E_RNA) where: Base-Base interactions energy: -343.713 where: short stacking energy: -127.812 Base-Backbone interact. energy: -2.082 local terms energy: -173.357457 where: bonds (distance) C4'-P energy: -34.838 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -54.656 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -21.566 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: 21 Temperature: 1.350000 Total energy: -514.517453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.517453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.117453 (E_RNA) where: Base-Base interactions energy: -267.325 where: short stacking energy: -124.060 Base-Backbone interact. energy: -0.887 local terms energy: -168.905497 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -24.235 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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -967.901464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.901464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.501464 (E_RNA) where: Base-Base interactions energy: -592.823 where: short stacking energy: -209.639 Base-Backbone interact. energy: 2.304 local terms energy: -245.982865 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -40.047 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: -131.400 (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: 22 Temperature: 0.950000 Total energy: -874.147966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.147966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.347966 (E_RNA) where: Base-Base interactions energy: -519.771 where: short stacking energy: -196.859 Base-Backbone interact. energy: -1.379 local terms energy: -252.197723 where: bonds (distance) C4'-P energy: -53.714 bonds (distance) P-C4' energy: -55.414 flat angles C4'-P-C4' energy: -56.341 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -56.522 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: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -871.615231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.615231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.415231 (E_RNA) where: Base-Base interactions energy: -504.354 where: short stacking energy: -208.545 Base-Backbone interact. energy: -1.264 local terms energy: -250.797417 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -61.295 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: 22 Temperature: 1.050000 Total energy: -801.267012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.267012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.467012 (E_RNA) where: Base-Base interactions energy: -500.589 where: short stacking energy: -202.631 Base-Backbone interact. energy: -1.111 local terms energy: -234.766985 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -49.716 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: 22 Temperature: 1.100000 Total energy: -743.283518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.283518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.883518 (E_RNA) where: Base-Base interactions energy: -448.304 where: short stacking energy: -190.289 Base-Backbone interact. energy: 2.651 local terms energy: -211.229653 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -57.461 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -43.126 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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -692.684489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.684489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.884489 (E_RNA) where: Base-Base interactions energy: -408.786 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.142 local terms energy: -218.955954 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -50.039 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: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -646.949664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.949664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.149664 (E_RNA) where: Base-Base interactions energy: -358.623 where: short stacking energy: -141.407 Base-Backbone interact. energy: -1.107 local terms energy: -186.419175 where: bonds (distance) C4'-P energy: -40.156 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -35.422 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: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -662.938337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.938337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.138337 (E_RNA) where: Base-Base interactions energy: -438.387 where: short stacking energy: -194.168 Base-Backbone interact. energy: 0.341 local terms energy: -223.092089 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -59.275 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -44.970 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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -639.648334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.648334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.848334 (E_RNA) where: Base-Base interactions energy: -355.636 where: short stacking energy: -138.776 Base-Backbone interact. energy: -0.947 local terms energy: -191.265838 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -29.065 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: 22 Temperature: 1.350000 Total energy: -492.718295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.718295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.318295 (E_RNA) where: Base-Base interactions energy: -250.814 where: short stacking energy: -106.826 Base-Backbone interact. energy: -1.058 local terms energy: -163.446888 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -10.921 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: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -962.890319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.890319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.690319 (E_RNA) where: Base-Base interactions energy: -576.530 where: short stacking energy: -206.704 Base-Backbone interact. energy: 1.335 local terms energy: -254.495203 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -60.638 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -886.264514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.264514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.264514 (E_RNA) where: Base-Base interactions energy: -519.715 where: short stacking energy: -218.086 Base-Backbone interact. energy: -0.697 local terms energy: -248.852625 where: bonds (distance) C4'-P energy: -50.677 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -55.150 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -52.480 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: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -865.821725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.821725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.621725 (E_RNA) where: Base-Base interactions energy: -516.440 where: short stacking energy: -210.534 Base-Backbone interact. energy: -0.837 local terms energy: -251.345098 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -52.545 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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -811.223793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.223793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.223793 (E_RNA) where: Base-Base interactions energy: -505.370 where: short stacking energy: -222.986 Base-Backbone interact. energy: -1.153 local terms energy: -241.699996 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -57.529 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: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -736.192923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.192923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.192923 (E_RNA) where: Base-Base interactions energy: -432.755 where: short stacking energy: -192.154 Base-Backbone interact. energy: 0.575 local terms energy: -223.013312 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -50.724 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -47.104 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: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -662.799872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.799872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.799872 (E_RNA) where: Base-Base interactions energy: -378.693 where: short stacking energy: -170.739 Base-Backbone interact. energy: -1.312 local terms energy: -219.794754 where: bonds (distance) C4'-P energy: -45.809 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -35.507 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: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -696.029792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.029792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.229792 (E_RNA) where: Base-Base interactions energy: -397.025 where: short stacking energy: -161.409 Base-Backbone interact. energy: 0.569 local terms energy: -189.773520 where: bonds (distance) C4'-P energy: -35.679 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -42.168 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: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -646.557976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.557976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.357976 (E_RNA) where: Base-Base interactions energy: -356.815 where: short stacking energy: -138.873 Base-Backbone interact. energy: 0.331 local terms energy: -192.873819 where: bonds (distance) C4'-P energy: -46.253 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -29.960 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: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -574.778647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.778647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.778647 (E_RNA) where: Base-Base interactions energy: -357.561 where: short stacking energy: -169.874 Base-Backbone interact. energy: 0.055 local terms energy: -217.272621 where: bonds (distance) C4'-P energy: -40.352 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -58.903 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -573.943873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.943873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.143873 (E_RNA) where: Base-Base interactions energy: -289.618 where: short stacking energy: -132.275 Base-Backbone interact. energy: -1.561 local terms energy: -181.964514 where: bonds (distance) C4'-P energy: -56.973 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -26.277 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: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -954.392364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.392364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.992364 (E_RNA) where: Base-Base interactions energy: -560.149 where: short stacking energy: -206.230 Base-Backbone interact. energy: -0.014 local terms energy: -262.829518 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -55.211 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -41.398 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: -131.400 (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: 24 Temperature: 0.950000 Total energy: -893.345473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.345473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.145473 (E_RNA) where: Base-Base interactions energy: -507.237 where: short stacking energy: -219.686 Base-Backbone interact. energy: -0.328 local terms energy: -270.580645 where: bonds (distance) C4'-P energy: -53.928 bonds (distance) P-C4' energy: -59.321 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -38.593 tors. eta vs tors. theta energy: -63.923 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: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -876.691994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.691994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.691994 (E_RNA) where: Base-Base interactions energy: -530.033 where: short stacking energy: -216.662 Base-Backbone interact. energy: -1.855 local terms energy: -245.804558 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -50.919 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: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -794.703349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.703349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.903349 (E_RNA) where: Base-Base interactions energy: -469.624 where: short stacking energy: -203.087 Base-Backbone interact. energy: -0.482 local terms energy: -259.797709 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -58.187 flat angles P-C4'-P energy: -43.897 tors. eta vs tors. theta energy: -53.925 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: 24 Temperature: 1.100000 Total energy: -751.986094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.986094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.586094 (E_RNA) where: Base-Base interactions energy: -430.620 where: short stacking energy: -191.876 Base-Backbone interact. energy: -1.090 local terms energy: -233.875358 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -46.154 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: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -683.078587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.078587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.078587 (E_RNA) where: Base-Base interactions energy: -383.629 where: short stacking energy: -179.335 Base-Backbone interact. energy: -1.947 local terms energy: -234.502562 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -52.909 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -48.401 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: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -710.099455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.099455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.899455 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -159.959 Base-Backbone interact. energy: 1.013 local terms energy: -172.384402 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -25.066 Dist. restrs. and SS energy: -133.200 (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: 24 Temperature: 1.250000 Total energy: -688.426230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.426230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.426230 (E_RNA) where: Base-Base interactions energy: -377.786 where: short stacking energy: -148.104 Base-Backbone interact. energy: -1.290 local terms energy: -192.350690 where: bonds (distance) C4'-P energy: -51.810 bonds (distance) P-C4' energy: -50.400 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -19.677 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: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -646.331084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.331084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.731084 (E_RNA) where: Base-Base interactions energy: -338.428 where: short stacking energy: -129.980 Base-Backbone interact. energy: 6.748 local terms energy: -185.051233 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -516.245928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.245928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.245928 (E_RNA) where: Base-Base interactions energy: -316.106 where: short stacking energy: -149.079 Base-Backbone interact. energy: 1.926 local terms energy: -202.065426 where: bonds (distance) C4'-P energy: -43.974 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -948.845067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.845067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.645067 (E_RNA) where: Base-Base interactions energy: -564.695 where: short stacking energy: -214.769 Base-Backbone interact. energy: 1.451 local terms energy: -252.400668 where: bonds (distance) C4'-P energy: -52.179 bonds (distance) P-C4' energy: -55.932 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -41.002 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -912.269129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.269129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.869129 (E_RNA) where: Base-Base interactions energy: -540.437 where: short stacking energy: -231.054 Base-Backbone interact. energy: -2.316 local terms energy: -256.116612 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -50.096 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -65.452 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: 25 Temperature: 1.000000 Total energy: -882.439652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.439652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.839652 (E_RNA) where: Base-Base interactions energy: -530.733 where: short stacking energy: -205.963 Base-Backbone interact. energy: -2.745 local terms energy: -246.361465 where: bonds (distance) C4'-P energy: -49.366 bonds (distance) P-C4' energy: -56.919 flat angles C4'-P-C4' energy: -59.963 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -51.795 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: 25 Temperature: 1.050000 Total energy: -810.032192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.032192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.232192 (E_RNA) where: Base-Base interactions energy: -475.144 where: short stacking energy: -221.125 Base-Backbone interact. energy: 0.777 local terms energy: -270.864403 where: bonds (distance) C4'-P energy: -56.757 bonds (distance) P-C4' energy: -54.919 flat angles C4'-P-C4' energy: -61.690 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -61.439 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: 25 Temperature: 1.100000 Total energy: -763.352221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.352221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.552221 (E_RNA) where: Base-Base interactions energy: -441.593 where: short stacking energy: -191.067 Base-Backbone interact. energy: -1.348 local terms energy: -228.611356 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -36.000 tors. eta vs tors. theta energy: -48.258 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: 25 Temperature: 1.150000 Total energy: -745.488940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.488940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.488940 (E_RNA) where: Base-Base interactions energy: -409.335 where: short stacking energy: -158.092 Base-Backbone interact. energy: -1.268 local terms energy: -199.885735 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -56.340 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -668.703122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.703122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.903122 (E_RNA) where: Base-Base interactions energy: -382.326 where: short stacking energy: -180.244 Base-Backbone interact. energy: -0.925 local terms energy: -220.652160 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -51.465 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -39.846 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: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -729.018452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.018452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.218452 (E_RNA) where: Base-Base interactions energy: -388.210 where: short stacking energy: -138.242 Base-Backbone interact. energy: 0.396 local terms energy: -213.403558 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -62.786 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -31.740 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: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -695.587313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.587313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.987313 (E_RNA) where: Base-Base interactions energy: -396.240 where: short stacking energy: -134.414 Base-Backbone interact. energy: -0.997 local terms energy: -168.750063 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -405.115499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.115499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.915499 (E_RNA) where: Base-Base interactions energy: -263.291 where: short stacking energy: -107.657 Base-Backbone interact. energy: -2.721 local terms energy: -131.903394 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -13.698 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: 26 Temperature: 0.900000 Total energy: -945.927935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.927935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.727935 (E_RNA) where: Base-Base interactions energy: -557.198 where: short stacking energy: -220.881 Base-Backbone interact. energy: -1.548 local terms energy: -253.982318 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -39.316 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -889.740350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.740350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.540350 (E_RNA) where: Base-Base interactions energy: -518.835 where: short stacking energy: -230.090 Base-Backbone interact. energy: -0.088 local terms energy: -255.617483 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -66.776 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: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -866.224471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.224471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.224471 (E_RNA) where: Base-Base interactions energy: -537.515 where: short stacking energy: -207.984 Base-Backbone interact. energy: -0.663 local terms energy: -229.046739 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -58.528 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -45.232 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: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -809.778355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.778355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.978355 (E_RNA) where: Base-Base interactions energy: -495.151 where: short stacking energy: -210.323 Base-Backbone interact. energy: -0.954 local terms energy: -248.873514 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -49.007 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -58.730 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: 26 Temperature: 1.100000 Total energy: -805.358147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.358147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.758147 (E_RNA) where: Base-Base interactions energy: -505.562 where: short stacking energy: -208.199 Base-Backbone interact. energy: 3.358 local terms energy: -209.554473 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -45.308 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: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -758.210141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.210141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.010141 (E_RNA) where: Base-Base interactions energy: -414.079 where: short stacking energy: -172.532 Base-Backbone interact. energy: 1.074 local terms energy: -212.004723 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: -133.200 (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: 26 Temperature: 1.200000 Total energy: -773.177791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.177791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.977791 (E_RNA) where: Base-Base interactions energy: -442.110 where: short stacking energy: -168.129 Base-Backbone interact. energy: -1.539 local terms energy: -205.329512 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: -124.200 (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: 26 Temperature: 1.250000 Total energy: -629.497531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.497531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.097531 (E_RNA) where: Base-Base interactions energy: -366.536 where: short stacking energy: -174.022 Base-Backbone interact. energy: -1.465 local terms energy: -202.096670 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: -59.400 (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: 26 Temperature: 1.300000 Total energy: -717.232035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.232035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.832035 (E_RNA) where: Base-Base interactions energy: -417.393 where: short stacking energy: -164.972 Base-Backbone interact. energy: -1.525 local terms energy: -166.914108 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: -131.400 (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: 26 Temperature: 1.350000 Total energy: -397.481908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.481908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.681908 (E_RNA) where: Base-Base interactions energy: -232.964 where: short stacking energy: -125.909 Base-Backbone interact. energy: -0.836 local terms energy: -161.881352 where: bonds (distance) C4'-P energy: -54.164 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -18.901 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: 27 Temperature: 0.900000 Total energy: -948.020672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.020672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.820672 (E_RNA) where: Base-Base interactions energy: -544.595 where: short stacking energy: -208.192 Base-Backbone interact. energy: -1.429 local terms energy: -268.796352 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -61.160 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -55.034 Dist. restrs. and SS energy: -133.200 (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: 27 Temperature: 0.950000 Total energy: -901.116878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.116878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.116878 (E_RNA) where: Base-Base interactions energy: -545.004 where: short stacking energy: -215.916 Base-Backbone interact. energy: -3.671 local terms energy: -253.441286 where: bonds (distance) C4'-P energy: -56.274 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -60.952 flat angles P-C4'-P energy: -37.580 tors. eta vs tors. theta energy: -49.058 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: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -903.105034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.105034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.705034 (E_RNA) where: Base-Base interactions energy: -525.324 where: short stacking energy: -230.693 Base-Backbone interact. energy: -1.331 local terms energy: -263.050497 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -63.985 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -61.448 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: 27 Temperature: 1.050000 Total energy: -842.585663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.585663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.985663 (E_RNA) where: Base-Base interactions energy: -515.780 where: short stacking energy: -219.646 Base-Backbone interact. energy: 0.241 local terms energy: -224.446664 where: bonds (distance) C4'-P energy: -49.778 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -50.511 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: 27 Temperature: 1.100000 Total energy: -795.122257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.122257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.322257 (E_RNA) where: Base-Base interactions energy: -474.988 where: short stacking energy: -204.312 Base-Backbone interact. energy: -1.911 local terms energy: -253.422973 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -53.497 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -64.908 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: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -783.420768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.420768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.420768 (E_RNA) where: Base-Base interactions energy: -457.961 where: short stacking energy: -181.519 Base-Backbone interact. energy: 1.906 local terms energy: -201.366027 where: bonds (distance) C4'-P energy: -51.446 bonds (distance) P-C4' energy: -50.640 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: -126.000 (S_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: 27 Temperature: 1.200000 Total energy: -768.998884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.998884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.398884 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -176.624 Base-Backbone interact. energy: -1.354 local terms energy: -209.503256 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -48.704 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -43.275 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: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -736.278992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.278992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.078992 (E_RNA) where: Base-Base interactions energy: -420.681 where: short stacking energy: -155.685 Base-Backbone interact. energy: -2.145 local terms energy: -180.252914 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -558.600454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.600454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.400454 (E_RNA) where: Base-Base interactions energy: -304.366 where: short stacking energy: -138.729 Base-Backbone interact. energy: 5.173 local terms energy: -198.207416 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -32.911 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: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -369.157748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.157748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.157748 (E_RNA) where: Base-Base interactions energy: -189.132 where: short stacking energy: -109.412 Base-Backbone interact. energy: -0.159 local terms energy: -161.867067 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -17.503 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: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -958.942031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.942031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.142031 (E_RNA) where: Base-Base interactions energy: -566.761 where: short stacking energy: -210.026 Base-Backbone interact. energy: -0.229 local terms energy: -255.151906 where: bonds (distance) C4'-P energy: -53.888 bonds (distance) P-C4' energy: -50.910 flat angles C4'-P-C4' energy: -59.131 flat angles P-C4'-P energy: -42.285 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: -136.800 (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: -888.348270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.348270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.148270 (E_RNA) where: Base-Base interactions energy: -541.228 where: short stacking energy: -218.633 Base-Backbone interact. energy: 0.062 local terms energy: -240.982016 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -59.933 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -49.637 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: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -893.246980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.246980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.846980 (E_RNA) where: Base-Base interactions energy: -524.961 where: short stacking energy: -218.867 Base-Backbone interact. energy: -0.524 local terms energy: -254.362282 where: bonds (distance) C4'-P energy: -49.468 bonds (distance) P-C4' energy: -50.696 flat angles C4'-P-C4' energy: -57.060 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -63.755 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: 28 Temperature: 1.050000 Total energy: -831.733791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.733791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.733791 (E_RNA) where: Base-Base interactions energy: -498.024 where: short stacking energy: -199.523 Base-Backbone interact. energy: -0.616 local terms energy: -234.093970 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -50.836 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: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -840.456779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.456779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.856779 (E_RNA) where: Base-Base interactions energy: -511.011 where: short stacking energy: -192.030 Base-Backbone interact. energy: 1.693 local terms energy: -201.539636 where: bonds (distance) C4'-P energy: -49.159 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: -129.600 (S_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: 28 Temperature: 1.150000 Total energy: -742.375694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.375694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.575694 (E_RNA) where: Base-Base interactions energy: -464.010 where: short stacking energy: -189.120 Base-Backbone interact. energy: -0.645 local terms energy: -212.920620 where: bonds (distance) C4'-P energy: -47.396 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -45.658 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: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -801.651793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.651793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.851793 (E_RNA) where: Base-Base interactions energy: -470.410 where: short stacking energy: -188.230 Base-Backbone interact. energy: -1.287 local terms energy: -193.154769 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: -136.800 (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: 28 Temperature: 1.250000 Total energy: -743.960108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.960108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.960108 (E_RNA) where: Base-Base interactions energy: -418.816 where: short stacking energy: -170.568 Base-Backbone interact. energy: -0.957 local terms energy: -189.187506 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -57.078 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -520.796751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.796751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.796751 (E_RNA) where: Base-Base interactions energy: -282.777 where: short stacking energy: -126.367 Base-Backbone interact. energy: -0.191 local terms energy: -174.828222 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -16.582 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: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -427.075927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.075927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.075927 (E_RNA) where: Base-Base interactions energy: -240.327 where: short stacking energy: -110.902 Base-Backbone interact. energy: -0.094 local terms energy: -150.655387 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -11.553 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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -930.557171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.557171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.157171 (E_RNA) where: Base-Base interactions energy: -552.802 where: short stacking energy: -207.921 Base-Backbone interact. energy: -0.843 local terms energy: -245.512530 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: -131.400 (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: 29 Temperature: 0.950000 Total energy: -904.659089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.659089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.259089 (E_RNA) where: Base-Base interactions energy: -547.051 where: short stacking energy: -222.764 Base-Backbone interact. energy: -0.828 local terms energy: -252.379611 where: bonds (distance) C4'-P energy: -58.273 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -57.067 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -52.549 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: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -878.705023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.705023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.505023 (E_RNA) where: Base-Base interactions energy: -515.668 where: short stacking energy: -206.467 Base-Backbone interact. energy: -0.934 local terms energy: -246.902952 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -60.048 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -56.490 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: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -887.736449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.736449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.936449 (E_RNA) where: Base-Base interactions energy: -511.548 where: short stacking energy: -201.182 Base-Backbone interact. energy: -0.540 local terms energy: -247.848829 where: bonds (distance) C4'-P energy: -57.610 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -53.865 Dist. restrs. and SS energy: -127.800 (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: 29 Temperature: 1.100000 Total energy: -780.916388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.916388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.916388 (E_RNA) where: Base-Base interactions energy: -460.953 where: short stacking energy: -179.556 Base-Backbone interact. energy: 0.990 local terms energy: -221.952871 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -51.037 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: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -822.787703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.787703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.587703 (E_RNA) where: Base-Base interactions energy: -477.548 where: short stacking energy: -196.521 Base-Backbone interact. energy: -0.788 local terms energy: -211.252528 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -54.390 Dist. restrs. and SS energy: -133.200 (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: 29 Temperature: 1.200000 Total energy: -723.566983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.566983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.766983 (E_RNA) where: Base-Base interactions energy: -439.065 where: short stacking energy: -177.582 Base-Backbone interact. energy: 0.795 local terms energy: -220.496892 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -41.753 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: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -763.738148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.738148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.538148 (E_RNA) where: Base-Base interactions energy: -414.695 where: short stacking energy: -175.305 Base-Backbone interact. energy: 0.892 local terms energy: -216.735601 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -523.887452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.887452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.887452 (E_RNA) where: Base-Base interactions energy: -276.405 where: short stacking energy: -112.926 Base-Backbone interact. energy: -0.734 local terms energy: -183.748934 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -18.559 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: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -434.690471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.690471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.090471 (E_RNA) where: Base-Base interactions energy: -242.406 where: short stacking energy: -122.389 Base-Backbone interact. energy: -0.393 local terms energy: -152.291607 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -9.838 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: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -945.919380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.919380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.519380 (E_RNA) where: Base-Base interactions energy: -561.684 where: short stacking energy: -209.799 Base-Backbone interact. energy: -1.374 local terms energy: -251.461916 where: bonds (distance) C4'-P energy: -54.500 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -58.587 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: -131.400 (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: 30 Temperature: 0.950000 Total energy: -906.522073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.522073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.122073 (E_RNA) where: Base-Base interactions energy: -561.598 where: short stacking energy: -211.445 Base-Backbone interact. energy: -1.230 local terms energy: -239.293892 where: bonds (distance) C4'-P energy: -50.339 bonds (distance) P-C4' energy: -56.628 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -42.177 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: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -892.268548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.268548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.068548 (E_RNA) where: Base-Base interactions energy: -531.397 where: short stacking energy: -209.195 Base-Backbone interact. energy: 0.918 local terms energy: -237.590222 where: bonds (distance) C4'-P energy: -52.784 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -60.637 flat angles P-C4'-P energy: -33.988 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: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -851.085087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.085087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.485087 (E_RNA) where: Base-Base interactions energy: -494.739 where: short stacking energy: -199.402 Base-Backbone interact. energy: -0.305 local terms energy: -244.441520 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -54.116 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -58.599 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: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -891.608651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.608651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.808651 (E_RNA) where: Base-Base interactions energy: -537.261 where: short stacking energy: -210.773 Base-Backbone interact. energy: -0.362 local terms energy: -217.185493 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -53.025 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: -136.800 (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: 30 Temperature: 1.150000 Total energy: -725.795397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.795397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.795397 (E_RNA) where: Base-Base interactions energy: -407.153 where: short stacking energy: -161.752 Base-Backbone interact. energy: -0.886 local terms energy: -227.756404 where: bonds (distance) C4'-P energy: -50.005 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -45.596 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: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -807.073443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.073443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.073443 (E_RNA) where: Base-Base interactions energy: -462.491 where: short stacking energy: -188.605 Base-Backbone interact. energy: 1.729 local terms energy: -211.311543 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -682.296758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.296758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.496758 (E_RNA) where: Base-Base interactions energy: -387.514 where: short stacking energy: -169.333 Base-Backbone interact. energy: 0.759 local terms energy: -230.742051 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -45.195 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: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -511.161718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.161718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.761718 (E_RNA) where: Base-Base interactions energy: -279.058 where: short stacking energy: -113.574 Base-Backbone interact. energy: 0.189 local terms energy: -181.892508 where: bonds (distance) C4'-P energy: -57.640 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -10.438 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: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -487.009367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.009367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.209367 (E_RNA) where: Base-Base interactions energy: -273.354 where: short stacking energy: -116.623 Base-Backbone interact. energy: -2.318 local terms energy: -146.537799 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -6.383 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: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -942.155243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.155243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.955243 (E_RNA) where: Base-Base interactions energy: -566.805 where: short stacking energy: -213.904 Base-Backbone interact. energy: -1.218 local terms energy: -240.933079 where: bonds (distance) C4'-P energy: -54.270 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -933.800742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.800742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.200742 (E_RNA) where: Base-Base interactions energy: -558.307 where: short stacking energy: -211.104 Base-Backbone interact. energy: -0.456 local terms energy: -245.437775 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -59.885 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -862.869746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.869746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.869746 (E_RNA) where: Base-Base interactions energy: -527.353 where: short stacking energy: -206.851 Base-Backbone interact. energy: 0.766 local terms energy: -228.282562 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -53.361 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -48.166 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: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -859.768959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.768959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.968959 (E_RNA) where: Base-Base interactions energy: -497.022 where: short stacking energy: -197.979 Base-Backbone interact. energy: 0.254 local terms energy: -226.200555 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: -136.800 (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: 31 Temperature: 1.100000 Total energy: -847.259199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.259199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.059199 (E_RNA) where: Base-Base interactions energy: -491.426 where: short stacking energy: -189.252 Base-Backbone interact. energy: -2.547 local terms energy: -220.086188 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: -133.200 (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: 31 Temperature: 1.150000 Total energy: -866.706622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.706622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.906622 (E_RNA) where: Base-Base interactions energy: -503.254 where: short stacking energy: -200.047 Base-Backbone interact. energy: -0.912 local terms energy: -225.740083 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: -136.800 (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: -654.659444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.659444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.459444 (E_RNA) where: Base-Base interactions energy: -376.252 where: short stacking energy: -146.591 Base-Backbone interact. energy: -1.293 local terms energy: -197.914682 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -32.823 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: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -682.815701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.815701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.015701 (E_RNA) where: Base-Base interactions energy: -398.457 where: short stacking energy: -174.197 Base-Backbone interact. energy: -1.237 local terms energy: -218.321637 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -49.301 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: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -464.084440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.084440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.484440 (E_RNA) where: Base-Base interactions energy: -241.599 where: short stacking energy: -98.057 Base-Backbone interact. energy: 0.189 local terms energy: -156.074652 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -3.164 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: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -460.428847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.428847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.628847 (E_RNA) where: Base-Base interactions energy: -226.470 where: short stacking energy: -113.772 Base-Backbone interact. energy: -0.654 local terms energy: -168.504593 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -11.310 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: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -975.706476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.706476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.306476 (E_RNA) where: Base-Base interactions energy: -588.320 where: short stacking energy: -230.089 Base-Backbone interact. energy: -1.488 local terms energy: -254.498988 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -55.219 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: -131.400 (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: 32 Temperature: 0.950000 Total energy: -910.841347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.841347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.041347 (E_RNA) where: Base-Base interactions energy: -525.344 where: short stacking energy: -210.951 Base-Backbone interact. energy: -1.189 local terms energy: -247.508214 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -55.787 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -41.165 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: -136.800 (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: 32 Temperature: 1.000000 Total energy: -922.364541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.364541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.364541 (E_RNA) where: Base-Base interactions energy: -530.585 where: short stacking energy: -205.166 Base-Backbone interact. energy: -1.304 local terms energy: -255.475739 where: bonds (distance) C4'-P energy: -54.642 bonds (distance) P-C4' energy: -58.134 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -864.437927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.437927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.437927 (E_RNA) where: Base-Base interactions energy: -534.732 where: short stacking energy: -208.676 Base-Backbone interact. energy: -1.320 local terms energy: -220.385441 where: bonds (distance) C4'-P energy: -50.202 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -41.019 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: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -889.717457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.717457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.517457 (E_RNA) where: Base-Base interactions energy: -506.291 where: short stacking energy: -208.878 Base-Backbone interact. energy: -1.492 local terms energy: -248.734586 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -54.294 Dist. restrs. and SS energy: -133.200 (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: 32 Temperature: 1.150000 Total energy: -827.403973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.403973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.403973 (E_RNA) where: Base-Base interactions energy: -482.199 where: short stacking energy: -205.777 Base-Backbone interact. energy: 0.263 local terms energy: -210.468119 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -693.133940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.133940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.133940 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -181.839 Base-Backbone interact. energy: -0.617 local terms energy: -198.943087 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -42.503 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: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -679.464412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.464412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.464412 (E_RNA) where: Base-Base interactions energy: -374.846 where: short stacking energy: -161.846 Base-Backbone interact. energy: 0.882 local terms energy: -224.499576 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -46.713 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: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -486.566766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.566766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.566766 (E_RNA) where: Base-Base interactions energy: -249.843 where: short stacking energy: -114.871 Base-Backbone interact. energy: -0.670 local terms energy: -173.054484 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -49.529 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -17.582 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: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -452.184073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.184073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.384073 (E_RNA) where: Base-Base interactions energy: -240.982 where: short stacking energy: -105.506 Base-Backbone interact. energy: 9.513 local terms energy: -155.914646 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -4.480 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: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -979.023319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.023319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.823319 (E_RNA) where: Base-Base interactions energy: -581.769 where: short stacking energy: -227.078 Base-Backbone interact. energy: -1.200 local terms energy: -271.854866 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -56.637 flat angles C4'-P-C4' energy: -59.223 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -58.144 Dist. restrs. and SS energy: -124.200 (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: 33 Temperature: 0.950000 Total energy: -996.961471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.961471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.161471 (E_RNA) where: Base-Base interactions energy: -580.022 where: short stacking energy: -248.271 Base-Backbone interact. energy: -0.793 local terms energy: -279.346675 where: bonds (distance) C4'-P energy: -59.442 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -64.575 flat angles P-C4'-P energy: -39.061 tors. eta vs tors. theta energy: -70.322 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -864.090674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.090674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.090674 (E_RNA) where: Base-Base interactions energy: -494.460 where: short stacking energy: -186.670 Base-Backbone interact. energy: 2.758 local terms energy: -237.389514 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -909.138218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.138218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.338218 (E_RNA) where: Base-Base interactions energy: -511.301 where: short stacking energy: -215.936 Base-Backbone interact. energy: -1.590 local terms energy: -259.448063 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -59.083 flat angles P-C4'-P energy: -35.759 tors. eta vs tors. theta energy: -59.659 Dist. restrs. and SS energy: -136.800 (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: 33 Temperature: 1.100000 Total energy: -840.200628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.200628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.600628 (E_RNA) where: Base-Base interactions energy: -515.981 where: short stacking energy: -196.213 Base-Backbone interact. energy: 2.101 local terms energy: -223.720798 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -51.323 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -47.746 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: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -838.259746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.259746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.459746 (E_RNA) where: Base-Base interactions energy: -475.407 where: short stacking energy: -170.251 Base-Backbone interact. energy: 0.704 local terms energy: -226.756763 where: bonds (distance) C4'-P energy: -51.824 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: -136.800 (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: 33 Temperature: 1.200000 Total energy: -698.880567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.880567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.680567 (E_RNA) where: Base-Base interactions energy: -416.138 where: short stacking energy: -188.029 Base-Backbone interact. energy: 1.848 local terms energy: -223.390206 where: bonds (distance) C4'-P energy: -52.316 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -40.909 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: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -611.780765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.780765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.980765 (E_RNA) where: Base-Base interactions energy: -326.868 where: short stacking energy: -130.404 Base-Backbone interact. energy: -2.115 local terms energy: -181.997204 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -25.879 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: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -508.159443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.159443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.959443 (E_RNA) where: Base-Base interactions energy: -250.641 where: short stacking energy: -101.124 Base-Backbone interact. energy: 0.038 local terms energy: -196.356462 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -51.755 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -19.491 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: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -479.005572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.005572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.205572 (E_RNA) where: Base-Base interactions energy: -235.991 where: short stacking energy: -104.150 Base-Backbone interact. energy: -1.291 local terms energy: -167.923098 where: bonds (distance) C4'-P energy: -51.992 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -12.598 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: 34 Temperature: 0.900000 Total energy: -1003.018679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.018679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.218679 (E_RNA) where: Base-Base interactions energy: -590.048 where: short stacking energy: -258.882 Base-Backbone interact. energy: 1.061 local terms energy: -277.231788 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -73.168 Dist. restrs. and SS energy: -136.800 (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: 34 Temperature: 0.950000 Total energy: -968.909700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.909700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.909700 (E_RNA) where: Base-Base interactions energy: -588.479 where: short stacking energy: -221.392 Base-Backbone interact. energy: -1.935 local terms energy: -252.495313 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -48.821 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -55.412 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -942.223657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.223657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.223657 (E_RNA) where: Base-Base interactions energy: -553.932 where: short stacking energy: -215.409 Base-Backbone interact. energy: -1.985 local terms energy: -251.306338 where: bonds (distance) C4'-P energy: -55.649 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -59.348 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -57.976 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -844.070653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.070653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.670653 (E_RNA) where: Base-Base interactions energy: -477.613 where: short stacking energy: -201.062 Base-Backbone interact. energy: 0.766 local terms energy: -235.823114 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -36.623 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: -131.400 (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: 34 Temperature: 1.100000 Total energy: -881.190309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.190309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.390309 (E_RNA) where: Base-Base interactions energy: -493.091 where: short stacking energy: -189.929 Base-Backbone interact. energy: -0.302 local terms energy: -259.997772 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -61.512 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -52.331 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: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -805.743030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.743030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.143030 (E_RNA) where: Base-Base interactions energy: -479.357 where: short stacking energy: -175.330 Base-Backbone interact. energy: -0.487 local terms energy: -223.299323 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -39.278 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: 34 Temperature: 1.200000 Total energy: -717.550490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.550490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.550490 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -194.706 Base-Backbone interact. energy: -0.129 local terms energy: -224.038541 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -49.548 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: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -586.974144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.974144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.974144 (E_RNA) where: Base-Base interactions energy: -302.062 where: short stacking energy: -150.723 Base-Backbone interact. energy: 1.941 local terms energy: -196.853364 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -56.394 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -26.900 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: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -519.682469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.682469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.882469 (E_RNA) where: Base-Base interactions energy: -287.636 where: short stacking energy: -131.971 Base-Backbone interact. energy: -1.607 local terms energy: -165.640052 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -21.262 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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -516.038558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.038558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.838558 (E_RNA) where: Base-Base interactions energy: -279.053 where: short stacking energy: -111.630 Base-Backbone interact. energy: 7.766 local terms energy: -165.551476 where: bonds (distance) C4'-P energy: -51.986 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -21.003 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: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1015.161639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.161639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.361639 (E_RNA) where: Base-Base interactions energy: -598.301 where: short stacking energy: -261.087 Base-Backbone interact. energy: 0.161 local terms energy: -280.222188 where: bonds (distance) C4'-P energy: -58.892 bonds (distance) P-C4' energy: -50.717 flat angles C4'-P-C4' energy: -58.577 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -70.386 Dist. restrs. and SS energy: -136.800 (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: 35 Temperature: 0.950000 Total energy: -982.256981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.256981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.456981 (E_RNA) where: Base-Base interactions energy: -582.751 where: short stacking energy: -240.840 Base-Backbone interact. energy: 0.317 local terms energy: -263.022765 where: bonds (distance) C4'-P energy: -49.714 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -65.674 Dist. restrs. and SS energy: -136.800 (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: 35 Temperature: 1.000000 Total energy: -938.150089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.150089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.350089 (E_RNA) where: Base-Base interactions energy: -562.270 where: short stacking energy: -210.933 Base-Backbone interact. energy: -1.090 local terms energy: -246.990606 where: bonds (distance) C4'-P energy: -54.540 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -54.371 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -49.796 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: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -898.523290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.523290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.323290 (E_RNA) where: Base-Base interactions energy: -529.634 where: short stacking energy: -211.696 Base-Backbone interact. energy: 2.124 local terms energy: -237.812821 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -822.391548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.391548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.791548 (E_RNA) where: Base-Base interactions energy: -469.900 where: short stacking energy: -173.554 Base-Backbone interact. energy: -0.457 local terms energy: -222.435465 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -53.752 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -834.081130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.081130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.681130 (E_RNA) where: Base-Base interactions energy: -490.153 where: short stacking energy: -181.620 Base-Backbone interact. energy: 1.700 local terms energy: -241.228290 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -45.963 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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -680.554045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.554045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.354045 (E_RNA) where: Base-Base interactions energy: -395.645 where: short stacking energy: -148.853 Base-Backbone interact. energy: 0.828 local terms energy: -224.537355 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -38.761 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: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -548.022796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.022796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.222796 (E_RNA) where: Base-Base interactions energy: -276.717 where: short stacking energy: -120.678 Base-Backbone interact. energy: -0.648 local terms energy: -187.857336 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -22.229 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: 35 Temperature: 1.300000 Total energy: -562.096615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.096615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.496615 (E_RNA) where: Base-Base interactions energy: -290.089 where: short stacking energy: -123.428 Base-Backbone interact. energy: 1.085 local terms energy: -170.492304 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -46.735 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -15.740 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: 35 Temperature: 1.350000 Total energy: -553.833459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.833459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.233459 (E_RNA) where: Base-Base interactions energy: -314.549 where: short stacking energy: -120.406 Base-Backbone interact. energy: 3.777 local terms energy: -140.461081 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -1.103 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: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1021.150028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.150028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.150028 (E_RNA) where: Base-Base interactions energy: -612.059 where: short stacking energy: -252.192 Base-Backbone interact. energy: -1.400 local terms energy: -272.691567 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -59.259 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -72.882 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -964.418592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.418592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.618592 (E_RNA) where: Base-Base interactions energy: -581.094 where: short stacking energy: -235.438 Base-Backbone interact. energy: -2.569 local terms energy: -243.955613 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -58.380 Dist. restrs. and SS energy: -136.800 (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: 36 Temperature: 1.000000 Total energy: -927.597883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.597883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.797883 (E_RNA) where: Base-Base interactions energy: -535.195 where: short stacking energy: -226.520 Base-Backbone interact. energy: 0.177 local terms energy: -255.779561 where: bonds (distance) C4'-P energy: -53.661 bonds (distance) P-C4' energy: -58.445 flat angles C4'-P-C4' energy: -52.659 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -61.196 Dist. restrs. and SS energy: -136.800 (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: 36 Temperature: 1.050000 Total energy: -935.371165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.371165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.171165 (E_RNA) where: Base-Base interactions energy: -576.533 where: short stacking energy: -220.361 Base-Backbone interact. energy: 2.039 local terms energy: -236.677002 where: bonds (distance) C4'-P energy: -53.287 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: -124.200 (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: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -812.938929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.938929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.738929 (E_RNA) where: Base-Base interactions energy: -460.971 where: short stacking energy: -180.711 Base-Backbone interact. energy: 4.087 local terms energy: -222.855669 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -53.370 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: -133.200 (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: 36 Temperature: 1.150000 Total energy: -807.746228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.746228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.746228 (E_RNA) where: Base-Base interactions energy: -485.975 where: short stacking energy: -184.718 Base-Backbone interact. energy: -0.690 local terms energy: -213.081514 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -40.736 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: 36 Temperature: 1.200000 Total energy: -683.107512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.107512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.107512 (E_RNA) where: Base-Base interactions energy: -407.295 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.482 local terms energy: -212.331229 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -58.591 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -32.830 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: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -535.370304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.370304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.370304 (E_RNA) where: Base-Base interactions energy: -272.120 where: short stacking energy: -117.474 Base-Backbone interact. energy: 7.108 local terms energy: -189.358974 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -51.988 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -19.053 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: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -572.677613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.677613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.677613 (E_RNA) where: Base-Base interactions energy: -289.972 where: short stacking energy: -99.155 Base-Backbone interact. energy: 3.770 local terms energy: -178.475036 where: bonds (distance) C4'-P energy: -52.265 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -40.829 tors. eta vs tors. theta energy: -3.789 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: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -617.556803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.556803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.356803 (E_RNA) where: Base-Base interactions energy: -351.415 where: short stacking energy: -140.850 Base-Backbone interact. energy: 7.460 local terms energy: -158.401326 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -17.536 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: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1020.857389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.857389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.057389 (E_RNA) where: Base-Base interactions energy: -596.265 where: short stacking energy: -252.277 Base-Backbone interact. energy: -2.024 local terms energy: -285.768874 where: bonds (distance) C4'-P energy: -57.418 bonds (distance) P-C4' energy: -61.621 flat angles C4'-P-C4' energy: -62.139 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -67.637 Dist. restrs. and SS energy: -136.800 (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: 37 Temperature: 0.950000 Total energy: -976.243408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.243408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.243408 (E_RNA) where: Base-Base interactions energy: -574.671 where: short stacking energy: -245.004 Base-Backbone interact. energy: 0.092 local terms energy: -266.664469 where: bonds (distance) C4'-P energy: -55.252 bonds (distance) P-C4' energy: -59.012 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -67.490 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -923.279273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.279273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.279273 (E_RNA) where: Base-Base interactions energy: -543.831 where: short stacking energy: -228.282 Base-Backbone interact. energy: -2.212 local terms energy: -242.236382 where: bonds (distance) C4'-P energy: -55.769 bonds (distance) P-C4' energy: -52.321 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -52.618 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -915.599486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.599486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.999486 (E_RNA) where: Base-Base interactions energy: -561.628 where: short stacking energy: -205.551 Base-Backbone interact. energy: 1.915 local terms energy: -235.286406 where: bonds (distance) C4'-P energy: -54.639 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -55.109 flat angles P-C4'-P energy: -36.249 tors. eta vs tors. theta energy: -44.883 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: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -841.924192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.924192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.924192 (E_RNA) where: Base-Base interactions energy: -488.929 where: short stacking energy: -189.931 Base-Backbone interact. energy: 3.687 local terms energy: -221.682054 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -814.267845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.267845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.067845 (E_RNA) where: Base-Base interactions energy: -510.572 where: short stacking energy: -190.797 Base-Backbone interact. energy: -0.830 local terms energy: -205.665581 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -37.437 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: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -700.977693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.977693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.177693 (E_RNA) where: Base-Base interactions energy: -421.622 where: short stacking energy: -178.884 Base-Backbone interact. energy: 0.436 local terms energy: -214.992575 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -47.148 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: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -720.901914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.901914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.701914 (E_RNA) where: Base-Base interactions energy: -399.392 where: short stacking energy: -168.544 Base-Backbone interact. energy: 0.482 local terms energy: -197.792095 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -47.435 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -511.927667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.927667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.927667 (E_RNA) where: Base-Base interactions energy: -259.319 where: short stacking energy: -109.319 Base-Backbone interact. energy: -0.942 local terms energy: -188.667116 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -55.440 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -16.234 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: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -621.303486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.303486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.503486 (E_RNA) where: Base-Base interactions energy: -330.768 where: short stacking energy: -130.568 Base-Backbone interact. energy: -2.919 local terms energy: -168.816403 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -51.070 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -16.033 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: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1009.085789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.085789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.085789 (E_RNA) where: Base-Base interactions energy: -589.763 where: short stacking energy: -251.518 Base-Backbone interact. energy: -1.845 local terms energy: -282.477479 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -60.545 flat angles P-C4'-P energy: -46.430 tors. eta vs tors. theta energy: -66.545 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -968.466642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.466642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.466642 (E_RNA) where: Base-Base interactions energy: -575.866 where: short stacking energy: -232.024 Base-Backbone interact. energy: -1.042 local terms energy: -256.559014 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -61.180 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -63.569 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -930.349012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.349012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.349012 (E_RNA) where: Base-Base interactions energy: -542.017 where: short stacking energy: -222.255 Base-Backbone interact. energy: -0.365 local terms energy: -252.966756 where: bonds (distance) C4'-P energy: -59.007 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -57.473 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -895.085521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.085521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.285521 (E_RNA) where: Base-Base interactions energy: -528.970 where: short stacking energy: -211.108 Base-Backbone interact. energy: 1.574 local terms energy: -239.889019 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -49.452 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: -127.800 (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: 38 Temperature: 1.100000 Total energy: -834.160132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.160132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.760132 (E_RNA) where: Base-Base interactions energy: -476.977 where: short stacking energy: -176.559 Base-Backbone interact. energy: 4.483 local terms energy: -230.265829 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -53.512 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -817.296126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.296126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.896126 (E_RNA) where: Base-Base interactions energy: -498.188 where: short stacking energy: -197.199 Base-Backbone interact. energy: -1.189 local terms energy: -213.519850 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -49.479 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -45.187 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: 38 Temperature: 1.200000 Total energy: -764.450521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.450521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.050521 (E_RNA) where: Base-Base interactions energy: -437.624 where: short stacking energy: -164.345 Base-Backbone interact. energy: 1.073 local terms energy: -196.499249 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: -131.400 (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: 38 Temperature: 1.250000 Total energy: -687.342709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.342709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.942709 (E_RNA) where: Base-Base interactions energy: -421.551 where: short stacking energy: -186.639 Base-Backbone interact. energy: -0.280 local terms energy: -206.111284 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -56.934 Dist. restrs. and SS energy: -59.400 (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: 38 Temperature: 1.300000 Total energy: -649.512720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.512720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.312720 (E_RNA) where: Base-Base interactions energy: -366.534 where: short stacking energy: -129.604 Base-Backbone interact. energy: 0.502 local terms energy: -168.281316 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -21.781 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: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -471.213741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.213741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.013741 (E_RNA) where: Base-Base interactions energy: -238.669 where: short stacking energy: -104.590 Base-Backbone interact. energy: -1.730 local terms energy: -169.614693 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -46.029 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -14.481 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: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1006.447258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.447258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.447258 (E_RNA) where: Base-Base interactions energy: -587.756 where: short stacking energy: -249.871 Base-Backbone interact. energy: -0.122 local terms energy: -283.569066 where: bonds (distance) C4'-P energy: -55.789 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -65.694 flat angles P-C4'-P energy: -42.451 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -977.529787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.529787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.529787 (E_RNA) where: Base-Base interactions energy: -564.871 where: short stacking energy: -239.637 Base-Backbone interact. energy: -1.179 local terms energy: -276.480389 where: bonds (distance) C4'-P energy: -59.564 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -56.253 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -67.923 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -926.023636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.023636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.023636 (E_RNA) where: Base-Base interactions energy: -540.245 where: short stacking energy: -230.204 Base-Backbone interact. energy: 4.798 local terms energy: -255.576721 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -54.668 flat angles C4'-P-C4' energy: -47.245 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -59.946 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -887.155738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.155738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.355738 (E_RNA) where: Base-Base interactions energy: -516.313 where: short stacking energy: -209.677 Base-Backbone interact. energy: 5.975 local terms energy: -240.017854 where: bonds (distance) C4'-P energy: -57.885 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -61.245 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: -136.800 (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: 39 Temperature: 1.100000 Total energy: -855.784398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.784398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.184398 (E_RNA) where: Base-Base interactions energy: -515.168 where: short stacking energy: -180.015 Base-Backbone interact. energy: -1.262 local terms energy: -209.754260 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -40.363 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: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -842.626229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.626229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.426229 (E_RNA) where: Base-Base interactions energy: -514.942 where: short stacking energy: -199.705 Base-Backbone interact. energy: -1.017 local terms energy: -229.467064 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -57.795 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -49.574 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: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -777.949999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.949999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.749999 (E_RNA) where: Base-Base interactions energy: -441.287 where: short stacking energy: -177.475 Base-Backbone interact. energy: -0.815 local terms energy: -202.647825 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -49.820 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: -133.200 (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: 39 Temperature: 1.250000 Total energy: -702.541963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.541963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.341963 (E_RNA) where: Base-Base interactions energy: -408.339 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.639 local terms energy: -232.363416 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -54.394 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -51.633 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: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -667.672283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.672283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.872283 (E_RNA) where: Base-Base interactions energy: -376.661 where: short stacking energy: -136.290 Base-Backbone interact. energy: -1.202 local terms energy: -171.009221 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -23.127 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: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -521.772976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.772976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.572976 (E_RNA) where: Base-Base interactions energy: -270.257 where: short stacking energy: -115.710 Base-Backbone interact. energy: -0.551 local terms energy: -171.765031 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -12.940 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: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1007.204881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.204881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.204881 (E_RNA) where: Base-Base interactions energy: -585.753 where: short stacking energy: -245.692 Base-Backbone interact. energy: -0.287 local terms energy: -286.165008 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -63.694 flat angles P-C4'-P energy: -49.559 tors. eta vs tors. theta energy: -71.289 Dist. restrs. and SS energy: -135.000 (S_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: 40 Temperature: 0.950000 Total energy: -982.158974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.158974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.158974 (E_RNA) where: Base-Base interactions energy: -587.510 where: short stacking energy: -234.687 Base-Backbone interact. energy: -1.213 local terms energy: -258.435721 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -59.259 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -36.006 tors. eta vs tors. theta energy: -65.558 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -949.018859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.018859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.218859 (E_RNA) where: Base-Base interactions energy: -567.398 where: short stacking energy: -229.538 Base-Backbone interact. energy: -2.587 local terms energy: -242.234038 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -59.516 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -893.711377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.711377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.911377 (E_RNA) where: Base-Base interactions energy: -531.426 where: short stacking energy: -210.190 Base-Backbone interact. energy: 3.905 local terms energy: -229.390818 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -55.149 Dist. restrs. and SS energy: -136.800 (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: 40 Temperature: 1.100000 Total energy: -836.186790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.186790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.186790 (E_RNA) where: Base-Base interactions energy: -500.291 where: short stacking energy: -199.539 Base-Backbone interact. energy: -1.348 local terms energy: -235.547922 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -34.566 tors. eta vs tors. theta energy: -54.207 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: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -828.663324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.663324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.063324 (E_RNA) where: Base-Base interactions energy: -480.063 where: short stacking energy: -186.539 Base-Backbone interact. energy: -0.021 local terms energy: -227.979370 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -60.781 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -50.063 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: 40 Temperature: 1.200000 Total energy: -788.583816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.583816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.783816 (E_RNA) where: Base-Base interactions energy: -463.405 where: short stacking energy: -178.427 Base-Backbone interact. energy: -0.346 local terms energy: -197.033097 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: -127.800 (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: 40 Temperature: 1.250000 Total energy: -665.679132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.679132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.479132 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -155.692 Base-Backbone interact. energy: -1.166 local terms energy: -210.426290 where: bonds (distance) C4'-P energy: -52.995 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -31.503 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: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -679.953863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.953863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553863 (E_RNA) where: Base-Base interactions energy: -368.121 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.964 local terms energy: -188.468208 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -38.031 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: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -532.830692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.830692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.830692 (E_RNA) where: Base-Base interactions energy: -285.890 where: short stacking energy: -138.075 Base-Backbone interact. energy: 0.859 local terms energy: -166.799381 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -28.065 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: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1007.455096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.455096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.655096 (E_RNA) where: Base-Base interactions energy: -580.287 where: short stacking energy: -252.776 Base-Backbone interact. energy: -0.337 local terms energy: -290.030586 where: bonds (distance) C4'-P energy: -58.038 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -62.041 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -75.920 Dist. restrs. and SS energy: -136.800 (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: 41 Temperature: 0.950000 Total energy: -981.036466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.036466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.836466 (E_RNA) where: Base-Base interactions energy: -587.856 where: short stacking energy: -231.614 Base-Backbone interact. energy: -0.219 local terms energy: -259.761751 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -52.164 flat angles C4'-P-C4' energy: -61.623 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: -133.200 (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: 41 Temperature: 1.000000 Total energy: -938.284476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.284476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.484476 (E_RNA) where: Base-Base interactions energy: -539.944 where: short stacking energy: -220.884 Base-Backbone interact. energy: -0.945 local terms energy: -260.594689 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -59.048 flat angles C4'-P-C4' energy: -59.324 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -63.980 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -887.805400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.805400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.605400 (E_RNA) where: Base-Base interactions energy: -531.944 where: short stacking energy: -206.183 Base-Backbone interact. energy: 5.884 local terms energy: -228.545075 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -58.072 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: -133.200 (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: 41 Temperature: 1.100000 Total energy: -853.727013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.727013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.927013 (E_RNA) where: Base-Base interactions energy: -523.251 where: short stacking energy: -202.514 Base-Backbone interact. energy: -0.474 local terms energy: -229.201863 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -45.205 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -55.532 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: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -811.119558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.119558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.319558 (E_RNA) where: Base-Base interactions energy: -480.223 where: short stacking energy: -181.527 Base-Backbone interact. energy: 5.105 local terms energy: -199.202309 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: -136.800 (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: 41 Temperature: 1.200000 Total energy: -783.965429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.965429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.165429 (E_RNA) where: Base-Base interactions energy: -442.842 where: short stacking energy: -180.923 Base-Backbone interact. energy: -1.479 local terms energy: -211.843524 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -39.343 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: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -665.342394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.342394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.542394 (E_RNA) where: Base-Base interactions energy: -401.865 where: short stacking energy: -169.810 Base-Backbone interact. energy: 1.298 local terms energy: -199.974464 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -38.316 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -39.498 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: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -709.872276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.872276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.072276 (E_RNA) where: Base-Base interactions energy: -402.338 where: short stacking energy: -172.090 Base-Backbone interact. energy: -3.783 local terms energy: -193.951266 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -50.871 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -36.795 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: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -526.514289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.514289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.514289 (E_RNA) where: Base-Base interactions energy: -284.420 where: short stacking energy: -119.380 Base-Backbone interact. energy: -2.821 local terms energy: -158.274114 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -17.030 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: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1023.254986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.254986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.054986 (E_RNA) where: Base-Base interactions energy: -607.953 where: short stacking energy: -266.697 Base-Backbone interact. energy: 0.151 local terms energy: -282.253021 where: bonds (distance) C4'-P energy: -51.537 bonds (distance) P-C4' energy: -52.330 flat angles C4'-P-C4' energy: -59.799 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -78.382 Dist. restrs. and SS energy: -133.200 (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: 42 Temperature: 0.950000 Total energy: -979.568493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.568493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.568493 (E_RNA) where: Base-Base interactions energy: -582.558 where: short stacking energy: -220.865 Base-Backbone interact. energy: -0.951 local terms energy: -261.058998 where: bonds (distance) C4'-P energy: -48.484 bonds (distance) P-C4' energy: -61.261 flat angles C4'-P-C4' energy: -62.111 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -934.392030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.392030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.592030 (E_RNA) where: Base-Base interactions energy: -547.801 where: short stacking energy: -222.546 Base-Backbone interact. energy: -0.777 local terms energy: -249.013957 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -57.401 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -58.286 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -937.944522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.944522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.544522 (E_RNA) where: Base-Base interactions energy: -574.994 where: short stacking energy: -217.368 Base-Backbone interact. energy: 4.596 local terms energy: -236.147221 where: bonds (distance) C4'-P energy: -52.317 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -61.372 Dist. restrs. and SS energy: -131.400 (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: 42 Temperature: 1.100000 Total energy: -899.239189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.239189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.039189 (E_RNA) where: Base-Base interactions energy: -522.507 where: short stacking energy: -211.922 Base-Backbone interact. energy: 5.296 local terms energy: -248.828865 where: bonds (distance) C4'-P energy: -50.561 bonds (distance) P-C4' energy: -54.524 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -35.911 tors. eta vs tors. theta energy: -58.580 Dist. restrs. and SS energy: -133.200 (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: 42 Temperature: 1.150000 Total energy: -819.580920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.580920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.580920 (E_RNA) where: Base-Base interactions energy: -492.637 where: short stacking energy: -208.148 Base-Backbone interact. energy: -1.490 local terms energy: -226.454000 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -50.743 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: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -801.661466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.661466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.461466 (E_RNA) where: Base-Base interactions energy: -472.472 where: short stacking energy: -181.855 Base-Backbone interact. energy: -1.558 local terms energy: -203.431358 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -35.425 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: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -669.841396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.841396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.841396 (E_RNA) where: Base-Base interactions energy: -398.409 where: short stacking energy: -180.868 Base-Backbone interact. energy: 0.694 local terms energy: -209.127109 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -36.304 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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -694.609743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.609743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.609743 (E_RNA) where: Base-Base interactions energy: -387.362 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.315 local terms energy: -189.932517 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -29.214 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: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -510.297642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.297642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.897642 (E_RNA) where: Base-Base interactions energy: -256.709 where: short stacking energy: -107.981 Base-Backbone interact. energy: -0.150 local terms energy: -167.038555 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -7.049 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: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1003.657530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.657530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.657530 (E_RNA) where: Base-Base interactions energy: -597.000 where: short stacking energy: -249.673 Base-Backbone interact. energy: -0.372 local terms energy: -271.285301 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -52.882 flat angles C4'-P-C4' energy: -61.770 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -66.358 Dist. restrs. and SS energy: -135.000 (S_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: 43 Temperature: 0.950000 Total energy: -994.465644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.465644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.665644 (E_RNA) where: Base-Base interactions energy: -591.352 where: short stacking energy: -259.291 Base-Backbone interact. energy: -0.676 local terms energy: -265.637555 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -73.387 Dist. restrs. and SS energy: -136.800 (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: 43 Temperature: 1.000000 Total energy: -914.161190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.161190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.161190 (E_RNA) where: Base-Base interactions energy: -523.087 where: short stacking energy: -221.502 Base-Backbone interact. energy: -3.049 local terms energy: -253.024996 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -57.461 flat angles C4'-P-C4' energy: -61.728 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -923.880533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.880533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.080533 (E_RNA) where: Base-Base interactions energy: -541.304 where: short stacking energy: -219.436 Base-Backbone interact. energy: 4.521 local terms energy: -250.297373 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -60.985 Dist. restrs. and SS energy: -136.800 (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: 43 Temperature: 1.100000 Total energy: -846.809893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.809893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.009893 (E_RNA) where: Base-Base interactions energy: -487.368 where: short stacking energy: -188.425 Base-Backbone interact. energy: 0.873 local terms energy: -223.514505 where: bonds (distance) C4'-P energy: -52.974 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: -136.800 (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: 43 Temperature: 1.150000 Total energy: -827.618462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.618462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.618462 (E_RNA) where: Base-Base interactions energy: -483.920 where: short stacking energy: -186.148 Base-Backbone interact. energy: -3.257 local terms energy: -214.442034 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -53.440 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -784.158003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.158003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.958003 (E_RNA) where: Base-Base interactions energy: -463.797 where: short stacking energy: -176.489 Base-Backbone interact. energy: -1.829 local terms energy: -221.332511 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -41.126 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: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -719.853648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.853648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.053648 (E_RNA) where: Base-Base interactions energy: -387.704 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.878 local terms energy: -203.472489 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -35.283 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: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -645.813577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.813577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.013577 (E_RNA) where: Base-Base interactions energy: -382.763 where: short stacking energy: -156.199 Base-Backbone interact. energy: -1.752 local terms energy: -196.498734 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -39.171 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: 43 Temperature: 1.350000 Total energy: -510.076368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.076368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.276368 (E_RNA) where: Base-Base interactions energy: -252.893 where: short stacking energy: -120.011 Base-Backbone interact. energy: -1.283 local terms energy: -173.100526 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -42.851 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -14.369 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: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1006.452391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.452391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.652391 (E_RNA) where: Base-Base interactions energy: -583.796 where: short stacking energy: -249.666 Base-Backbone interact. energy: -0.005 local terms energy: -285.851663 where: bonds (distance) C4'-P energy: -60.161 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -62.881 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -66.907 Dist. restrs. and SS energy: -136.800 (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: 44 Temperature: 0.950000 Total energy: -976.357587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.357587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.357587 (E_RNA) where: Base-Base interactions energy: -583.233 where: short stacking energy: -226.752 Base-Backbone interact. energy: -0.977 local terms energy: -257.147408 where: bonds (distance) C4'-P energy: -49.171 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -56.304 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -61.287 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -933.401000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.401000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.401000 (E_RNA) where: Base-Base interactions energy: -549.320 where: short stacking energy: -220.642 Base-Backbone interact. energy: -1.456 local terms energy: -247.625115 where: bonds (distance) C4'-P energy: -54.605 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -914.259804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.259804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.059804 (E_RNA) where: Base-Base interactions energy: -534.822 where: short stacking energy: -195.624 Base-Backbone interact. energy: 4.502 local terms energy: -250.739533 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -51.300 flat angles C4'-P-C4' energy: -57.049 flat angles P-C4'-P energy: -38.237 tors. eta vs tors. theta energy: -57.373 Dist. restrs. and SS energy: -133.200 (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: 44 Temperature: 1.100000 Total energy: -865.533487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.533487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.333487 (E_RNA) where: Base-Base interactions energy: -489.371 where: short stacking energy: -203.700 Base-Backbone interact. energy: -0.773 local terms energy: -242.190275 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -50.980 flat angles C4'-P-C4' energy: -51.211 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -56.391 Dist. restrs. and SS energy: -133.200 (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: 44 Temperature: 1.150000 Total energy: -806.119530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.119530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.919530 (E_RNA) where: Base-Base interactions energy: -467.148 where: short stacking energy: -194.102 Base-Backbone interact. energy: 2.129 local terms energy: -207.900042 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: -133.200 (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: 44 Temperature: 1.200000 Total energy: -796.128369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.128369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.928369 (E_RNA) where: Base-Base interactions energy: -481.894 where: short stacking energy: -174.665 Base-Backbone interact. energy: 0.207 local terms energy: -208.241385 where: bonds (distance) C4'-P energy: -53.808 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -44.442 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: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -714.784715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.784715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.184715 (E_RNA) where: Base-Base interactions energy: -407.490 where: short stacking energy: -160.468 Base-Backbone interact. energy: 0.340 local terms energy: -187.034095 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -25.222 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: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -652.790917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.790917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.390917 (E_RNA) where: Base-Base interactions energy: -395.848 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.812 local terms energy: -196.730105 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: -59.400 (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: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -540.024420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.024420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.024420 (E_RNA) where: Base-Base interactions energy: -272.459 where: short stacking energy: -120.430 Base-Backbone interact. energy: -0.305 local terms energy: -177.260486 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -40.544 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -26.013 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: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1000.045540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.045540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.045540 (E_RNA) where: Base-Base interactions energy: -584.936 where: short stacking energy: -240.283 Base-Backbone interact. energy: -2.477 local terms energy: -277.632760 where: bonds (distance) C4'-P energy: -62.760 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -74.746 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -981.218408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.218408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.418408 (E_RNA) where: Base-Base interactions energy: -603.093 where: short stacking energy: -244.723 Base-Backbone interact. energy: 1.377 local terms energy: -242.702206 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -62.173 Dist. restrs. and SS energy: -136.800 (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: 45 Temperature: 1.000000 Total energy: -930.100962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.100962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.900962 (E_RNA) where: Base-Base interactions energy: -546.087 where: short stacking energy: -227.277 Base-Backbone interact. energy: 1.261 local terms energy: -252.074971 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -60.231 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -59.891 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -923.369163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.369163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.169163 (E_RNA) where: Base-Base interactions energy: -558.438 where: short stacking energy: -216.503 Base-Backbone interact. energy: 4.479 local terms energy: -236.210666 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -56.076 Dist. restrs. and SS energy: -133.200 (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: 45 Temperature: 1.100000 Total energy: -875.407981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.407981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.607981 (E_RNA) where: Base-Base interactions energy: -498.312 where: short stacking energy: -201.483 Base-Backbone interact. energy: 1.006 local terms energy: -241.302721 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -58.765 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -55.931 Dist. restrs. and SS energy: -136.800 (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: 45 Temperature: 1.150000 Total energy: -783.001306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.001306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.201306 (E_RNA) where: Base-Base interactions energy: -456.798 where: short stacking energy: -184.734 Base-Backbone interact. energy: -0.817 local terms energy: -197.585555 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: -127.800 (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: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -788.785786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.785786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.585786 (E_RNA) where: Base-Base interactions energy: -465.484 where: short stacking energy: -178.632 Base-Backbone interact. energy: -0.948 local terms energy: -216.153965 where: bonds (distance) C4'-P energy: -55.043 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -42.962 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: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -745.455395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.455395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.455395 (E_RNA) where: Base-Base interactions energy: -412.738 where: short stacking energy: -167.204 Base-Backbone interact. energy: -1.052 local terms energy: -205.664976 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -49.526 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -466.664456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.664456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.664456 (E_RNA) where: Base-Base interactions energy: -215.352 where: short stacking energy: -89.520 Base-Backbone interact. energy: -1.051 local terms energy: -187.260785 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -16.648 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: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -559.219576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.219576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.619576 (E_RNA) where: Base-Base interactions energy: -294.101 where: short stacking energy: -118.385 Base-Backbone interact. energy: 1.143 local terms energy: -181.661892 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -18.346 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: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -997.785837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.785837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.985837 (E_RNA) where: Base-Base interactions energy: -582.395 where: short stacking energy: -252.028 Base-Backbone interact. energy: -0.512 local terms energy: -278.078616 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -60.275 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -74.749 Dist. restrs. and SS energy: -136.800 (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: 46 Temperature: 0.950000 Total energy: -962.122887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.122887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.322887 (E_RNA) where: Base-Base interactions energy: -570.759 where: short stacking energy: -243.140 Base-Backbone interact. energy: -0.430 local terms energy: -254.134664 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -50.655 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -962.248635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.248635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.248635 (E_RNA) where: Base-Base interactions energy: -572.110 where: short stacking energy: -205.224 Base-Backbone interact. energy: 5.689 local terms energy: -260.827086 where: bonds (distance) C4'-P energy: -56.753 bonds (distance) P-C4' energy: -60.053 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -58.608 Dist. restrs. and SS energy: -135.000 (S_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: 46 Temperature: 1.050000 Total energy: -889.710483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.710483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.910483 (E_RNA) where: Base-Base interactions energy: -506.502 where: short stacking energy: -215.344 Base-Backbone interact. energy: 0.680 local terms energy: -247.088609 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -56.933 Dist. restrs. and SS energy: -136.800 (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: 46 Temperature: 1.100000 Total energy: -868.834726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.834726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.234726 (E_RNA) where: Base-Base interactions energy: -501.602 where: short stacking energy: -211.021 Base-Backbone interact. energy: -0.341 local terms energy: -237.291121 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -60.734 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -55.777 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: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -832.998464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.998464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.998464 (E_RNA) where: Base-Base interactions energy: -482.348 where: short stacking energy: -194.795 Base-Backbone interact. energy: 3.132 local terms energy: -218.782925 where: bonds (distance) C4'-P energy: -41.933 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -57.276 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -783.935172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.935172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.935172 (E_RNA) where: Base-Base interactions energy: -468.956 where: short stacking energy: -188.051 Base-Backbone interact. energy: -0.647 local terms energy: -206.331782 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -40.163 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: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -741.049437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.049437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.449437 (E_RNA) where: Base-Base interactions energy: -425.307 where: short stacking energy: -175.244 Base-Backbone interact. energy: 0.543 local terms energy: -186.684985 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -50.127 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -35.041 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: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -610.135948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.135948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.135948 (E_RNA) where: Base-Base interactions energy: -331.411 where: short stacking energy: -137.530 Base-Backbone interact. energy: -0.861 local terms energy: -187.864088 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -35.086 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: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -514.223872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.223872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.223872 (E_RNA) where: Base-Base interactions energy: -267.818 where: short stacking energy: -109.187 Base-Backbone interact. energy: -0.800 local terms energy: -155.606190 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -17.107 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: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1009.863942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.863942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.063942 (E_RNA) where: Base-Base interactions energy: -589.799 where: short stacking energy: -248.386 Base-Backbone interact. energy: -1.196 local terms energy: -282.068746 where: bonds (distance) C4'-P energy: -54.908 bonds (distance) P-C4' energy: -64.349 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -71.630 Dist. restrs. and SS energy: -136.800 (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: 47 Temperature: 0.950000 Total energy: -993.379471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.379471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.379471 (E_RNA) where: Base-Base interactions energy: -583.383 where: short stacking energy: -229.312 Base-Backbone interact. energy: 9.360 local terms energy: -284.356856 where: bonds (distance) C4'-P energy: -61.403 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: -135.000 (S_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: 47 Temperature: 1.000000 Total energy: -973.076258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.076258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.076258 (E_RNA) where: Base-Base interactions energy: -591.517 where: short stacking energy: -232.912 Base-Backbone interact. energy: -1.232 local terms energy: -245.327467 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -57.823 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -902.519296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.519296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.519296 (E_RNA) where: Base-Base interactions energy: -528.929 where: short stacking energy: -211.624 Base-Backbone interact. energy: 2.152 local terms energy: -240.742679 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -48.954 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -873.358666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.358666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.758666 (E_RNA) where: Base-Base interactions energy: -496.744 where: short stacking energy: -206.134 Base-Backbone interact. energy: -1.261 local terms energy: -245.754216 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -57.387 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -838.923465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.923465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.323465 (E_RNA) where: Base-Base interactions energy: -507.694 where: short stacking energy: -193.832 Base-Backbone interact. energy: -0.561 local terms energy: -228.068711 where: bonds (distance) C4'-P energy: -50.895 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -47.672 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: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -847.895027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.895027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.295027 (E_RNA) where: Base-Base interactions energy: -497.437 where: short stacking energy: -191.142 Base-Backbone interact. energy: -0.979 local terms energy: -219.878717 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: -129.600 (S_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: 47 Temperature: 1.250000 Total energy: -761.863471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.863471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.263471 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -173.221 Base-Backbone interact. energy: -0.572 local terms energy: -211.956862 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: -129.600 (S_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: 47 Temperature: 1.300000 Total energy: -608.928808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.928808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.928808 (E_RNA) where: Base-Base interactions energy: -323.134 where: short stacking energy: -142.564 Base-Backbone interact. energy: -0.322 local terms energy: -195.472860 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -34.931 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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -531.053084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.053084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.253084 (E_RNA) where: Base-Base interactions energy: -262.002 where: short stacking energy: -117.084 Base-Backbone interact. energy: 1.885 local terms energy: -170.135924 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -16.348 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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1009.611914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.611914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.611914 (E_RNA) where: Base-Base interactions energy: -620.454 where: short stacking energy: -244.825 Base-Backbone interact. energy: 5.577 local terms energy: -259.735159 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -54.122 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -66.901 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -978.482228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.482228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.282228 (E_RNA) where: Base-Base interactions energy: -585.292 where: short stacking energy: -238.942 Base-Backbone interact. energy: 1.932 local terms energy: -261.922199 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -67.885 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -963.475808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.475808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.475808 (E_RNA) where: Base-Base interactions energy: -559.545 where: short stacking energy: -235.452 Base-Backbone interact. energy: -1.079 local terms energy: -267.852448 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -51.177 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -37.974 tors. eta vs tors. theta energy: -68.132 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -909.769459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.769459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.969459 (E_RNA) where: Base-Base interactions energy: -531.173 where: short stacking energy: -217.359 Base-Backbone interact. energy: -1.002 local terms energy: -240.793995 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -64.549 Dist. restrs. and SS energy: -136.800 (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: 48 Temperature: 1.100000 Total energy: -888.382590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.382590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.582590 (E_RNA) where: Base-Base interactions energy: -529.492 where: short stacking energy: -218.836 Base-Backbone interact. energy: -0.465 local terms energy: -221.624942 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -58.934 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -55.316 Dist. restrs. and SS energy: -136.800 (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: 48 Temperature: 1.150000 Total energy: -849.839616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.839616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.839616 (E_RNA) where: Base-Base interactions energy: -509.482 where: short stacking energy: -212.023 Base-Backbone interact. energy: -1.711 local terms energy: -230.646443 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -53.495 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -53.240 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: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -825.071616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.071616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.071616 (E_RNA) where: Base-Base interactions energy: -471.358 where: short stacking energy: -191.481 Base-Backbone interact. energy: -0.769 local terms energy: -217.944119 where: bonds (distance) C4'-P energy: -48.962 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: -135.000 (S_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: 48 Temperature: 1.250000 Total energy: -763.637495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.637495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.837495 (E_RNA) where: Base-Base interactions energy: -446.474 where: short stacking energy: -179.265 Base-Backbone interact. energy: -1.515 local terms energy: -196.848265 where: bonds (distance) C4'-P energy: -47.945 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -32.407 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: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -581.463402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.463402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.663402 (E_RNA) where: Base-Base interactions energy: -322.924 where: short stacking energy: -125.747 Base-Backbone interact. energy: -1.736 local terms energy: -165.003078 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -14.088 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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -559.177539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.177539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.977539 (E_RNA) where: Base-Base interactions energy: -300.854 where: short stacking energy: -108.265 Base-Backbone interact. energy: 3.785 local terms energy: -164.908112 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -7.788 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: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1004.562357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.562357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.562357 (E_RNA) where: Base-Base interactions energy: -609.946 where: short stacking energy: -233.181 Base-Backbone interact. energy: 4.306 local terms energy: -263.922067 where: bonds (distance) C4'-P energy: -59.670 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -64.396 Dist. restrs. and SS energy: -135.000 (S_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: 49 Temperature: 0.950000 Total energy: -976.669079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.669079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.869079 (E_RNA) where: Base-Base interactions energy: -570.635 where: short stacking energy: -230.696 Base-Backbone interact. energy: -2.019 local terms energy: -267.214532 where: bonds (distance) C4'-P energy: -56.786 bonds (distance) P-C4' energy: -59.960 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -56.929 Dist. restrs. and SS energy: -136.800 (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: 49 Temperature: 1.000000 Total energy: -935.966407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.966407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.166407 (E_RNA) where: Base-Base interactions energy: -549.232 where: short stacking energy: -225.547 Base-Backbone interact. energy: -0.478 local terms energy: -249.456003 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -67.813 Dist. restrs. and SS energy: -136.800 (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: 49 Temperature: 1.050000 Total energy: -918.129556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.129556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.329556 (E_RNA) where: Base-Base interactions energy: -545.310 where: short stacking energy: -217.541 Base-Backbone interact. energy: 0.571 local terms energy: -236.590577 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -54.407 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -55.537 Dist. restrs. and SS energy: -136.800 (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: 49 Temperature: 1.100000 Total energy: -933.377019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.377019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.577019 (E_RNA) where: Base-Base interactions energy: -555.258 where: short stacking energy: -211.008 Base-Backbone interact. energy: -2.459 local terms energy: -238.859897 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -60.054 Dist. restrs. and SS energy: -136.800 (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: 49 Temperature: 1.150000 Total energy: -836.740177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.740177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.340177 (E_RNA) where: Base-Base interactions energy: -479.175 where: short stacking energy: -184.387 Base-Backbone interact. energy: -0.290 local terms energy: -225.875490 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -57.202 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -810.436798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.436798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.036798 (E_RNA) where: Base-Base interactions energy: -493.414 where: short stacking energy: -188.980 Base-Backbone interact. energy: -1.047 local terms energy: -211.576473 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -50.048 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -30.276 tors. eta vs tors. theta energy: -41.283 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: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -760.417760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.417760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.217760 (E_RNA) where: Base-Base interactions energy: -434.512 where: short stacking energy: -175.627 Base-Backbone interact. energy: 0.479 local terms energy: -202.183996 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -41.373 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: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -648.878328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.878328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.878328 (E_RNA) where: Base-Base interactions energy: -353.052 where: short stacking energy: -129.865 Base-Backbone interact. energy: 1.756 local terms energy: -180.582523 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -18.581 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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -614.442180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.442180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.242180 (E_RNA) where: Base-Base interactions energy: -323.075 where: short stacking energy: -128.437 Base-Backbone interact. energy: -0.909 local terms energy: -175.258235 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -23.134 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: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1002.953215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.953215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.153215 (E_RNA) where: Base-Base interactions energy: -613.725 where: short stacking energy: -238.436 Base-Backbone interact. energy: 5.814 local terms energy: -258.242233 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -62.126 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -64.091 Dist. restrs. and SS energy: -136.800 (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: 50 Temperature: 0.950000 Total energy: -993.562103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.562103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.762103 (E_RNA) where: Base-Base interactions energy: -588.498 where: short stacking energy: -239.505 Base-Backbone interact. energy: 0.356 local terms energy: -268.619847 where: bonds (distance) C4'-P energy: -55.792 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -66.996 flat angles P-C4'-P energy: -37.403 tors. eta vs tors. theta energy: -59.911 Dist. restrs. and SS energy: -136.800 (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: 50 Temperature: 1.000000 Total energy: -950.281173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.281173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.081173 (E_RNA) where: Base-Base interactions energy: -566.903 where: short stacking energy: -238.860 Base-Backbone interact. energy: -1.069 local terms energy: -249.108878 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -53.245 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: -133.200 (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: 50 Temperature: 1.050000 Total energy: -912.180089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.180089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.380089 (E_RNA) where: Base-Base interactions energy: -542.399 where: short stacking energy: -217.915 Base-Backbone interact. energy: -1.782 local terms energy: -231.199125 where: bonds (distance) C4'-P energy: -48.809 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -53.832 Dist. restrs. and SS energy: -136.800 (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: 50 Temperature: 1.100000 Total energy: -903.408115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.408115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.408115 (E_RNA) where: Base-Base interactions energy: -536.655 where: short stacking energy: -213.653 Base-Backbone interact. energy: -1.980 local terms energy: -229.773791 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -806.116886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.116886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.116886 (E_RNA) where: Base-Base interactions energy: -468.111 where: short stacking energy: -184.655 Base-Backbone interact. energy: 1.499 local terms energy: -204.505427 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -833.447411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.447411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.047411 (E_RNA) where: Base-Base interactions energy: -492.910 where: short stacking energy: -195.864 Base-Backbone interact. energy: -0.378 local terms energy: -235.759215 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -53.118 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: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -783.943301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.943301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.743301 (E_RNA) where: Base-Base interactions energy: -439.399 where: short stacking energy: -166.586 Base-Backbone interact. energy: 0.812 local terms energy: -212.156367 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -679.040436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.040436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.240436 (E_RNA) where: Base-Base interactions energy: -378.600 where: short stacking energy: -145.133 Base-Backbone interact. energy: -1.536 local terms energy: -171.104483 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: -127.800 (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: 50 Temperature: 1.350000 Total energy: -606.559849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.559849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.959849 (E_RNA) where: Base-Base interactions energy: -322.414 where: short stacking energy: -136.064 Base-Backbone interact. energy: -1.022 local terms energy: -171.523933 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -23.493 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: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1016.720634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.720634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.920634 (E_RNA) where: Base-Base interactions energy: -619.892 where: short stacking energy: -233.844 Base-Backbone interact. energy: 4.204 local terms energy: -264.233451 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -56.847 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -62.100 Dist. restrs. and SS energy: -136.800 (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: 51 Temperature: 0.950000 Total energy: -992.775640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.775640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.975640 (E_RNA) where: Base-Base interactions energy: -587.529 where: short stacking energy: -248.744 Base-Backbone interact. energy: -1.390 local terms energy: -267.055790 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -59.840 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -65.630 Dist. restrs. and SS energy: -136.800 (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: 51 Temperature: 1.000000 Total energy: -967.785582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.785582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.985582 (E_RNA) where: Base-Base interactions energy: -579.410 where: short stacking energy: -232.030 Base-Backbone interact. energy: -0.351 local terms energy: -251.224841 where: bonds (distance) C4'-P energy: -50.573 bonds (distance) P-C4' energy: -56.205 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -64.389 Dist. restrs. and SS energy: -136.800 (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: 51 Temperature: 1.050000 Total energy: -946.190282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.190282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.990282 (E_RNA) where: Base-Base interactions energy: -558.794 where: short stacking energy: -220.233 Base-Backbone interact. energy: -1.097 local terms energy: -253.099013 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -51.507 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -60.955 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -887.010620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.010620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.610620 (E_RNA) where: Base-Base interactions energy: -531.545 where: short stacking energy: -220.724 Base-Backbone interact. energy: -0.542 local terms energy: -223.523493 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -53.658 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -55.049 Dist. restrs. and SS energy: -131.400 (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: 51 Temperature: 1.150000 Total energy: -844.922931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.922931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.122931 (E_RNA) where: Base-Base interactions energy: -479.841 where: short stacking energy: -211.709 Base-Backbone interact. energy: -1.165 local terms energy: -236.116919 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -59.572 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -52.318 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: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -812.975826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.975826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.775826 (E_RNA) where: Base-Base interactions energy: -496.782 where: short stacking energy: -181.714 Base-Backbone interact. energy: 1.041 local terms energy: -211.034585 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -37.818 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: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -776.137281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.137281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.937281 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -160.223 Base-Backbone interact. energy: -1.437 local terms energy: -218.053520 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -37.878 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -718.415626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.415626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.615626 (E_RNA) where: Base-Base interactions energy: -392.368 where: short stacking energy: -152.028 Base-Backbone interact. energy: -0.925 local terms energy: -197.322449 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -35.141 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: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -590.610220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.610220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.810220 (E_RNA) where: Base-Base interactions energy: -297.942 where: short stacking energy: -127.016 Base-Backbone interact. energy: -0.487 local terms energy: -191.381105 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -56.594 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -10.218 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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -994.309229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.309229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.909229 (E_RNA) where: Base-Base interactions energy: -599.374 where: short stacking energy: -232.144 Base-Backbone interact. energy: 5.085 local terms energy: -268.620544 where: bonds (distance) C4'-P energy: -55.872 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -42.837 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: -131.400 (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: 52 Temperature: 0.950000 Total energy: -985.129709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.129709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.929709 (E_RNA) where: Base-Base interactions energy: -570.914 where: short stacking energy: -232.313 Base-Backbone interact. energy: -1.597 local terms energy: -279.418365 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -62.116 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -40.949 tors. eta vs tors. theta energy: -63.735 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -950.258313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.258313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.058313 (E_RNA) where: Base-Base interactions energy: -559.552 where: short stacking energy: -226.786 Base-Backbone interact. energy: 0.261 local terms energy: -257.766995 where: bonds (distance) C4'-P energy: -58.227 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -63.057 flat angles P-C4'-P energy: -37.175 tors. eta vs tors. theta energy: -57.866 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -928.777986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.777986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.977986 (E_RNA) where: Base-Base interactions energy: -534.926 where: short stacking energy: -210.658 Base-Backbone interact. energy: -2.475 local terms energy: -254.576931 where: bonds (distance) C4'-P energy: -50.354 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -60.854 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: -136.800 (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: 52 Temperature: 1.100000 Total energy: -873.232606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.232606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.232606 (E_RNA) where: Base-Base interactions energy: -505.201 where: short stacking energy: -198.653 Base-Backbone interact. energy: -2.111 local terms energy: -230.920423 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: -135.000 (S_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: 52 Temperature: 1.150000 Total energy: -836.990805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.990805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.990805 (E_RNA) where: Base-Base interactions energy: -467.399 where: short stacking energy: -184.475 Base-Backbone interact. energy: 0.622 local terms energy: -235.214021 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: -135.000 (S_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: 52 Temperature: 1.200000 Total energy: -800.266257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.266257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.466257 (E_RNA) where: Base-Base interactions energy: -447.361 where: short stacking energy: -164.503 Base-Backbone interact. energy: -1.481 local terms energy: -214.624196 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -766.626073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.626073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.226073 (E_RNA) where: Base-Base interactions energy: -454.598 where: short stacking energy: -178.511 Base-Backbone interact. energy: -1.297 local terms energy: -206.330406 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -30.976 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: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -738.149174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.149174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.349174 (E_RNA) where: Base-Base interactions energy: -400.877 where: short stacking energy: -161.968 Base-Backbone interact. energy: -1.119 local terms energy: -208.353658 where: bonds (distance) C4'-P energy: -55.303 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: -127.800 (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: 52 Temperature: 1.350000 Total energy: -599.073753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.073753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.673753 (E_RNA) where: Base-Base interactions energy: -331.207 where: short stacking energy: -138.966 Base-Backbone interact. energy: -0.087 local terms energy: -163.380030 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -11.161 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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1004.507398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.507398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.707398 (E_RNA) where: Base-Base interactions energy: -610.919 where: short stacking energy: -241.128 Base-Backbone interact. energy: 3.028 local terms energy: -259.816975 where: bonds (distance) C4'-P energy: -53.558 bonds (distance) P-C4' energy: -53.884 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -62.368 Dist. restrs. and SS energy: -136.800 (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: 53 Temperature: 0.950000 Total energy: -963.454972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.454972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.454972 (E_RNA) where: Base-Base interactions energy: -575.243 where: short stacking energy: -254.673 Base-Backbone interact. energy: -1.268 local terms energy: -251.944489 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -67.955 Dist. restrs. and SS energy: -135.000 (S_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: 53 Temperature: 1.000000 Total energy: -977.895459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.895459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.095459 (E_RNA) where: Base-Base interactions energy: -575.805 where: short stacking energy: -244.388 Base-Backbone interact. energy: -0.911 local terms energy: -264.378620 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -63.563 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: -136.800 (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: 53 Temperature: 1.050000 Total energy: -931.201676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.201676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.201676 (E_RNA) where: Base-Base interactions energy: -565.447 where: short stacking energy: -237.805 Base-Backbone interact. energy: 1.824 local terms energy: -232.578953 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -58.864 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -880.635202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.635202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.635202 (E_RNA) where: Base-Base interactions energy: -507.370 where: short stacking energy: -210.572 Base-Backbone interact. energy: -0.294 local terms energy: -237.971733 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -56.390 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -871.525461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.525461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.525461 (E_RNA) where: Base-Base interactions energy: -515.945 where: short stacking energy: -193.958 Base-Backbone interact. energy: -1.394 local terms energy: -219.186161 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -767.992330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.992330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.792330 (E_RNA) where: Base-Base interactions energy: -437.074 where: short stacking energy: -161.198 Base-Backbone interact. energy: 0.429 local terms energy: -198.147317 where: bonds (distance) C4'-P energy: -50.507 bonds (distance) P-C4' energy: -56.046 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: -133.200 (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: 53 Temperature: 1.250000 Total energy: -753.145108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.145108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.745108 (E_RNA) where: Base-Base interactions energy: -433.908 where: short stacking energy: -170.698 Base-Backbone interact. energy: 1.311 local terms energy: -189.148235 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -677.558942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.558942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.358942 (E_RNA) where: Base-Base interactions energy: -403.237 where: short stacking energy: -161.112 Base-Backbone interact. energy: -0.364 local terms energy: -176.758472 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -31.572 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: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -689.567750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.567750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.567750 (E_RNA) where: Base-Base interactions energy: -388.742 where: short stacking energy: -150.056 Base-Backbone interact. energy: 2.639 local terms energy: -186.464776 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -28.986 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: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1009.279690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.279690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.479690 (E_RNA) where: Base-Base interactions energy: -611.157 where: short stacking energy: -242.804 Base-Backbone interact. energy: 7.010 local terms energy: -268.332623 where: bonds (distance) C4'-P energy: -50.960 bonds (distance) P-C4' energy: -62.980 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -33.128 tors. eta vs tors. theta energy: -64.099 Dist. restrs. and SS energy: -136.800 (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: 54 Temperature: 0.950000 Total energy: -989.777799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.777799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.977799 (E_RNA) where: Base-Base interactions energy: -604.461 where: short stacking energy: -238.364 Base-Backbone interact. energy: -0.913 local terms energy: -247.603608 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -59.671 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -61.248 Dist. restrs. and SS energy: -136.800 (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: 54 Temperature: 1.000000 Total energy: -985.725566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.725566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.925566 (E_RNA) where: Base-Base interactions energy: -573.029 where: short stacking energy: -242.974 Base-Backbone interact. energy: -0.123 local terms energy: -275.774442 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -61.636 flat angles P-C4'-P energy: -45.066 tors. eta vs tors. theta energy: -65.526 Dist. restrs. and SS energy: -136.800 (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: 54 Temperature: 1.050000 Total energy: -932.300400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.300400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.900400 (E_RNA) where: Base-Base interactions energy: -544.848 where: short stacking energy: -226.032 Base-Backbone interact. energy: -1.085 local terms energy: -254.967239 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -61.169 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -62.591 Dist. restrs. and SS energy: -131.400 (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: 54 Temperature: 1.100000 Total energy: -846.977029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.977029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.177029 (E_RNA) where: Base-Base interactions energy: -477.468 where: short stacking energy: -201.928 Base-Backbone interact. energy: 0.887 local terms energy: -233.595896 where: bonds (distance) C4'-P energy: -52.881 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -53.158 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: -136.800 (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: 54 Temperature: 1.150000 Total energy: -843.225607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.225607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.225607 (E_RNA) where: Base-Base interactions energy: -501.183 where: short stacking energy: -188.689 Base-Backbone interact. energy: 1.276 local terms energy: -208.317846 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -55.159 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -818.419383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.419383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.619383 (E_RNA) where: Base-Base interactions energy: -473.866 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.123 local terms energy: -207.629966 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -48.625 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: -136.800 (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: 54 Temperature: 1.250000 Total energy: -771.950835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.950835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.350835 (E_RNA) where: Base-Base interactions energy: -440.286 where: short stacking energy: -169.136 Base-Backbone interact. energy: 0.950 local terms energy: -203.015649 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -47.875 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -36.628 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: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -689.867931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.867931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.067931 (E_RNA) where: Base-Base interactions energy: -371.408 where: short stacking energy: -142.361 Base-Backbone interact. energy: -2.348 local terms energy: -197.311205 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -61.565 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -18.551 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: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -659.450214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.450214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.250214 (E_RNA) where: Base-Base interactions energy: -370.900 where: short stacking energy: -149.695 Base-Backbone interact. energy: 0.049 local terms energy: -191.399954 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -27.794 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: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1011.245509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.245509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.445509 (E_RNA) where: Base-Base interactions energy: -614.911 where: short stacking energy: -244.439 Base-Backbone interact. energy: 6.366 local terms energy: -265.899686 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -56.331 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -67.158 Dist. restrs. and SS energy: -136.800 (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: 55 Temperature: 0.950000 Total energy: -997.244138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.244138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.244138 (E_RNA) where: Base-Base interactions energy: -606.809 where: short stacking energy: -247.027 Base-Backbone interact. energy: -0.016 local terms energy: -255.419831 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -52.457 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -67.711 Dist. restrs. and SS energy: -135.000 (S_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: 55 Temperature: 1.000000 Total energy: -993.237227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.237227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.237227 (E_RNA) where: Base-Base interactions energy: -597.456 where: short stacking energy: -241.422 Base-Backbone interact. energy: -1.348 local terms energy: -259.433350 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -59.108 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -62.875 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -919.817654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.817654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.617654 (E_RNA) where: Base-Base interactions energy: -534.626 where: short stacking energy: -205.112 Base-Backbone interact. energy: -1.221 local terms energy: -250.770827 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -42.371 tors. eta vs tors. theta energy: -54.554 Dist. restrs. and SS energy: -133.200 (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: 55 Temperature: 1.100000 Total energy: -846.120710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.120710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.120710 (E_RNA) where: Base-Base interactions energy: -476.627 where: short stacking energy: -209.996 Base-Backbone interact. energy: -1.005 local terms energy: -233.489173 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -823.232383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.232383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.432383 (E_RNA) where: Base-Base interactions energy: -470.342 where: short stacking energy: -182.096 Base-Backbone interact. energy: 0.659 local terms energy: -216.749106 where: bonds (distance) C4'-P energy: -54.241 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: -136.800 (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: 55 Temperature: 1.200000 Total energy: -800.737232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.737232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.937232 (E_RNA) where: Base-Base interactions energy: -449.639 where: short stacking energy: -180.621 Base-Backbone interact. energy: -0.194 local terms energy: -223.105016 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: -127.800 (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: 55 Temperature: 1.250000 Total energy: -803.597102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.597102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.397102 (E_RNA) where: Base-Base interactions energy: -461.634 where: short stacking energy: -183.991 Base-Backbone interact. energy: -1.423 local terms energy: -207.340181 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: -133.200 (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: 55 Temperature: 1.300000 Total energy: -703.722881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.722881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.322881 (E_RNA) where: Base-Base interactions energy: -392.146 where: short stacking energy: -141.725 Base-Backbone interact. energy: 0.039 local terms energy: -189.215932 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -15.163 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: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -684.184072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.184072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.984072 (E_RNA) where: Base-Base interactions energy: -399.650 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.152 local terms energy: -178.182652 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -29.976 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: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1019.234088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.234088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.034088 (E_RNA) where: Base-Base interactions energy: -616.774 where: short stacking energy: -233.659 Base-Backbone interact. energy: 4.409 local terms energy: -273.669605 where: bonds (distance) C4'-P energy: -57.523 bonds (distance) P-C4' energy: -56.783 flat angles C4'-P-C4' energy: -62.863 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -56.825 Dist. restrs. and SS energy: -133.200 (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: 56 Temperature: 0.950000 Total energy: -971.435325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.435325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.635325 (E_RNA) where: Base-Base interactions energy: -564.001 where: short stacking energy: -247.019 Base-Backbone interact. energy: -1.527 local terms energy: -269.107306 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -57.533 flat angles C4'-P-C4' energy: -56.495 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -70.991 Dist. restrs. and SS energy: -136.800 (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: 56 Temperature: 1.000000 Total energy: -984.808728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.808728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.008728 (E_RNA) where: Base-Base interactions energy: -584.505 where: short stacking energy: -230.450 Base-Backbone interact. energy: -1.058 local terms energy: -262.445427 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -64.668 Dist. restrs. and SS energy: -136.800 (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: 56 Temperature: 1.050000 Total energy: -952.444080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.444080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.444080 (E_RNA) where: Base-Base interactions energy: -559.677 where: short stacking energy: -238.242 Base-Backbone interact. energy: 0.502 local terms energy: -258.269100 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -60.993 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -849.998534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.998534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.998534 (E_RNA) where: Base-Base interactions energy: -498.249 where: short stacking energy: -179.345 Base-Backbone interact. energy: 1.359 local terms energy: -218.109474 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -42.922 Dist. restrs. and SS energy: -135.000 (S_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: 56 Temperature: 1.150000 Total energy: -854.177669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.177669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.177669 (E_RNA) where: Base-Base interactions energy: -485.635 where: short stacking energy: -201.345 Base-Backbone interact. energy: -0.420 local terms energy: -233.122716 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -56.367 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -792.188871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.188871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.188871 (E_RNA) where: Base-Base interactions energy: -443.057 where: short stacking energy: -178.360 Base-Backbone interact. energy: -1.252 local terms energy: -212.880067 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: -135.000 (S_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: 56 Temperature: 1.250000 Total energy: -737.776484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.776484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.976484 (E_RNA) where: Base-Base interactions energy: -407.085 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.734 local terms energy: -202.157597 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: -127.800 (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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -722.199954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.199954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.399954 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -148.417 Base-Backbone interact. energy: 2.883 local terms energy: -205.154686 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -34.375 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: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -658.640966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.640966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.240966 (E_RNA) where: Base-Base interactions energy: -380.017 where: short stacking energy: -136.732 Base-Backbone interact. energy: -1.208 local terms energy: -173.015363 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -28.061 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: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1013.203297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.203297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.403297 (E_RNA) where: Base-Base interactions energy: -612.765 where: short stacking energy: -237.797 Base-Backbone interact. energy: 5.208 local terms energy: -268.846760 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -65.085 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -59.607 Dist. restrs. and SS energy: -136.800 (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: 57 Temperature: 0.950000 Total energy: -1001.729761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.729761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.529761 (E_RNA) where: Base-Base interactions energy: -592.009 where: short stacking energy: -235.538 Base-Backbone interact. energy: 1.277 local terms energy: -277.797622 where: bonds (distance) C4'-P energy: -57.048 bonds (distance) P-C4' energy: -55.761 flat angles C4'-P-C4' energy: -61.165 flat angles P-C4'-P energy: -41.517 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -935.105088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.105088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.105088 (E_RNA) where: Base-Base interactions energy: -540.083 where: short stacking energy: -225.436 Base-Backbone interact. energy: -0.030 local terms energy: -259.992487 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -50.548 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -69.305 Dist. restrs. and SS energy: -135.000 (S_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: 57 Temperature: 1.050000 Total energy: -935.881273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.881273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.081273 (E_RNA) where: Base-Base interactions energy: -546.980 where: short stacking energy: -219.057 Base-Backbone interact. energy: -0.892 local terms energy: -251.209473 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -53.886 flat angles C4'-P-C4' energy: -58.818 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -62.856 Dist. restrs. and SS energy: -136.800 (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: 57 Temperature: 1.100000 Total energy: -866.099026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.099026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.299026 (E_RNA) where: Base-Base interactions energy: -496.540 where: short stacking energy: -177.498 Base-Backbone interact. energy: -1.465 local terms energy: -231.294588 where: bonds (distance) C4'-P energy: -56.313 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: -136.800 (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: 57 Temperature: 1.150000 Total energy: -829.699576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.699576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.499576 (E_RNA) where: Base-Base interactions energy: -468.437 where: short stacking energy: -178.487 Base-Backbone interact. energy: -1.279 local terms energy: -226.783090 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -39.857 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: -133.200 (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: 57 Temperature: 1.200000 Total energy: -809.584024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.584024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.784024 (E_RNA) where: Base-Base interactions energy: -460.185 where: short stacking energy: -180.890 Base-Backbone interact. energy: -0.874 local terms energy: -211.724808 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -57.457 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: -136.800 (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: 57 Temperature: 1.250000 Total energy: -756.605561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.605561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.005561 (E_RNA) where: Base-Base interactions energy: -416.500 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.941 local terms energy: -218.564351 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -50.837 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -30.605 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: 5 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -732.890827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.890827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.490827 (E_RNA) where: Base-Base interactions energy: -381.897 where: short stacking energy: -154.297 Base-Backbone interact. energy: -1.058 local terms energy: -218.535373 where: bonds (distance) C4'-P energy: -55.470 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -686.708311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.708311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.308311 (E_RNA) where: Base-Base interactions energy: -386.368 where: short stacking energy: -164.200 Base-Backbone interact. energy: 2.122 local terms energy: -180.063040 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -33.640 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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1025.094058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.094058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.894058 (E_RNA) where: Base-Base interactions energy: -623.255 where: short stacking energy: -240.058 Base-Backbone interact. energy: -1.222 local terms energy: -267.416823 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -62.822 flat angles C4'-P-C4' energy: -57.916 flat angles P-C4'-P energy: -37.291 tors. eta vs tors. theta energy: -67.583 Dist. restrs. and SS energy: -133.200 (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: 58 Temperature: 0.950000 Total energy: -1003.215691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.215691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.015691 (E_RNA) where: Base-Base interactions energy: -602.346 where: short stacking energy: -243.753 Base-Backbone interact. energy: 4.923 local terms energy: -272.592718 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -61.274 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -40.889 tors. eta vs tors. theta energy: -65.868 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -956.829514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.829514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.429514 (E_RNA) where: Base-Base interactions energy: -562.502 where: short stacking energy: -230.961 Base-Backbone interact. energy: -1.285 local terms energy: -261.642279 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -64.235 flat angles P-C4'-P energy: -29.700 tors. eta vs tors. theta energy: -66.984 Dist. restrs. and SS energy: -131.400 (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: 58 Temperature: 1.050000 Total energy: -932.403157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.403157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.403157 (E_RNA) where: Base-Base interactions energy: -543.532 where: short stacking energy: -212.443 Base-Backbone interact. energy: -3.199 local terms energy: -250.672972 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -858.956009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.956009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.156009 (E_RNA) where: Base-Base interactions energy: -485.125 where: short stacking energy: -210.093 Base-Backbone interact. energy: -0.765 local terms energy: -245.265884 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -55.580 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -52.189 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: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -816.231672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.231672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.231672 (E_RNA) where: Base-Base interactions energy: -466.429 where: short stacking energy: -179.605 Base-Backbone interact. energy: -3.351 local terms energy: -211.452359 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -822.895623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.895623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.695623 (E_RNA) where: Base-Base interactions energy: -486.543 where: short stacking energy: -192.819 Base-Backbone interact. energy: -0.412 local terms energy: -202.740747 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: -133.200 (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: 58 Temperature: 1.250000 Total energy: -737.346846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.346846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.146846 (E_RNA) where: Base-Base interactions energy: -422.803 where: short stacking energy: -154.362 Base-Backbone interact. energy: -1.055 local terms energy: -198.288515 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -41.571 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: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -737.509885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.509885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.709885 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -155.039 Base-Backbone interact. energy: 2.576 local terms energy: -205.554567 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -52.463 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -674.109330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.109330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.709330 (E_RNA) where: Base-Base interactions energy: -390.897 where: short stacking energy: -153.821 Base-Backbone interact. energy: -1.111 local terms energy: -159.702014 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -25.095 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: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1045.900507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.900507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.100507 (E_RNA) where: Base-Base interactions energy: -644.324 where: short stacking energy: -244.386 Base-Backbone interact. energy: -1.168 local terms energy: -263.608521 where: bonds (distance) C4'-P energy: -49.534 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -61.277 flat angles P-C4'-P energy: -40.041 tors. eta vs tors. theta energy: -64.626 Dist. restrs. and SS energy: -136.800 (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: 59 Temperature: 0.950000 Total energy: -1008.643703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.643703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.843703 (E_RNA) where: Base-Base interactions energy: -596.319 where: short stacking energy: -229.580 Base-Backbone interact. energy: 3.001 local terms energy: -278.526398 where: bonds (distance) C4'-P energy: -55.901 bonds (distance) P-C4' energy: -63.486 flat angles C4'-P-C4' energy: -62.218 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -60.041 Dist. restrs. and SS energy: -136.800 (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: 59 Temperature: 1.000000 Total energy: -960.183758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.183758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.183758 (E_RNA) where: Base-Base interactions energy: -567.932 where: short stacking energy: -244.888 Base-Backbone interact. energy: -1.453 local terms energy: -255.799217 where: bonds (distance) C4'-P energy: -58.014 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -51.588 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -66.458 Dist. restrs. and SS energy: -135.000 (S_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: 59 Temperature: 1.050000 Total energy: -944.964025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.964025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.764025 (E_RNA) where: Base-Base interactions energy: -557.473 where: short stacking energy: -232.102 Base-Backbone interact. energy: -0.839 local terms energy: -253.451989 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -62.510 Dist. restrs. and SS energy: -133.200 (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: 59 Temperature: 1.100000 Total energy: -854.457740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.457740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.057740 (E_RNA) where: Base-Base interactions energy: -484.231 where: short stacking energy: -187.505 Base-Backbone interact. energy: -0.536 local terms energy: -238.290803 where: bonds (distance) C4'-P energy: -60.333 bonds (distance) P-C4' energy: -48.472 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: -131.400 (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: 59 Temperature: 1.150000 Total energy: -833.793248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.793248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.393248 (E_RNA) where: Base-Base interactions energy: -480.151 where: short stacking energy: -196.961 Base-Backbone interact. energy: -1.210 local terms energy: -221.031720 where: bonds (distance) C4'-P energy: -39.188 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -62.961 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: -131.400 (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: 59 Temperature: 1.200000 Total energy: -789.027917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.027917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.827917 (E_RNA) where: Base-Base interactions energy: -442.465 where: short stacking energy: -178.139 Base-Backbone interact. energy: -1.224 local terms energy: -212.138598 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: -133.200 (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: 59 Temperature: 1.250000 Total energy: -785.490428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.490428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.490428 (E_RNA) where: Base-Base interactions energy: -439.048 where: short stacking energy: -178.044 Base-Backbone interact. energy: -1.560 local terms energy: -209.882722 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -54.617 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: -135.000 (S_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: 59 Temperature: 1.300000 Total energy: -709.707899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.707899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.907899 (E_RNA) where: Base-Base interactions energy: -393.102 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.537 local terms energy: -206.268887 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -36.058 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: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -657.810325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.810325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.010325 (E_RNA) where: Base-Base interactions energy: -360.461 where: short stacking energy: -148.967 Base-Backbone interact. energy: -1.243 local terms energy: -177.306614 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -19.075 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: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1042.399712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.399712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.999712 (E_RNA) where: Base-Base interactions energy: -637.421 where: short stacking energy: -248.754 Base-Backbone interact. energy: 1.098 local terms energy: -274.676759 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -59.362 flat angles P-C4'-P energy: -46.071 tors. eta vs tors. theta energy: -62.489 Dist. restrs. and SS energy: -131.400 (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: 60 Temperature: 0.950000 Total energy: -1009.724697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.724697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.524697 (E_RNA) where: Base-Base interactions energy: -609.515 where: short stacking energy: -230.626 Base-Backbone interact. energy: 6.810 local terms energy: -273.820311 where: bonds (distance) C4'-P energy: -53.459 bonds (distance) P-C4' energy: -56.824 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -65.519 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -945.712148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.712148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.912148 (E_RNA) where: Base-Base interactions energy: -551.722 where: short stacking energy: -209.788 Base-Backbone interact. energy: -1.310 local terms energy: -255.880135 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -56.967 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -57.676 Dist. restrs. and SS energy: -136.800 (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: 60 Temperature: 1.050000 Total energy: -946.530194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.530194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.130194 (E_RNA) where: Base-Base interactions energy: -565.940 where: short stacking energy: -233.064 Base-Backbone interact. energy: -0.621 local terms energy: -248.569339 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -58.557 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -61.290 Dist. restrs. and SS energy: -131.400 (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: 60 Temperature: 1.100000 Total energy: -851.038070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.038070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.238070 (E_RNA) where: Base-Base interactions energy: -491.402 where: short stacking energy: -192.294 Base-Backbone interact. energy: -1.050 local terms energy: -230.785977 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -57.023 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -32.545 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: -127.800 (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: 60 Temperature: 1.150000 Total energy: -852.329750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.329750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.129750 (E_RNA) where: Base-Base interactions energy: -474.385 where: short stacking energy: -190.617 Base-Backbone interact. energy: 0.225 local terms energy: -244.970159 where: bonds (distance) C4'-P energy: -54.195 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -54.129 Dist. restrs. and SS energy: -133.200 (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: 60 Temperature: 1.200000 Total energy: -816.378861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.378861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.178861 (E_RNA) where: Base-Base interactions energy: -464.863 where: short stacking energy: -183.641 Base-Backbone interact. energy: -1.001 local terms energy: -217.314811 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: -133.200 (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: 60 Temperature: 1.250000 Total energy: -785.218926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.218926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.018926 (E_RNA) where: Base-Base interactions energy: -435.231 where: short stacking energy: -172.706 Base-Backbone interact. energy: -0.587 local terms energy: -216.199998 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: -133.200 (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: 60 Temperature: 1.300000 Total energy: -685.720231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.720231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.520231 (E_RNA) where: Base-Base interactions energy: -388.728 where: short stacking energy: -153.066 Base-Backbone interact. energy: -0.121 local terms energy: -181.671218 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -30.072 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: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -674.929930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.929930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.329930 (E_RNA) where: Base-Base interactions energy: -372.765 where: short stacking energy: -137.807 Base-Backbone interact. energy: -0.499 local terms energy: -181.065442 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -28.159 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: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1050.473173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.473173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.473173 (E_RNA) where: Base-Base interactions energy: -630.295 where: short stacking energy: -249.483 Base-Backbone interact. energy: -0.611 local terms energy: -284.567035 where: bonds (distance) C4'-P energy: -62.028 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -61.313 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -72.769 Dist. restrs. and SS energy: -135.000 (S_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: 61 Temperature: 0.950000 Total energy: -1002.808645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.808645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.008645 (E_RNA) where: Base-Base interactions energy: -608.910 where: short stacking energy: -232.724 Base-Backbone interact. energy: 4.618 local terms energy: -261.716914 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -63.203 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -64.773 Dist. restrs. and SS energy: -136.800 (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: 61 Temperature: 1.000000 Total energy: -951.693959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.693959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.893959 (E_RNA) where: Base-Base interactions energy: -545.146 where: short stacking energy: -222.702 Base-Backbone interact. energy: -0.635 local terms energy: -269.112581 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -69.589 Dist. restrs. and SS energy: -136.800 (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: 61 Temperature: 1.050000 Total energy: -950.832299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.832299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.832299 (E_RNA) where: Base-Base interactions energy: -554.093 where: short stacking energy: -207.026 Base-Backbone interact. energy: -0.524 local terms energy: -261.215397 where: bonds (distance) C4'-P energy: -52.247 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -67.366 Dist. restrs. and SS energy: -135.000 (S_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: 61 Temperature: 1.100000 Total energy: -848.131017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.131017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.131017 (E_RNA) where: Base-Base interactions energy: -491.856 where: short stacking energy: -201.843 Base-Backbone interact. energy: 3.238 local terms energy: -233.513299 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -58.167 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -42.544 Dist. restrs. and SS energy: -126.000 (S_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: -840.793414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.793414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.393414 (E_RNA) where: Base-Base interactions energy: -486.466 where: short stacking energy: -198.381 Base-Backbone interact. energy: -1.601 local terms energy: -221.326776 where: bonds (distance) C4'-P energy: -48.904 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: -131.400 (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: 61 Temperature: 1.200000 Total energy: -818.662662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.662662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.662662 (E_RNA) where: Base-Base interactions energy: -486.393 where: short stacking energy: -172.356 Base-Backbone interact. energy: -3.934 local terms energy: -193.335006 where: bonds (distance) C4'-P energy: -42.658 bonds (distance) P-C4' energy: -52.773 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: -135.000 (S_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: 61 Temperature: 1.250000 Total energy: -727.815501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.815501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.415501 (E_RNA) where: Base-Base interactions energy: -407.287 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.888 local terms energy: -206.240384 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -57.747 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -36.414 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: 9, replica: 5 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -738.255216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.255216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.455216 (E_RNA) where: Base-Base interactions energy: -423.465 where: short stacking energy: -165.408 Base-Backbone interact. energy: -2.340 local terms energy: -175.649942 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -678.646904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.646904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.846904 (E_RNA) where: Base-Base interactions energy: -364.313 where: short stacking energy: -141.068 Base-Backbone interact. energy: 3.058 local terms energy: -198.591481 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -51.322 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -32.930 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: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1049.755155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.755155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.755155 (E_RNA) where: Base-Base interactions energy: -644.041 where: short stacking energy: -254.926 Base-Backbone interact. energy: -0.140 local terms energy: -270.574065 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -54.423 flat angles C4'-P-C4' energy: -63.372 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -66.494 Dist. restrs. and SS energy: -135.000 (S_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: 62 Temperature: 0.950000 Total energy: -1020.787814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.787814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.587814 (E_RNA) where: Base-Base interactions energy: -620.588 where: short stacking energy: -244.088 Base-Backbone interact. energy: 5.905 local terms energy: -272.904844 where: bonds (distance) C4'-P energy: -54.080 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -60.411 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -72.376 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -966.447655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.447655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.447655 (E_RNA) where: Base-Base interactions energy: -562.126 where: short stacking energy: -249.936 Base-Backbone interact. energy: -0.963 local terms energy: -268.358511 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -62.909 flat angles P-C4'-P energy: -39.982 tors. eta vs tors. theta energy: -67.898 Dist. restrs. and SS energy: -135.000 (S_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: 62 Temperature: 1.050000 Total energy: -936.252884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.252884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.852884 (E_RNA) where: Base-Base interactions energy: -566.818 where: short stacking energy: -224.149 Base-Backbone interact. energy: 1.344 local terms energy: -239.378922 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -60.674 Dist. restrs. and SS energy: -131.400 (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: 62 Temperature: 1.100000 Total energy: -886.468391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.468391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.068391 (E_RNA) where: Base-Base interactions energy: -528.950 where: short stacking energy: -218.472 Base-Backbone interact. energy: 0.943 local terms energy: -227.061724 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -60.648 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -794.062298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.062298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.862298 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -192.104 Base-Backbone interact. energy: 3.374 local terms energy: -224.472276 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: -133.200 (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: 62 Temperature: 1.200000 Total energy: -817.146310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.146310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.946310 (E_RNA) where: Base-Base interactions energy: -468.815 where: short stacking energy: -167.617 Base-Backbone interact. energy: -2.317 local terms energy: -212.814900 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: -133.200 (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: 62 Temperature: 1.250000 Total energy: -803.935112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.935112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.735112 (E_RNA) where: Base-Base interactions energy: -460.401 where: short stacking energy: -178.166 Base-Backbone interact. energy: -0.659 local terms energy: -209.675688 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: -133.200 (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: 62 Temperature: 1.300000 Total energy: -682.831369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.831369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.831369 (E_RNA) where: Base-Base interactions energy: -386.090 where: short stacking energy: -153.290 Base-Backbone interact. energy: 1.262 local terms energy: -181.002790 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -25.933 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: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -734.138534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.138534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.738534 (E_RNA) where: Base-Base interactions energy: -381.192 where: short stacking energy: -152.523 Base-Backbone interact. energy: -1.512 local terms energy: -220.034896 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -53.227 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1038.558780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.558780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.758780 (E_RNA) where: Base-Base interactions energy: -615.514 where: short stacking energy: -233.804 Base-Backbone interact. energy: -1.478 local terms energy: -284.766185 where: bonds (distance) C4'-P energy: -55.893 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -66.058 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -58.777 Dist. restrs. and SS energy: -136.800 (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: 63 Temperature: 0.950000 Total energy: -1001.093146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.093146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.893146 (E_RNA) where: Base-Base interactions energy: -618.294 where: short stacking energy: -225.490 Base-Backbone interact. energy: 5.204 local terms energy: -254.803509 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -62.704 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -59.014 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -946.170729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.170729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.170729 (E_RNA) where: Base-Base interactions energy: -553.559 where: short stacking energy: -231.466 Base-Backbone interact. energy: 1.299 local terms energy: -258.910902 where: bonds (distance) C4'-P energy: -54.111 bonds (distance) P-C4' energy: -52.719 flat angles C4'-P-C4' energy: -60.139 flat angles P-C4'-P energy: -38.647 tors. eta vs tors. theta energy: -53.295 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -920.806273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.806273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.406273 (E_RNA) where: Base-Base interactions energy: -535.724 where: short stacking energy: -224.474 Base-Backbone interact. energy: -1.233 local terms energy: -252.449121 where: bonds (distance) C4'-P energy: -48.402 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -57.537 Dist. restrs. and SS energy: -131.400 (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: 63 Temperature: 1.100000 Total energy: -879.740914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.740914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.940914 (E_RNA) where: Base-Base interactions energy: -519.892 where: short stacking energy: -214.054 Base-Backbone interact. energy: -0.041 local terms energy: -223.008057 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: -136.800 (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: 63 Temperature: 1.150000 Total energy: -814.334550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.334550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.334550 (E_RNA) where: Base-Base interactions energy: -440.474 where: short stacking energy: -174.326 Base-Backbone interact. energy: -1.595 local terms energy: -237.265464 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -59.366 flat angles C4'-P-C4' energy: -56.370 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -771.951273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.951273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.351273 (E_RNA) where: Base-Base interactions energy: -423.788 where: short stacking energy: -172.567 Base-Backbone interact. energy: -1.949 local terms energy: -216.614307 where: bonds (distance) C4'-P energy: -48.398 bonds (distance) P-C4' energy: -51.959 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -33.360 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: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -805.494913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.494913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.694913 (E_RNA) where: Base-Base interactions energy: -448.413 where: short stacking energy: -171.477 Base-Backbone interact. energy: 3.625 local terms energy: -223.906753 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -49.143 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -698.199301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.199301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.399301 (E_RNA) where: Base-Base interactions energy: -393.714 where: short stacking energy: -151.141 Base-Backbone interact. energy: 0.704 local terms energy: -186.389663 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -43.001 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -32.487 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: 63 Temperature: 1.350000 Total energy: -719.636758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.636758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.436758 (E_RNA) where: Base-Base interactions energy: -388.799 where: short stacking energy: -142.136 Base-Backbone interact. energy: 0.254 local terms energy: -197.892019 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1051.228905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.228905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.428905 (E_RNA) where: Base-Base interactions energy: -627.442 where: short stacking energy: -260.843 Base-Backbone interact. energy: -0.847 local terms energy: -286.140025 where: bonds (distance) C4'-P energy: -56.105 bonds (distance) P-C4' energy: -58.548 flat angles C4'-P-C4' energy: -59.740 flat angles P-C4'-P energy: -42.198 tors. eta vs tors. theta energy: -69.548 Dist. restrs. and SS energy: -136.800 (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: 64 Temperature: 0.950000 Total energy: -1017.700486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.700486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.900486 (E_RNA) where: Base-Base interactions energy: -615.440 where: short stacking energy: -231.772 Base-Backbone interact. energy: 5.218 local terms energy: -270.678013 where: bonds (distance) C4'-P energy: -50.189 bonds (distance) P-C4' energy: -58.280 flat angles C4'-P-C4' energy: -59.123 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -65.850 Dist. restrs. and SS energy: -136.800 (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: 64 Temperature: 1.000000 Total energy: -928.986786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.986786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.986786 (E_RNA) where: Base-Base interactions energy: -563.430 where: short stacking energy: -238.729 Base-Backbone interact. energy: 1.045 local terms energy: -231.601930 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -920.400965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.400965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.600965 (E_RNA) where: Base-Base interactions energy: -546.943 where: short stacking energy: -228.964 Base-Backbone interact. energy: -0.850 local terms energy: -235.807972 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -63.595 Dist. restrs. and SS energy: -136.800 (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: 64 Temperature: 1.100000 Total energy: -896.363072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.363072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.163072 (E_RNA) where: Base-Base interactions energy: -519.049 where: short stacking energy: -208.645 Base-Backbone interact. energy: -1.148 local terms energy: -242.966025 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: -133.200 (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: 64 Temperature: 1.150000 Total energy: -812.946092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.946092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.746092 (E_RNA) where: Base-Base interactions energy: -474.620 where: short stacking energy: -194.768 Base-Backbone interact. energy: -1.618 local terms energy: -203.507363 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: -133.200 (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: 64 Temperature: 1.200000 Total energy: -826.265773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.265773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.265773 (E_RNA) where: Base-Base interactions energy: -482.442 where: short stacking energy: -189.988 Base-Backbone interact. energy: -0.421 local terms energy: -208.402802 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -45.936 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: -135.000 (S_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: 64 Temperature: 1.250000 Total energy: -751.282411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.282411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.482411 (E_RNA) where: Base-Base interactions energy: -421.522 where: short stacking energy: -159.260 Base-Backbone interact. energy: -1.820 local terms energy: -191.140445 where: bonds (distance) C4'-P energy: -34.306 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -51.503 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -685.951063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.951063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.351063 (E_RNA) where: Base-Base interactions energy: -381.932 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.919 local terms energy: -182.499834 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -31.574 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: 64 Temperature: 1.350000 Total energy: -731.348892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.348892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.348892 (E_RNA) where: Base-Base interactions energy: -397.942 where: short stacking energy: -167.561 Base-Backbone interact. energy: 0.407 local terms energy: -198.814083 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -57.886 flat angles P-C4'-P energy: -37.107 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1054.581697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.581697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.581697 (E_RNA) where: Base-Base interactions energy: -635.758 where: short stacking energy: -257.126 Base-Backbone interact. energy: -0.631 local terms energy: -283.192655 where: bonds (distance) C4'-P energy: -58.764 bonds (distance) P-C4' energy: -56.874 flat angles C4'-P-C4' energy: -64.455 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -65.404 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1001.385841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.385841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.585841 (E_RNA) where: Base-Base interactions energy: -610.986 where: short stacking energy: -228.362 Base-Backbone interact. energy: 5.431 local terms energy: -259.030429 where: bonds (distance) C4'-P energy: -55.243 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -58.827 Dist. restrs. and SS energy: -136.800 (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: 65 Temperature: 1.000000 Total energy: -936.480957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.480957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.480957 (E_RNA) where: Base-Base interactions energy: -542.347 where: short stacking energy: -214.273 Base-Backbone interact. energy: -0.350 local terms energy: -258.783283 where: bonds (distance) C4'-P energy: -53.379 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -61.529 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -916.828019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.828019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.828019 (E_RNA) where: Base-Base interactions energy: -528.915 where: short stacking energy: -210.337 Base-Backbone interact. energy: -0.947 local terms energy: -251.966207 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -53.059 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -41.358 tors. eta vs tors. theta energy: -54.044 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -905.801832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.801832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.801832 (E_RNA) where: Base-Base interactions energy: -522.944 where: short stacking energy: -215.753 Base-Backbone interact. energy: 0.586 local terms energy: -248.443170 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -39.557 tors. eta vs tors. theta energy: -66.242 Dist. restrs. and SS energy: -135.000 (S_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: 65 Temperature: 1.150000 Total energy: -847.383782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.383782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.583782 (E_RNA) where: Base-Base interactions energy: -470.468 where: short stacking energy: -184.272 Base-Backbone interact. energy: 0.059 local terms energy: -240.175114 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -41.065 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: -136.800 (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: 65 Temperature: 1.200000 Total energy: -801.383642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.383642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.183642 (E_RNA) where: Base-Base interactions energy: -463.838 where: short stacking energy: -186.767 Base-Backbone interact. energy: -1.176 local terms energy: -203.169800 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: -133.200 (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: 65 Temperature: 1.250000 Total energy: -775.684115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.684115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.884115 (E_RNA) where: Base-Base interactions energy: -437.021 where: short stacking energy: -170.993 Base-Backbone interact. energy: 1.792 local terms energy: -203.655380 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -44.072 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -728.534839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.534839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.534839 (E_RNA) where: Base-Base interactions energy: -421.412 where: short stacking energy: -148.655 Base-Backbone interact. energy: -1.189 local terms energy: -188.934486 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -21.404 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: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -729.761063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.761063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.361063 (E_RNA) where: Base-Base interactions energy: -420.763 where: short stacking energy: -155.840 Base-Backbone interact. energy: -1.094 local terms energy: -176.503935 where: bonds (distance) C4'-P energy: -36.521 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1053.142072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.142072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.342072 (E_RNA) where: Base-Base interactions energy: -621.868 where: short stacking energy: -238.694 Base-Backbone interact. energy: -0.445 local terms energy: -294.029632 where: bonds (distance) C4'-P energy: -59.223 bonds (distance) P-C4' energy: -58.313 flat angles C4'-P-C4' energy: -63.330 flat angles P-C4'-P energy: -47.324 tors. eta vs tors. theta energy: -65.840 Dist. restrs. and SS energy: -136.800 (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: 66 Temperature: 0.950000 Total energy: -1002.952019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.952019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.152019 (E_RNA) where: Base-Base interactions energy: -605.504 where: short stacking energy: -249.079 Base-Backbone interact. energy: 0.696 local terms energy: -261.344238 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -66.943 Dist. restrs. and SS energy: -136.800 (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: 66 Temperature: 1.000000 Total energy: -957.405618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.405618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.605618 (E_RNA) where: Base-Base interactions energy: -544.088 where: short stacking energy: -221.655 Base-Backbone interact. energy: -0.768 local terms energy: -275.750134 where: bonds (distance) C4'-P energy: -61.663 bonds (distance) P-C4' energy: -57.986 flat angles C4'-P-C4' energy: -59.955 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -64.630 Dist. restrs. and SS energy: -136.800 (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: 66 Temperature: 1.050000 Total energy: -931.434153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.434153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.634153 (E_RNA) where: Base-Base interactions energy: -558.538 where: short stacking energy: -216.345 Base-Backbone interact. energy: -1.443 local terms energy: -234.652791 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -52.760 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -36.270 tors. eta vs tors. theta energy: -55.175 Dist. restrs. and SS energy: -136.800 (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: 66 Temperature: 1.100000 Total energy: -921.044728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.044728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.044728 (E_RNA) where: Base-Base interactions energy: -541.092 where: short stacking energy: -218.975 Base-Backbone interact. energy: -0.016 local terms energy: -244.936356 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -46.409 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -39.285 tors. eta vs tors. theta energy: -57.313 Dist. restrs. and SS energy: -135.000 (S_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: 66 Temperature: 1.150000 Total energy: -832.662615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.662615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.662615 (E_RNA) where: Base-Base interactions energy: -493.770 where: short stacking energy: -204.135 Base-Backbone interact. energy: -1.063 local terms energy: -202.829164 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: -135.000 (S_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: -808.701613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.701613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.701613 (E_RNA) where: Base-Base interactions energy: -462.954 where: short stacking energy: -182.440 Base-Backbone interact. energy: -1.415 local terms energy: -209.332507 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -804.717887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.717887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.717887 (E_RNA) where: Base-Base interactions energy: -465.296 where: short stacking energy: -186.352 Base-Backbone interact. energy: -0.739 local terms energy: -203.682584 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: -135.000 (S_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: 66 Temperature: 1.300000 Total energy: -749.045071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.045071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.045071 (E_RNA) where: Base-Base interactions energy: -415.011 where: short stacking energy: -163.895 Base-Backbone interact. energy: 0.389 local terms energy: -199.423155 where: bonds (distance) C4'-P energy: -53.207 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -684.393014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.393014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.193014 (E_RNA) where: Base-Base interactions energy: -375.216 where: short stacking energy: -157.228 Base-Backbone interact. energy: -0.684 local terms energy: -193.293443 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -35.632 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: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1049.819269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.819269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.019269 (E_RNA) where: Base-Base interactions energy: -651.488 where: short stacking energy: -258.937 Base-Backbone interact. energy: -0.470 local terms energy: -261.061462 where: bonds (distance) C4'-P energy: -56.741 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: -136.800 (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: 67 Temperature: 0.950000 Total energy: -1014.144050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.144050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.144050 (E_RNA) where: Base-Base interactions energy: -609.926 where: short stacking energy: -238.960 Base-Backbone interact. energy: 0.055 local terms energy: -269.272621 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -53.701 flat angles C4'-P-C4' energy: -62.401 flat angles P-C4'-P energy: -38.114 tors. eta vs tors. theta energy: -64.442 Dist. restrs. and SS energy: -135.000 (S_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: 67 Temperature: 1.000000 Total energy: -949.509343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.509343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.509343 (E_RNA) where: Base-Base interactions energy: -556.287 where: short stacking energy: -212.524 Base-Backbone interact. energy: -0.273 local terms energy: -257.949120 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -62.207 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -946.493480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.493480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.293480 (E_RNA) where: Base-Base interactions energy: -562.983 where: short stacking energy: -235.423 Base-Backbone interact. energy: -0.690 local terms energy: -249.620122 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -66.181 Dist. restrs. and SS energy: -133.200 (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: 67 Temperature: 1.100000 Total energy: -901.563878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.563878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.563878 (E_RNA) where: Base-Base interactions energy: -531.055 where: short stacking energy: -219.964 Base-Backbone interact. energy: -0.712 local terms energy: -234.796735 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -55.274 Dist. restrs. and SS energy: -135.000 (S_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: 67 Temperature: 1.150000 Total energy: -862.501217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.501217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.301217 (E_RNA) where: Base-Base interactions energy: -506.722 where: short stacking energy: -209.093 Base-Backbone interact. energy: -0.491 local terms energy: -222.088115 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -60.819 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: -133.200 (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: 67 Temperature: 1.200000 Total energy: -794.031593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.031593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.231593 (E_RNA) where: Base-Base interactions energy: -453.667 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.219 local terms energy: -203.346008 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: -136.800 (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: 67 Temperature: 1.250000 Total energy: -770.781504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.781504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.581504 (E_RNA) where: Base-Base interactions energy: -413.775 where: short stacking energy: -181.599 Base-Backbone interact. energy: 0.845 local terms energy: -224.651126 where: bonds (distance) C4'-P energy: -60.884 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: -133.200 (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: 67 Temperature: 1.300000 Total energy: -736.911368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.911368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.711368 (E_RNA) where: Base-Base interactions energy: -404.258 where: short stacking energy: -156.444 Base-Backbone interact. energy: 0.004 local terms energy: -199.457372 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -708.362206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.362206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.162206 (E_RNA) where: Base-Base interactions energy: -399.403 where: short stacking energy: -160.439 Base-Backbone interact. energy: -1.456 local terms energy: -174.303445 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -30.103 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1059.574941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.574941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.774941 (E_RNA) where: Base-Base interactions energy: -635.647 where: short stacking energy: -240.421 Base-Backbone interact. energy: -0.035 local terms energy: -287.093188 where: bonds (distance) C4'-P energy: -59.805 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -59.012 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -71.489 Dist. restrs. and SS energy: -136.800 (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: 68 Temperature: 0.950000 Total energy: -1000.989370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.989370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.989370 (E_RNA) where: Base-Base interactions energy: -602.644 where: short stacking energy: -236.888 Base-Backbone interact. energy: -0.190 local terms energy: -263.154915 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -62.208 flat angles C4'-P-C4' energy: -54.944 flat angles P-C4'-P energy: -40.411 tors. eta vs tors. theta energy: -58.182 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -945.905524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.905524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.105524 (E_RNA) where: Base-Base interactions energy: -549.399 where: short stacking energy: -221.679 Base-Backbone interact. energy: -0.979 local terms energy: -258.728099 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -56.485 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -61.336 Dist. restrs. and SS energy: -136.800 (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: 68 Temperature: 1.050000 Total energy: -959.704891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.704891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.504891 (E_RNA) where: Base-Base interactions energy: -581.377 where: short stacking energy: -229.580 Base-Backbone interact. energy: -0.578 local terms energy: -244.550188 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -65.813 Dist. restrs. and SS energy: -133.200 (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: 68 Temperature: 1.100000 Total energy: -873.153718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.153718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.953718 (E_RNA) where: Base-Base interactions energy: -512.913 where: short stacking energy: -209.793 Base-Backbone interact. energy: 3.625 local terms energy: -230.665894 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -52.349 flat angles C4'-P-C4' energy: -57.244 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -55.225 Dist. restrs. and SS energy: -133.200 (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: 68 Temperature: 1.150000 Total energy: -865.465499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.465499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.265499 (E_RNA) where: Base-Base interactions energy: -498.870 where: short stacking energy: -197.363 Base-Backbone interact. energy: -0.692 local terms energy: -232.703332 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -54.493 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: -133.200 (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: 68 Temperature: 1.200000 Total energy: -809.182261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.182261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.982261 (E_RNA) where: Base-Base interactions energy: -461.749 where: short stacking energy: -189.999 Base-Backbone interact. energy: -0.287 local terms energy: -213.946608 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -39.013 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: -133.200 (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: 68 Temperature: 1.250000 Total energy: -767.278416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.278416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.278416 (E_RNA) where: Base-Base interactions energy: -456.454 where: short stacking energy: -181.511 Base-Backbone interact. energy: -2.648 local terms energy: -173.175882 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -770.279962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.279962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.279962 (E_RNA) where: Base-Base interactions energy: -440.562 where: short stacking energy: -176.445 Base-Backbone interact. energy: -0.735 local terms energy: -193.982979 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -715.598013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.598013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.798013 (E_RNA) where: Base-Base interactions energy: -402.743 where: short stacking energy: -151.349 Base-Backbone interact. energy: 0.684 local terms energy: -185.738156 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: -127.800 (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: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1023.736641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.736641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.936641 (E_RNA) where: Base-Base interactions energy: -619.728 where: short stacking energy: -235.820 Base-Backbone interact. energy: -0.568 local terms energy: -266.640367 where: bonds (distance) C4'-P energy: -58.393 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -56.986 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -66.316 Dist. restrs. and SS energy: -136.800 (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: 69 Temperature: 0.950000 Total energy: -989.723894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.723894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.923894 (E_RNA) where: Base-Base interactions energy: -595.087 where: short stacking energy: -225.845 Base-Backbone interact. energy: -3.003 local terms energy: -254.833856 where: bonds (distance) C4'-P energy: -54.476 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -57.642 Dist. restrs. and SS energy: -136.800 (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: 69 Temperature: 1.000000 Total energy: -937.080368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.080368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.480368 (E_RNA) where: Base-Base interactions energy: -562.858 where: short stacking energy: -250.132 Base-Backbone interact. energy: 2.719 local terms energy: -247.341751 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -42.726 tors. eta vs tors. theta energy: -63.331 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -931.528389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.528389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.528389 (E_RNA) where: Base-Base interactions energy: -570.414 where: short stacking energy: -228.774 Base-Backbone interact. energy: -0.397 local terms energy: -225.717368 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: -135.000 (S_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: 69 Temperature: 1.100000 Total energy: -881.266174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.266174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.866174 (E_RNA) where: Base-Base interactions energy: -501.282 where: short stacking energy: -187.973 Base-Backbone interact. energy: 0.938 local terms energy: -249.522924 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -845.000527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.000527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.800527 (E_RNA) where: Base-Base interactions energy: -476.484 where: short stacking energy: -195.684 Base-Backbone interact. energy: -0.483 local terms energy: -234.833650 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -56.588 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: -133.200 (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: 69 Temperature: 1.200000 Total energy: -812.368745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.368745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.168745 (E_RNA) where: Base-Base interactions energy: -463.029 where: short stacking energy: -189.134 Base-Backbone interact. energy: -0.432 local terms energy: -215.707705 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -777.414346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.414346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.614346 (E_RNA) where: Base-Base interactions energy: -425.166 where: short stacking energy: -164.485 Base-Backbone interact. energy: -2.741 local terms energy: -212.707777 where: bonds (distance) C4'-P energy: -56.738 bonds (distance) P-C4' energy: -53.265 flat angles C4'-P-C4' energy: -43.864 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: -136.800 (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: 69 Temperature: 1.300000 Total energy: -713.435119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.435119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.635119 (E_RNA) where: Base-Base interactions energy: -390.112 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.572 local terms energy: -194.950840 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -24.979 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: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -716.600914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.600914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.600914 (E_RNA) where: Base-Base interactions energy: -393.768 where: short stacking energy: -155.549 Base-Backbone interact. energy: -1.067 local terms energy: -186.766289 where: bonds (distance) C4'-P energy: -34.912 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1037.053378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.053378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.253378 (E_RNA) where: Base-Base interactions energy: -618.571 where: short stacking energy: -253.714 Base-Backbone interact. energy: -1.395 local terms energy: -280.287728 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -57.443 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -71.163 Dist. restrs. and SS energy: -136.800 (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: 70 Temperature: 0.950000 Total energy: -1008.038556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.038556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.838556 (E_RNA) where: Base-Base interactions energy: -611.708 where: short stacking energy: -240.581 Base-Backbone interact. energy: -1.537 local terms energy: -261.593831 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -48.498 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -70.517 Dist. restrs. and SS energy: -133.200 (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: 70 Temperature: 1.000000 Total energy: -961.972086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.972086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.572086 (E_RNA) where: Base-Base interactions energy: -574.305 where: short stacking energy: -220.282 Base-Backbone interact. energy: -2.364 local terms energy: -253.902841 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -55.316 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -56.285 Dist. restrs. and SS energy: -131.400 (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: 70 Temperature: 1.050000 Total energy: -925.895886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.895886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.495886 (E_RNA) where: Base-Base interactions energy: -525.756 where: short stacking energy: -231.893 Base-Backbone interact. energy: -0.642 local terms energy: -268.097819 where: bonds (distance) C4'-P energy: -53.155 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -61.092 flat angles P-C4'-P energy: -43.129 tors. eta vs tors. theta energy: -63.515 Dist. restrs. and SS energy: -131.400 (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: 70 Temperature: 1.100000 Total energy: -889.766196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.766196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.166196 (E_RNA) where: Base-Base interactions energy: -514.155 where: short stacking energy: -199.384 Base-Backbone interact. energy: -0.028 local terms energy: -245.983186 where: bonds (distance) C4'-P energy: -48.168 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -56.392 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -53.291 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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -837.084658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.084658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.084658 (E_RNA) where: Base-Base interactions energy: -476.363 where: short stacking energy: -204.202 Base-Backbone interact. energy: 2.257 local terms energy: -227.979044 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -61.124 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -831.415429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.415429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.815429 (E_RNA) where: Base-Base interactions energy: -484.247 where: short stacking energy: -196.183 Base-Backbone interact. energy: 3.156 local terms energy: -220.724543 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -46.388 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: -129.600 (S_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: 70 Temperature: 1.250000 Total energy: -771.843849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.843849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.443849 (E_RNA) where: Base-Base interactions energy: -434.600 where: short stacking energy: -180.588 Base-Backbone interact. energy: 0.378 local terms energy: -215.221616 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -48.559 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: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -703.768851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.768851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.368851 (E_RNA) where: Base-Base interactions energy: -387.912 where: short stacking energy: -143.792 Base-Backbone interact. energy: -1.629 local terms energy: -182.827911 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -54.213 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: -131.400 (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: 70 Temperature: 1.350000 Total energy: -694.441763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.441763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.841763 (E_RNA) where: Base-Base interactions energy: -391.148 where: short stacking energy: -144.797 Base-Backbone interact. energy: 1.022 local terms energy: -183.715564 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -32.164 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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1025.055537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.055537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.255537 (E_RNA) where: Base-Base interactions energy: -630.881 where: short stacking energy: -238.192 Base-Backbone interact. energy: 1.459 local terms energy: -258.832887 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -62.889 Dist. restrs. and SS energy: -136.800 (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: 71 Temperature: 0.950000 Total energy: -979.918871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.918871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.918871 (E_RNA) where: Base-Base interactions energy: -572.828 where: short stacking energy: -219.701 Base-Backbone interact. energy: 0.281 local terms energy: -272.372276 where: bonds (distance) C4'-P energy: -54.744 bonds (distance) P-C4' energy: -57.598 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -39.039 tors. eta vs tors. theta energy: -64.323 Dist. restrs. and SS energy: -135.000 (S_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: 71 Temperature: 1.000000 Total energy: -1012.518241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.518241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.518241 (E_RNA) where: Base-Base interactions energy: -593.416 where: short stacking energy: -231.447 Base-Backbone interact. energy: -0.852 local terms energy: -283.250305 where: bonds (distance) C4'-P energy: -60.266 bonds (distance) P-C4' energy: -62.336 flat angles C4'-P-C4' energy: -59.802 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -65.168 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -940.982865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.982865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.182865 (E_RNA) where: Base-Base interactions energy: -547.405 where: short stacking energy: -207.723 Base-Backbone interact. energy: 0.042 local terms energy: -256.820113 where: bonds (distance) C4'-P energy: -50.908 bonds (distance) P-C4' energy: -55.241 flat angles C4'-P-C4' energy: -53.466 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -58.146 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -877.904972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.904972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.904972 (E_RNA) where: Base-Base interactions energy: -508.482 where: short stacking energy: -204.135 Base-Backbone interact. energy: -1.084 local terms energy: -242.339230 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -55.216 flat angles C4'-P-C4' energy: -58.001 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -842.512657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.512657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.312657 (E_RNA) where: Base-Base interactions energy: -485.409 where: short stacking energy: -181.660 Base-Backbone interact. energy: -2.765 local terms energy: -221.138735 where: bonds (distance) C4'-P energy: -50.775 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: -133.200 (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: 71 Temperature: 1.200000 Total energy: -800.107548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.107548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.707548 (E_RNA) where: Base-Base interactions energy: -461.343 where: short stacking energy: -170.702 Base-Backbone interact. energy: -1.303 local terms energy: -206.061732 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: -131.400 (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: 71 Temperature: 1.250000 Total energy: -773.262372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.262372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.462372 (E_RNA) where: Base-Base interactions energy: -436.776 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.975 local terms energy: -198.710654 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -747.925999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.925999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.525999 (E_RNA) where: Base-Base interactions energy: -430.289 where: short stacking energy: -171.190 Base-Backbone interact. energy: 3.068 local terms energy: -189.305469 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: -131.400 (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: 71 Temperature: 1.350000 Total energy: -700.975230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.975230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.175230 (E_RNA) where: Base-Base interactions energy: -404.592 where: short stacking energy: -156.986 Base-Backbone interact. energy: -1.206 local terms energy: -176.377788 where: bonds (distance) C4'-P energy: -36.340 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -30.305 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: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1032.327360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.327360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.127360 (E_RNA) where: Base-Base interactions energy: -619.149 where: short stacking energy: -248.908 Base-Backbone interact. energy: 0.163 local terms energy: -280.140808 where: bonds (distance) C4'-P energy: -56.722 bonds (distance) P-C4' energy: -59.417 flat angles C4'-P-C4' energy: -61.563 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -66.084 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1014.576108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.576108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.376108 (E_RNA) where: Base-Base interactions energy: -607.562 where: short stacking energy: -249.431 Base-Backbone interact. energy: -0.976 local terms energy: -272.837989 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -57.772 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -72.203 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1000.989238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.989238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.189238 (E_RNA) where: Base-Base interactions energy: -605.282 where: short stacking energy: -231.320 Base-Backbone interact. energy: -0.764 local terms energy: -258.143160 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -63.149 Dist. restrs. and SS energy: -136.800 (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: 72 Temperature: 1.050000 Total energy: -934.971131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.971131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.171131 (E_RNA) where: Base-Base interactions energy: -555.488 where: short stacking energy: -226.538 Base-Backbone interact. energy: -0.225 local terms energy: -242.458177 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -53.007 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -892.684939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.684939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.684939 (E_RNA) where: Base-Base interactions energy: -532.156 where: short stacking energy: -212.396 Base-Backbone interact. energy: -1.002 local terms energy: -224.526235 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -51.293 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -848.869642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.869642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.069642 (E_RNA) where: Base-Base interactions energy: -480.972 where: short stacking energy: -194.012 Base-Backbone interact. energy: 0.532 local terms energy: -231.630533 where: bonds (distance) C4'-P energy: -53.553 bonds (distance) P-C4' energy: -47.331 flat angles C4'-P-C4' energy: -54.968 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -816.943430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.943430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.743430 (E_RNA) where: Base-Base interactions energy: -474.181 where: short stacking energy: -192.174 Base-Backbone interact. energy: -2.869 local terms energy: -206.692658 where: bonds (distance) C4'-P energy: -45.630 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: -133.200 (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: 72 Temperature: 1.250000 Total energy: -795.218733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.218733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.418733 (E_RNA) where: Base-Base interactions energy: -434.451 where: short stacking energy: -175.738 Base-Backbone interact. energy: -0.310 local terms energy: -223.657909 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -38.508 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -747.688767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.688767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.288767 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -148.736 Base-Backbone interact. energy: -1.416 local terms energy: -183.376986 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: -131.400 (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: 72 Temperature: 1.350000 Total energy: -742.097128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.097128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.097128 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.882 local terms energy: -186.660091 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -25.184 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: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1019.347097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.347097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.547097 (E_RNA) where: Base-Base interactions energy: -607.717 where: short stacking energy: -239.766 Base-Backbone interact. energy: -0.056 local terms energy: -274.773959 where: bonds (distance) C4'-P energy: -57.884 bonds (distance) P-C4' energy: -62.132 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -66.950 Dist. restrs. and SS energy: -136.800 (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: 73 Temperature: 0.950000 Total energy: -1034.303703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.303703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.503703 (E_RNA) where: Base-Base interactions energy: -611.392 where: short stacking energy: -244.328 Base-Backbone interact. energy: -1.463 local terms energy: -284.648978 where: bonds (distance) C4'-P energy: -57.366 bonds (distance) P-C4' energy: -53.910 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -73.205 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -985.916305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.916305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.916305 (E_RNA) where: Base-Base interactions energy: -606.020 where: short stacking energy: -240.315 Base-Backbone interact. energy: 0.351 local terms energy: -245.247329 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -66.083 Dist. restrs. and SS energy: -135.000 (S_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: 73 Temperature: 1.050000 Total energy: -919.400459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.400459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.400459 (E_RNA) where: Base-Base interactions energy: -544.786 where: short stacking energy: -222.361 Base-Backbone interact. energy: 3.395 local terms energy: -243.010120 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -57.425 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -53.725 Dist. restrs. and SS energy: -135.000 (S_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: 73 Temperature: 1.100000 Total energy: -898.468735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.468735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.268735 (E_RNA) where: Base-Base interactions energy: -514.247 where: short stacking energy: -218.864 Base-Backbone interact. energy: -1.458 local terms energy: -249.563693 where: bonds (distance) C4'-P energy: -56.183 bonds (distance) P-C4' energy: -51.528 flat angles C4'-P-C4' energy: -50.469 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -59.046 Dist. restrs. and SS energy: -133.200 (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: 73 Temperature: 1.150000 Total energy: -844.001714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.001714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.001714 (E_RNA) where: Base-Base interactions energy: -473.648 where: short stacking energy: -190.446 Base-Backbone interact. energy: -0.559 local terms energy: -234.795687 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -53.553 flat angles C4'-P-C4' energy: -58.941 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -828.352896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.352896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.152896 (E_RNA) where: Base-Base interactions energy: -495.239 where: short stacking energy: -203.325 Base-Backbone interact. energy: -0.222 local terms energy: -199.691045 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: -133.200 (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: 73 Temperature: 1.250000 Total energy: -792.083508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.083508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.883508 (E_RNA) where: Base-Base interactions energy: -443.667 where: short stacking energy: -184.583 Base-Backbone interact. energy: -1.158 local terms energy: -214.059017 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: -133.200 (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: 73 Temperature: 1.300000 Total energy: -748.068097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.068097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.068097 (E_RNA) where: Base-Base interactions energy: -405.012 where: short stacking energy: -158.206 Base-Backbone interact. energy: -3.596 local terms energy: -204.459737 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -688.374261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.374261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.574261 (E_RNA) where: Base-Base interactions energy: -367.742 where: short stacking energy: -149.374 Base-Backbone interact. energy: 0.201 local terms energy: -193.032838 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: -127.800 (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: 74 Temperature: 0.900000 Total energy: -1033.520771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.520771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.720771 (E_RNA) where: Base-Base interactions energy: -620.323 where: short stacking energy: -259.072 Base-Backbone interact. energy: -0.819 local terms energy: -275.578683 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -60.162 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -68.295 Dist. restrs. and SS energy: -136.800 (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: 74 Temperature: 0.950000 Total energy: -1010.282683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.282683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.482683 (E_RNA) where: Base-Base interactions energy: -607.158 where: short stacking energy: -246.989 Base-Backbone interact. energy: 0.605 local terms energy: -266.929604 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -60.944 flat angles C4'-P-C4' energy: -61.567 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -65.890 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -990.025667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.025667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.825667 (E_RNA) where: Base-Base interactions energy: -599.170 where: short stacking energy: -230.342 Base-Backbone interact. energy: 1.840 local terms energy: -259.494953 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -59.938 Dist. restrs. and SS energy: -133.200 (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: 74 Temperature: 1.050000 Total energy: -910.357882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.357882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.557882 (E_RNA) where: Base-Base interactions energy: -526.838 where: short stacking energy: -203.883 Base-Backbone interact. energy: 1.210 local terms energy: -256.929419 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -36.196 tors. eta vs tors. theta energy: -59.349 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: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -889.843725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.843725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.843725 (E_RNA) where: Base-Base interactions energy: -515.848 where: short stacking energy: -205.966 Base-Backbone interact. energy: -0.920 local terms energy: -238.075384 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -869.047168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.047168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.047168 (E_RNA) where: Base-Base interactions energy: -490.129 where: short stacking energy: -183.277 Base-Backbone interact. energy: -1.693 local terms energy: -242.224698 where: bonds (distance) C4'-P energy: -58.202 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -56.017 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -831.778382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.778382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.778382 (E_RNA) where: Base-Base interactions energy: -469.429 where: short stacking energy: -187.210 Base-Backbone interact. energy: -0.388 local terms energy: -226.961198 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: -135.000 (S_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: 74 Temperature: 1.250000 Total energy: -777.676908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.676908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.476908 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -171.247 Base-Backbone interact. energy: -0.543 local terms energy: -211.903289 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: -133.200 (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: 74 Temperature: 1.300000 Total energy: -757.304681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.304681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.304681 (E_RNA) where: Base-Base interactions energy: -432.875 where: short stacking energy: -153.224 Base-Backbone interact. energy: -1.520 local terms energy: -187.910234 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -37.952 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: -135.000 (S_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: 74 Temperature: 1.350000 Total energy: -690.280040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.280040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.880040 (E_RNA) where: Base-Base interactions energy: -370.424 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.778 local terms energy: -196.678675 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -42.537 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: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1024.111989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.111989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.111989 (E_RNA) where: Base-Base interactions energy: -603.617 where: short stacking energy: -248.680 Base-Backbone interact. energy: 0.005 local terms energy: -285.499730 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -56.420 flat angles C4'-P-C4' energy: -60.004 flat angles P-C4'-P energy: -42.858 tors. eta vs tors. theta energy: -76.540 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1009.715844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.715844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.515844 (E_RNA) where: Base-Base interactions energy: -611.883 where: short stacking energy: -236.398 Base-Backbone interact. energy: -0.075 local terms energy: -264.557813 where: bonds (distance) C4'-P energy: -57.685 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -62.973 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -994.079306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.079306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.079306 (E_RNA) where: Base-Base interactions energy: -605.758 where: short stacking energy: -229.887 Base-Backbone interact. energy: -0.982 local terms energy: -252.339874 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -53.216 flat angles P-C4'-P energy: -41.461 tors. eta vs tors. theta energy: -57.313 Dist. restrs. and SS energy: -135.000 (S_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: 75 Temperature: 1.050000 Total energy: -920.368896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.368896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.368896 (E_RNA) where: Base-Base interactions energy: -547.291 where: short stacking energy: -219.449 Base-Backbone interact. energy: -1.187 local terms energy: -236.890762 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -55.566 Dist. restrs. and SS energy: -135.000 (S_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: 75 Temperature: 1.100000 Total energy: -886.825512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.825512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.825512 (E_RNA) where: Base-Base interactions energy: -519.015 where: short stacking energy: -202.086 Base-Backbone interact. energy: -1.738 local terms energy: -231.072067 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -50.148 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -844.821500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.821500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.821500 (E_RNA) where: Base-Base interactions energy: -485.135 where: short stacking energy: -197.831 Base-Backbone interact. energy: -3.742 local terms energy: -220.943790 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -56.620 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -834.860984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.860984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.660984 (E_RNA) where: Base-Base interactions energy: -485.274 where: short stacking energy: -198.472 Base-Backbone interact. energy: -1.741 local terms energy: -214.645943 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -44.455 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: -133.200 (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: 75 Temperature: 1.250000 Total energy: -795.500906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.500906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.500906 (E_RNA) where: Base-Base interactions energy: -426.407 where: short stacking energy: -169.697 Base-Backbone interact. energy: 3.694 local terms energy: -237.787745 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -44.221 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -747.034451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.034451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.834451 (E_RNA) where: Base-Base interactions energy: -408.081 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.018 local terms energy: -205.735046 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -703.420131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.420131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.620131 (E_RNA) where: Base-Base interactions energy: -400.544 where: short stacking energy: -162.897 Base-Backbone interact. energy: -1.448 local terms energy: -182.627807 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -52.353 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -29.062 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: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1020.526048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.526048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.526048 (E_RNA) where: Base-Base interactions energy: -620.748 where: short stacking energy: -251.756 Base-Backbone interact. energy: -2.254 local terms energy: -262.523692 where: bonds (distance) C4'-P energy: -59.069 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -72.725 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -996.651309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.651309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.651309 (E_RNA) where: Base-Base interactions energy: -592.422 where: short stacking energy: -214.434 Base-Backbone interact. energy: -0.905 local terms energy: -268.323595 where: bonds (distance) C4'-P energy: -59.164 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -62.553 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -58.309 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1007.546621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.546621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.746621 (E_RNA) where: Base-Base interactions energy: -615.032 where: short stacking energy: -240.195 Base-Backbone interact. energy: -0.449 local terms energy: -255.266279 where: bonds (distance) C4'-P energy: -53.576 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -58.569 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -64.645 Dist. restrs. and SS energy: -136.800 (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: 76 Temperature: 1.050000 Total energy: -892.809301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.809301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.009301 (E_RNA) where: Base-Base interactions energy: -521.669 where: short stacking energy: -207.752 Base-Backbone interact. energy: -0.543 local terms energy: -233.797582 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -55.289 Dist. restrs. and SS energy: -136.800 (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: 76 Temperature: 1.100000 Total energy: -877.090726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.090726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.290726 (E_RNA) where: Base-Base interactions energy: -512.119 where: short stacking energy: -218.960 Base-Backbone interact. energy: 3.668 local terms energy: -231.839686 where: bonds (distance) C4'-P energy: -56.090 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -50.777 flat angles P-C4'-P energy: -31.739 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: -136.800 (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: 76 Temperature: 1.150000 Total energy: -869.737367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.737367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.737367 (E_RNA) where: Base-Base interactions energy: -503.857 where: short stacking energy: -217.044 Base-Backbone interact. energy: -0.810 local terms energy: -230.070319 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -795.972782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.972782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.772782 (E_RNA) where: Base-Base interactions energy: -463.603 where: short stacking energy: -175.368 Base-Backbone interact. energy: -1.860 local terms energy: -197.309735 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: -133.200 (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: 76 Temperature: 1.250000 Total energy: -806.032295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.032295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.232295 (E_RNA) where: Base-Base interactions energy: -465.273 where: short stacking energy: -188.924 Base-Backbone interact. energy: 3.654 local terms energy: -207.614015 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: -136.800 (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: 76 Temperature: 1.300000 Total energy: -702.264488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.264488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664488 (E_RNA) where: Base-Base interactions energy: -401.465 where: short stacking energy: -153.265 Base-Backbone interact. energy: 1.671 local terms energy: -181.870173 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -35.108 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: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -747.780694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.780694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.980694 (E_RNA) where: Base-Base interactions energy: -429.419 where: short stacking energy: -163.000 Base-Backbone interact. energy: 1.320 local terms energy: -182.880967 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -30.919 Dist. restrs. and SS energy: -136.800 (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: 77 Temperature: 0.900000 Total energy: -1012.636421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.636421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.836421 (E_RNA) where: Base-Base interactions energy: -605.512 where: short stacking energy: -263.454 Base-Backbone interact. energy: -0.226 local terms energy: -270.098454 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -60.740 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -73.895 Dist. restrs. and SS energy: -136.800 (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: 77 Temperature: 0.950000 Total energy: -1038.002714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.002714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.002714 (E_RNA) where: Base-Base interactions energy: -647.762 where: short stacking energy: -246.545 Base-Backbone interact. energy: 0.483 local terms energy: -255.723732 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -68.183 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -977.671469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.671469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.871469 (E_RNA) where: Base-Base interactions energy: -594.006 where: short stacking energy: -223.591 Base-Backbone interact. energy: -2.322 local terms energy: -244.543767 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -57.381 Dist. restrs. and SS energy: -136.800 (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: 77 Temperature: 1.050000 Total energy: -879.196659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.196659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.196659 (E_RNA) where: Base-Base interactions energy: -509.509 where: short stacking energy: -207.827 Base-Backbone interact. energy: -0.371 local terms energy: -234.316287 where: bonds (distance) C4'-P energy: -57.737 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -865.066503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.066503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.066503 (E_RNA) where: Base-Base interactions energy: -507.920 where: short stacking energy: -202.181 Base-Backbone interact. energy: -0.300 local terms energy: -221.847277 where: bonds (distance) C4'-P energy: -55.337 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: -135.000 (S_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: 77 Temperature: 1.150000 Total energy: -877.250259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.250259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.450259 (E_RNA) where: Base-Base interactions energy: -503.367 where: short stacking energy: -203.867 Base-Backbone interact. energy: 0.077 local terms energy: -237.161047 where: bonds (distance) C4'-P energy: -47.805 bonds (distance) P-C4' energy: -49.612 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -55.176 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -816.136075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.136075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.736075 (E_RNA) where: Base-Base interactions energy: -481.024 where: short stacking energy: -181.123 Base-Backbone interact. energy: -1.691 local terms energy: -202.020793 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: -131.400 (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: 77 Temperature: 1.250000 Total energy: -815.739599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.739599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.339599 (E_RNA) where: Base-Base interactions energy: -474.192 where: short stacking energy: -184.670 Base-Backbone interact. energy: -0.809 local terms energy: -209.338557 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: -131.400 (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: 77 Temperature: 1.300000 Total energy: -723.143260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.143260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.743260 (E_RNA) where: Base-Base interactions energy: -412.000 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.968 local terms energy: -187.775359 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -29.043 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: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -743.882705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.882705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.682705 (E_RNA) where: Base-Base interactions energy: -396.929 where: short stacking energy: -162.698 Base-Backbone interact. energy: 2.431 local terms energy: -216.183721 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -52.585 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: -133.200 (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: 78 Temperature: 0.900000 Total energy: -1052.937589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.937589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.137589 (E_RNA) where: Base-Base interactions energy: -643.367 where: short stacking energy: -242.914 Base-Backbone interact. energy: 0.274 local terms energy: -273.044282 where: bonds (distance) C4'-P energy: -59.300 bonds (distance) P-C4' energy: -57.241 flat angles C4'-P-C4' energy: -62.897 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -65.817 Dist. restrs. and SS energy: -136.800 (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: 78 Temperature: 0.950000 Total energy: -1017.731708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.731708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.931708 (E_RNA) where: Base-Base interactions energy: -598.831 where: short stacking energy: -249.208 Base-Backbone interact. energy: -0.199 local terms energy: -281.901850 where: bonds (distance) C4'-P energy: -56.169 bonds (distance) P-C4' energy: -58.295 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -41.568 tors. eta vs tors. theta energy: -68.485 Dist. restrs. and SS energy: -136.800 (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: 78 Temperature: 1.000000 Total energy: -969.945139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.945139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.145139 (E_RNA) where: Base-Base interactions energy: -583.225 where: short stacking energy: -235.400 Base-Backbone interact. energy: -0.393 local terms energy: -258.527127 where: bonds (distance) C4'-P energy: -57.557 bonds (distance) P-C4' energy: -55.642 flat angles C4'-P-C4' energy: -47.444 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -57.490 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: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -929.726370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.726370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.526370 (E_RNA) where: Base-Base interactions energy: -550.531 where: short stacking energy: -203.239 Base-Backbone interact. energy: -0.589 local terms energy: -245.406897 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -56.249 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -41.390 tors. eta vs tors. theta energy: -56.261 Dist. restrs. and SS energy: -133.200 (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: 78 Temperature: 1.100000 Total energy: -870.510339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.510339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.710339 (E_RNA) where: Base-Base interactions energy: -499.377 where: short stacking energy: -203.673 Base-Backbone interact. energy: -1.095 local terms energy: -233.237815 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -57.742 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -58.551 Dist. restrs. and SS energy: -136.800 (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: 78 Temperature: 1.150000 Total energy: -830.837058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.837058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.037058 (E_RNA) where: Base-Base interactions energy: -457.692 where: short stacking energy: -179.958 Base-Backbone interact. energy: 2.445 local terms energy: -238.790263 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -852.050591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.050591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.850591 (E_RNA) where: Base-Base interactions energy: -493.454 where: short stacking energy: -204.197 Base-Backbone interact. energy: -0.310 local terms energy: -225.086614 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -54.769 Dist. restrs. and SS energy: -133.200 (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: 78 Temperature: 1.250000 Total energy: -836.393225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.393225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.193225 (E_RNA) where: Base-Base interactions energy: -474.134 where: short stacking energy: -189.126 Base-Backbone interact. energy: -0.380 local terms energy: -228.678832 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: -133.200 (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: 78 Temperature: 1.300000 Total energy: -745.679085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.679085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.479085 (E_RNA) where: Base-Base interactions energy: -406.140 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.308 local terms energy: -206.030377 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -701.945620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.945620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.145620 (E_RNA) where: Base-Base interactions energy: -416.324 where: short stacking energy: -163.436 Base-Backbone interact. energy: 3.275 local terms energy: -170.096639 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -27.078 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: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1061.743248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.743248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.943248 (E_RNA) where: Base-Base interactions energy: -651.202 where: short stacking energy: -241.884 Base-Backbone interact. energy: -0.737 local terms energy: -273.003927 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -55.210 flat angles C4'-P-C4' energy: -54.620 flat angles P-C4'-P energy: -43.952 tors. eta vs tors. theta energy: -65.037 Dist. restrs. and SS energy: -136.800 (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: 79 Temperature: 0.950000 Total energy: -1010.185577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.185577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.985577 (E_RNA) where: Base-Base interactions energy: -606.829 where: short stacking energy: -249.246 Base-Backbone interact. energy: 0.005 local terms energy: -270.161006 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -62.949 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -64.838 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -982.781592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.781592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.581592 (E_RNA) where: Base-Base interactions energy: -585.330 where: short stacking energy: -240.009 Base-Backbone interact. energy: 2.358 local terms energy: -266.609366 where: bonds (distance) C4'-P energy: -47.293 bonds (distance) P-C4' energy: -62.513 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -63.934 Dist. restrs. and SS energy: -133.200 (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: 79 Temperature: 1.050000 Total energy: -931.161070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.161070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.761070 (E_RNA) where: Base-Base interactions energy: -536.906 where: short stacking energy: -236.055 Base-Backbone interact. energy: -1.705 local terms energy: -261.149736 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -62.288 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -60.017 Dist. restrs. and SS energy: -131.400 (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: 79 Temperature: 1.100000 Total energy: -919.396647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.396647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.396647 (E_RNA) where: Base-Base interactions energy: -535.011 where: short stacking energy: -207.403 Base-Backbone interact. energy: -1.793 local terms energy: -247.593050 where: bonds (distance) C4'-P energy: -52.216 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -64.295 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -861.081066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.081066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.081066 (E_RNA) where: Base-Base interactions energy: -496.405 where: short stacking energy: -202.740 Base-Backbone interact. energy: 0.833 local terms energy: -230.508803 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -52.927 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -824.354868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.354868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.954868 (E_RNA) where: Base-Base interactions energy: -478.446 where: short stacking energy: -191.702 Base-Backbone interact. energy: -0.355 local terms energy: -214.154120 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -58.519 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: -131.400 (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: 79 Temperature: 1.250000 Total energy: -808.570933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.570933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.370933 (E_RNA) where: Base-Base interactions energy: -449.060 where: short stacking energy: -182.796 Base-Backbone interact. energy: 2.185 local terms energy: -228.495551 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -55.940 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -54.705 Dist. restrs. and SS energy: -133.200 (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: 79 Temperature: 1.300000 Total energy: -744.226762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.226762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.026762 (E_RNA) where: Base-Base interactions energy: -417.003 where: short stacking energy: -169.789 Base-Backbone interact. energy: 0.651 local terms energy: -194.675141 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -681.053161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.053161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.253161 (E_RNA) where: Base-Base interactions energy: -375.250 where: short stacking energy: -148.971 Base-Backbone interact. energy: -0.218 local terms energy: -186.784918 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -29.869 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: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1040.342653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.342653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.142653 (E_RNA) where: Base-Base interactions energy: -624.643 where: short stacking energy: -237.404 Base-Backbone interact. energy: 1.802 local terms energy: -284.301979 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -63.483 flat angles C4'-P-C4' energy: -61.581 flat angles P-C4'-P energy: -43.473 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1024.580138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.580138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.780138 (E_RNA) where: Base-Base interactions energy: -596.149 where: short stacking energy: -251.462 Base-Backbone interact. energy: -0.903 local terms energy: -290.727714 where: bonds (distance) C4'-P energy: -57.115 bonds (distance) P-C4' energy: -64.211 flat angles C4'-P-C4' energy: -59.626 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -73.699 Dist. restrs. and SS energy: -136.800 (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: 80 Temperature: 1.000000 Total energy: -984.673808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.673808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.473808 (E_RNA) where: Base-Base interactions energy: -575.914 where: short stacking energy: -228.238 Base-Backbone interact. energy: -0.775 local terms energy: -274.785071 where: bonds (distance) C4'-P energy: -58.856 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -64.290 Dist. restrs. and SS energy: -133.200 (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: 80 Temperature: 1.050000 Total energy: -934.655691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.655691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.455691 (E_RNA) where: Base-Base interactions energy: -539.049 where: short stacking energy: -231.909 Base-Backbone interact. energy: -1.636 local terms energy: -260.770744 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -68.536 Dist. restrs. and SS energy: -133.200 (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: 80 Temperature: 1.100000 Total energy: -917.634368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.634368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.434368 (E_RNA) where: Base-Base interactions energy: -546.423 where: short stacking energy: -217.194 Base-Backbone interact. energy: -0.008 local terms energy: -238.003212 where: bonds (distance) C4'-P energy: -53.022 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -58.883 Dist. restrs. and SS energy: -133.200 (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: 80 Temperature: 1.150000 Total energy: -849.852714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.852714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.052714 (E_RNA) where: Base-Base interactions energy: -488.702 where: short stacking energy: -194.264 Base-Backbone interact. energy: -2.375 local terms energy: -221.975580 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: -136.800 (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: 80 Temperature: 1.200000 Total energy: -794.096246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.096246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.096246 (E_RNA) where: Base-Base interactions energy: -437.315 where: short stacking energy: -180.968 Base-Backbone interact. energy: 4.054 local terms energy: -225.834760 where: bonds (distance) C4'-P energy: -53.711 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: -135.000 (S_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: 80 Temperature: 1.250000 Total energy: -771.935993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.935993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.935993 (E_RNA) where: Base-Base interactions energy: -429.642 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.664 local terms energy: -206.629437 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: -135.000 (S_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: 80 Temperature: 1.300000 Total energy: -761.125384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.125384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.725384 (E_RNA) where: Base-Base interactions energy: -430.255 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.346 local terms energy: -199.124498 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: -131.400 (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: 80 Temperature: 1.350000 Total energy: -708.547091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.547091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.147091 (E_RNA) where: Base-Base interactions energy: -391.028 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.843 local terms energy: -194.276592 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -29.693 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: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1029.886606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.886606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.086606 (E_RNA) where: Base-Base interactions energy: -623.068 where: short stacking energy: -239.753 Base-Backbone interact. energy: -1.130 local terms energy: -268.887991 where: bonds (distance) C4'-P energy: -50.536 bonds (distance) P-C4' energy: -59.240 flat angles C4'-P-C4' energy: -54.785 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -64.848 Dist. restrs. and SS energy: -136.800 (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: 81 Temperature: 0.950000 Total energy: -1012.915077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.915077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.115077 (E_RNA) where: Base-Base interactions energy: -602.009 where: short stacking energy: -240.686 Base-Backbone interact. energy: -1.578 local terms energy: -272.528296 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -63.420 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -69.907 Dist. restrs. and SS energy: -136.800 (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: 81 Temperature: 1.000000 Total energy: -1005.628499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.628499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.628499 (E_RNA) where: Base-Base interactions energy: -598.926 where: short stacking energy: -238.027 Base-Backbone interact. energy: -0.282 local terms energy: -271.420367 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -62.479 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -68.524 Dist. restrs. and SS energy: -135.000 (S_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: 81 Temperature: 1.050000 Total energy: -928.863464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.863464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.863464 (E_RNA) where: Base-Base interactions energy: -543.441 where: short stacking energy: -220.751 Base-Backbone interact. energy: 0.793 local terms energy: -251.215462 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -62.658 Dist. restrs. and SS energy: -135.000 (S_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: 81 Temperature: 1.100000 Total energy: -929.262326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.262326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.462326 (E_RNA) where: Base-Base interactions energy: -561.598 where: short stacking energy: -238.107 Base-Backbone interact. energy: -0.950 local terms energy: -229.914288 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -36.343 tors. eta vs tors. theta energy: -57.411 Dist. restrs. and SS energy: -136.800 (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: 81 Temperature: 1.150000 Total energy: -914.418785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.418785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.418785 (E_RNA) where: Base-Base interactions energy: -539.171 where: short stacking energy: -215.563 Base-Backbone interact. energy: -0.775 local terms energy: -239.472913 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -46.641 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -55.107 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -800.105966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.105966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.705966 (E_RNA) where: Base-Base interactions energy: -467.672 where: short stacking energy: -184.753 Base-Backbone interact. energy: -1.531 local terms energy: -199.503735 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: -131.400 (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: 81 Temperature: 1.250000 Total energy: -788.510685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.510685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.510685 (E_RNA) where: Base-Base interactions energy: -423.921 where: short stacking energy: -170.753 Base-Backbone interact. energy: -1.557 local terms energy: -228.032593 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: -135.000 (S_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: 81 Temperature: 1.300000 Total energy: -758.440067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.440067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.040067 (E_RNA) where: Base-Base interactions energy: -412.475 where: short stacking energy: -146.897 Base-Backbone interact. energy: 4.115 local terms energy: -218.679132 where: bonds (distance) C4'-P energy: -59.395 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: -131.400 (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: 81 Temperature: 1.350000 Total energy: -729.497224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.497224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.897224 (E_RNA) where: Base-Base interactions energy: -405.272 where: short stacking energy: -162.132 Base-Backbone interact. energy: 2.258 local terms energy: -196.883106 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -26.287 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: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1058.144786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.144786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.344786 (E_RNA) where: Base-Base interactions energy: -643.099 where: short stacking energy: -224.813 Base-Backbone interact. energy: -1.177 local terms energy: -277.068050 where: bonds (distance) C4'-P energy: -62.616 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -63.151 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -63.225 Dist. restrs. and SS energy: -136.800 (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: 82 Temperature: 0.950000 Total energy: -1025.951524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.951524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.151524 (E_RNA) where: Base-Base interactions energy: -618.139 where: short stacking energy: -238.280 Base-Backbone interact. energy: -1.123 local terms energy: -269.889760 where: bonds (distance) C4'-P energy: -55.596 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -60.738 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -61.345 Dist. restrs. and SS energy: -136.800 (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: 82 Temperature: 1.000000 Total energy: -1027.633563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.633563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.633563 (E_RNA) where: Base-Base interactions energy: -614.823 where: short stacking energy: -239.142 Base-Backbone interact. energy: -1.015 local terms energy: -276.795773 where: bonds (distance) C4'-P energy: -60.052 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -56.325 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -70.284 Dist. restrs. and SS energy: -135.000 (S_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: -922.878780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.878780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.078780 (E_RNA) where: Base-Base interactions energy: -522.883 where: short stacking energy: -223.508 Base-Backbone interact. energy: -0.473 local terms energy: -262.723023 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -61.240 Dist. restrs. and SS energy: -136.800 (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: 82 Temperature: 1.100000 Total energy: -935.944549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.944549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.944549 (E_RNA) where: Base-Base interactions energy: -549.363 where: short stacking energy: -218.978 Base-Backbone interact. energy: 0.069 local terms energy: -251.650534 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -54.098 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -60.255 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -898.300951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.300951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.500951 (E_RNA) where: Base-Base interactions energy: -531.497 where: short stacking energy: -213.803 Base-Backbone interact. energy: -0.291 local terms energy: -229.713214 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -58.158 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: -136.800 (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: 82 Temperature: 1.200000 Total energy: -810.969648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.969648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.769648 (E_RNA) where: Base-Base interactions energy: -448.170 where: short stacking energy: -188.984 Base-Backbone interact. energy: -0.814 local terms energy: -228.785397 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -54.329 flat angles C4'-P-C4' energy: -55.362 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: -133.200 (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: 82 Temperature: 1.250000 Total energy: -803.425342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.425342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.425342 (E_RNA) where: Base-Base interactions energy: -473.399 where: short stacking energy: -180.074 Base-Backbone interact. energy: -0.423 local terms energy: -194.603433 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -50.917 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: -135.000 (S_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: 82 Temperature: 1.300000 Total energy: -737.376083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.376083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.376083 (E_RNA) where: Base-Base interactions energy: -410.637 where: short stacking energy: -153.672 Base-Backbone interact. energy: 1.567 local terms energy: -193.306113 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: -135.000 (S_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: 82 Temperature: 1.350000 Total energy: -689.507194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.507194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.107194 (E_RNA) where: Base-Base interactions energy: -383.727 where: short stacking energy: -166.316 Base-Backbone interact. energy: 1.274 local terms energy: -193.654130 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -37.875 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: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1055.163002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.163002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.363002 (E_RNA) where: Base-Base interactions energy: -652.368 where: short stacking energy: -238.289 Base-Backbone interact. energy: -1.467 local terms energy: -264.528135 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -68.611 Dist. restrs. and SS energy: -136.800 (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: 83 Temperature: 0.950000 Total energy: -1036.372652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.372652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.572652 (E_RNA) where: Base-Base interactions energy: -615.045 where: short stacking energy: -248.010 Base-Backbone interact. energy: 1.376 local terms energy: -285.904085 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -54.639 flat angles C4'-P-C4' energy: -63.454 flat angles P-C4'-P energy: -45.570 tors. eta vs tors. theta energy: -68.590 Dist. restrs. and SS energy: -136.800 (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: 83 Temperature: 1.000000 Total energy: -990.684574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.684574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.884574 (E_RNA) where: Base-Base interactions energy: -588.504 where: short stacking energy: -227.010 Base-Backbone interact. energy: 2.566 local terms energy: -267.946120 where: bonds (distance) C4'-P energy: -55.263 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -62.817 Dist. restrs. and SS energy: -136.800 (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: 83 Temperature: 1.050000 Total energy: -963.936058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.936058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.136058 (E_RNA) where: Base-Base interactions energy: -555.165 where: short stacking energy: -221.987 Base-Backbone interact. energy: -0.896 local terms energy: -271.075208 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -60.990 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -67.602 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -920.696369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.696369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.696369 (E_RNA) where: Base-Base interactions energy: -541.994 where: short stacking energy: -215.068 Base-Backbone interact. energy: 1.211 local terms energy: -244.913386 where: bonds (distance) C4'-P energy: -52.928 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -55.807 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -60.382 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -874.768794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.768794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.968794 (E_RNA) where: Base-Base interactions energy: -525.076 where: short stacking energy: -205.881 Base-Backbone interact. energy: -0.757 local terms energy: -212.135251 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -56.322 Dist. restrs. and SS energy: -136.800 (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: 83 Temperature: 1.200000 Total energy: -857.327428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.327428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.927428 (E_RNA) where: Base-Base interactions energy: -503.821 where: short stacking energy: -203.364 Base-Backbone interact. energy: -0.086 local terms energy: -222.020796 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -54.454 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: -131.400 (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: 83 Temperature: 1.250000 Total energy: -756.459153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.459153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.859153 (E_RNA) where: Base-Base interactions energy: -434.686 where: short stacking energy: -166.044 Base-Backbone interact. energy: 0.676 local terms energy: -192.849299 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -36.167 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: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -804.041563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.041563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.641563 (E_RNA) where: Base-Base interactions energy: -439.060 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.554 local terms energy: -233.028312 where: bonds (distance) C4'-P energy: -48.453 bonds (distance) P-C4' energy: -57.123 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: -131.400 (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: 83 Temperature: 1.350000 Total energy: -669.777518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.777518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.377518 (E_RNA) where: Base-Base interactions energy: -368.860 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.878 local terms energy: -177.639804 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -19.981 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: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1051.658518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.658518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.858518 (E_RNA) where: Base-Base interactions energy: -634.366 where: short stacking energy: -246.394 Base-Backbone interact. energy: -1.284 local terms energy: -279.209012 where: bonds (distance) C4'-P energy: -59.037 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: -136.800 (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: 84 Temperature: 0.950000 Total energy: -1046.260196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.260196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.460196 (E_RNA) where: Base-Base interactions energy: -627.986 where: short stacking energy: -247.918 Base-Backbone interact. energy: -1.599 local terms energy: -279.874543 where: bonds (distance) C4'-P energy: -59.662 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -58.876 flat angles P-C4'-P energy: -39.654 tors. eta vs tors. theta energy: -71.871 Dist. restrs. and SS energy: -136.800 (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: 84 Temperature: 1.000000 Total energy: -996.081962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.081962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.281962 (E_RNA) where: Base-Base interactions energy: -599.663 where: short stacking energy: -223.485 Base-Backbone interact. energy: -1.563 local terms energy: -258.056081 where: bonds (distance) C4'-P energy: -52.245 bonds (distance) P-C4' energy: -57.450 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -59.669 Dist. restrs. and SS energy: -136.800 (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: 84 Temperature: 1.050000 Total energy: -956.640007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.640007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.440007 (E_RNA) where: Base-Base interactions energy: -574.801 where: short stacking energy: -232.780 Base-Backbone interact. energy: -0.547 local terms energy: -248.092501 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -63.252 Dist. restrs. and SS energy: -133.200 (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: 84 Temperature: 1.100000 Total energy: -885.926120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.926120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.926120 (E_RNA) where: Base-Base interactions energy: -513.869 where: short stacking energy: -214.643 Base-Backbone interact. energy: 0.415 local terms energy: -237.471702 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -53.136 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: -135.000 (S_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: 84 Temperature: 1.150000 Total energy: -896.089391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.089391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.089391 (E_RNA) where: Base-Base interactions energy: -526.754 where: short stacking energy: -207.170 Base-Backbone interact. energy: -1.675 local terms energy: -232.660425 where: bonds (distance) C4'-P energy: -58.861 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -874.202924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.202924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.802924 (E_RNA) where: Base-Base interactions energy: -504.922 where: short stacking energy: -195.097 Base-Backbone interact. energy: -2.479 local terms energy: -235.401170 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -56.630 Dist. restrs. and SS energy: -131.400 (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: 84 Temperature: 1.250000 Total energy: -778.197596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.197596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.997596 (E_RNA) where: Base-Base interactions energy: -435.853 where: short stacking energy: -168.796 Base-Backbone interact. energy: 0.395 local terms energy: -209.540326 where: bonds (distance) C4'-P energy: -49.205 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: -133.200 (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: 84 Temperature: 1.300000 Total energy: -718.505281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.505281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.505281 (E_RNA) where: Base-Base interactions energy: -402.642 where: short stacking energy: -173.447 Base-Backbone interact. energy: -0.269 local terms energy: -207.594393 where: bonds (distance) C4'-P energy: -44.194 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -39.906 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: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -770.497093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.497093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.297093 (E_RNA) where: Base-Base interactions energy: -447.655 where: short stacking energy: -166.256 Base-Backbone interact. energy: 0.232 local terms energy: -189.874938 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: -133.200 (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: 85 Temperature: 0.900000 Total energy: -1046.615697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.615697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.615697 (E_RNA) where: Base-Base interactions energy: -625.708 where: short stacking energy: -249.731 Base-Backbone interact. energy: 0.692 local terms energy: -286.599752 where: bonds (distance) C4'-P energy: -50.195 bonds (distance) P-C4' energy: -57.712 flat angles C4'-P-C4' energy: -62.602 flat angles P-C4'-P energy: -45.652 tors. eta vs tors. theta energy: -70.439 Dist. restrs. and SS energy: -135.000 (S_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: 85 Temperature: 0.950000 Total energy: -1024.087670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.087670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.287670 (E_RNA) where: Base-Base interactions energy: -612.385 where: short stacking energy: -229.842 Base-Backbone interact. energy: -0.857 local terms energy: -274.044859 where: bonds (distance) C4'-P energy: -56.181 bonds (distance) P-C4' energy: -59.690 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -68.103 Dist. restrs. and SS energy: -136.800 (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: 85 Temperature: 1.000000 Total energy: -1020.227532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.227532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.427532 (E_RNA) where: Base-Base interactions energy: -626.164 where: short stacking energy: -262.435 Base-Backbone interact. energy: 1.484 local terms energy: -258.748278 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -42.661 tors. eta vs tors. theta energy: -71.925 Dist. restrs. and SS energy: -136.800 (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: 85 Temperature: 1.050000 Total energy: -951.048630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.048630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.048630 (E_RNA) where: Base-Base interactions energy: -565.307 where: short stacking energy: -220.788 Base-Backbone interact. energy: -0.887 local terms energy: -249.854842 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -59.210 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -61.053 Dist. restrs. and SS energy: -135.000 (S_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: 85 Temperature: 1.100000 Total energy: -889.205293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.205293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.205293 (E_RNA) where: Base-Base interactions energy: -535.742 where: short stacking energy: -226.787 Base-Backbone interact. energy: -0.324 local terms energy: -218.139328 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -54.132 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -848.513697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.513697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.713697 (E_RNA) where: Base-Base interactions energy: -506.969 where: short stacking energy: -190.907 Base-Backbone interact. energy: -0.856 local terms energy: -203.889130 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -49.708 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: -136.800 (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: 85 Temperature: 1.200000 Total energy: -813.447377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.447377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.047377 (E_RNA) where: Base-Base interactions energy: -466.567 where: short stacking energy: -175.500 Base-Backbone interact. energy: -0.335 local terms energy: -215.145626 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -52.110 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: -131.400 (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: 85 Temperature: 1.250000 Total energy: -782.986429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.986429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.986429 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -179.562 Base-Backbone interact. energy: 0.144 local terms energy: -208.984519 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: -135.000 (S_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: 85 Temperature: 1.300000 Total energy: -716.456387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.456387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.656387 (E_RNA) where: Base-Base interactions energy: -403.119 where: short stacking energy: -156.507 Base-Backbone interact. energy: 1.480 local terms energy: -187.016985 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: -127.800 (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: 85 Temperature: 1.350000 Total energy: -740.986985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.986985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.786985 (E_RNA) where: Base-Base interactions energy: -414.621 where: short stacking energy: -161.492 Base-Backbone interact. energy: -1.416 local terms energy: -191.749742 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: -133.200 (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: 86 Temperature: 0.900000 Total energy: -1041.645227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.645227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.245227 (E_RNA) where: Base-Base interactions energy: -651.483 where: short stacking energy: -240.675 Base-Backbone interact. energy: -2.176 local terms energy: -256.585895 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -60.634 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -60.790 Dist. restrs. and SS energy: -131.400 (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: 86 Temperature: 0.950000 Total energy: -1035.658312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.658312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.858312 (E_RNA) where: Base-Base interactions energy: -624.131 where: short stacking energy: -249.694 Base-Backbone interact. energy: -1.021 local terms energy: -273.706311 where: bonds (distance) C4'-P energy: -56.828 bonds (distance) P-C4' energy: -52.501 flat angles C4'-P-C4' energy: -64.768 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -62.105 Dist. restrs. and SS energy: -136.800 (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: 86 Temperature: 1.000000 Total energy: -986.669928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.669928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.269928 (E_RNA) where: Base-Base interactions energy: -585.216 where: short stacking energy: -242.171 Base-Backbone interact. energy: -0.874 local terms energy: -269.179927 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -58.075 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -66.690 Dist. restrs. and SS energy: -131.400 (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: 86 Temperature: 1.050000 Total energy: -911.761296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.761296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.761296 (E_RNA) where: Base-Base interactions energy: -534.426 where: short stacking energy: -224.409 Base-Backbone interact. energy: -1.505 local terms energy: -240.830617 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -62.187 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -53.480 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -890.654987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.654987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.454987 (E_RNA) where: Base-Base interactions energy: -526.505 where: short stacking energy: -202.729 Base-Backbone interact. energy: -0.165 local terms energy: -230.785710 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -59.340 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: -133.200 (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: 86 Temperature: 1.150000 Total energy: -877.587934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.587934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.387934 (E_RNA) where: Base-Base interactions energy: -509.370 where: short stacking energy: -196.845 Base-Backbone interact. energy: 2.273 local terms energy: -237.290080 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -51.179 flat angles C4'-P-C4' energy: -53.287 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -55.178 Dist. restrs. and SS energy: -133.200 (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: 86 Temperature: 1.200000 Total energy: -800.953007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.953007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.153007 (E_RNA) where: Base-Base interactions energy: -446.021 where: short stacking energy: -182.374 Base-Backbone interact. energy: 2.675 local terms energy: -220.807577 where: bonds (distance) C4'-P energy: -51.020 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: -136.800 (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: 86 Temperature: 1.250000 Total energy: -766.059036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.059036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.859036 (E_RNA) where: Base-Base interactions energy: -419.079 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.269 local terms energy: -213.511008 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: -133.200 (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: 86 Temperature: 1.300000 Total energy: -771.999510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.999510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.999510 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -165.484 Base-Backbone interact. energy: -1.664 local terms energy: -216.119603 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: -135.000 (S_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: 86 Temperature: 1.350000 Total energy: -691.013060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.013060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.413060 (E_RNA) where: Base-Base interactions energy: -394.172 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.088 local terms energy: -176.153011 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -33.582 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: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1039.815563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.815563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.815563 (E_RNA) where: Base-Base interactions energy: -616.761 where: short stacking energy: -241.529 Base-Backbone interact. energy: -0.919 local terms energy: -287.135040 where: bonds (distance) C4'-P energy: -58.383 bonds (distance) P-C4' energy: -58.207 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -43.966 tors. eta vs tors. theta energy: -66.462 Dist. restrs. and SS energy: -135.000 (S_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: 87 Temperature: 0.950000 Total energy: -1017.758759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.758759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.558759 (E_RNA) where: Base-Base interactions energy: -605.974 where: short stacking energy: -250.669 Base-Backbone interact. energy: -0.911 local terms energy: -277.673597 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -54.070 flat angles C4'-P-C4' energy: -57.650 flat angles P-C4'-P energy: -47.800 tors. eta vs tors. theta energy: -67.603 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -984.249740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.249740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.449740 (E_RNA) where: Base-Base interactions energy: -598.444 where: short stacking energy: -231.924 Base-Backbone interact. energy: -2.429 local terms energy: -246.576950 where: bonds (distance) C4'-P energy: -59.683 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -61.265 Dist. restrs. and SS energy: -136.800 (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: 87 Temperature: 1.050000 Total energy: -970.376131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.376131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.176131 (E_RNA) where: Base-Base interactions energy: -581.340 where: short stacking energy: -238.530 Base-Backbone interact. energy: -0.618 local terms energy: -255.218134 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -53.976 flat angles C4'-P-C4' energy: -64.032 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -67.518 Dist. restrs. and SS energy: -133.200 (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: 87 Temperature: 1.100000 Total energy: -883.964719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.964719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.564719 (E_RNA) where: Base-Base interactions energy: -507.861 where: short stacking energy: -195.614 Base-Backbone interact. energy: 1.576 local terms energy: -246.279979 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -54.586 flat angles C4'-P-C4' energy: -62.813 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: -131.400 (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: 87 Temperature: 1.150000 Total energy: -865.075291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.075291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.275291 (E_RNA) where: Base-Base interactions energy: -503.148 where: short stacking energy: -195.158 Base-Backbone interact. energy: 0.032 local terms energy: -225.159487 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: -136.800 (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: 87 Temperature: 1.200000 Total energy: -804.039677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.039677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.039677 (E_RNA) where: Base-Base interactions energy: -456.365 where: short stacking energy: -170.408 Base-Backbone interact. energy: -0.366 local terms energy: -212.308915 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: -135.000 (S_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: 87 Temperature: 1.250000 Total energy: -795.650957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.650957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.850957 (E_RNA) where: Base-Base interactions energy: -451.905 where: short stacking energy: -182.106 Base-Backbone interact. energy: 2.235 local terms energy: -218.180849 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -50.080 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: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -737.869509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.869509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.469509 (E_RNA) where: Base-Base interactions energy: -420.907 where: short stacking energy: -147.834 Base-Backbone interact. energy: -1.072 local terms energy: -184.490359 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: -131.400 (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: 87 Temperature: 1.350000 Total energy: -688.869615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.869615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.469615 (E_RNA) where: Base-Base interactions energy: -390.658 where: short stacking energy: -167.886 Base-Backbone interact. energy: 4.026 local terms energy: -179.837610 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -27.688 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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1039.116170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.116170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.116170 (E_RNA) where: Base-Base interactions energy: -611.095 where: short stacking energy: -250.956 Base-Backbone interact. energy: -1.095 local terms energy: -291.925799 where: bonds (distance) C4'-P energy: -53.974 bonds (distance) P-C4' energy: -63.034 flat angles C4'-P-C4' energy: -60.198 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -74.219 Dist. restrs. and SS energy: -135.000 (S_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: 88 Temperature: 0.950000 Total energy: -1003.065592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.065592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.265592 (E_RNA) where: Base-Base interactions energy: -583.558 where: short stacking energy: -243.091 Base-Backbone interact. energy: -0.501 local terms energy: -282.206413 where: bonds (distance) C4'-P energy: -58.387 bonds (distance) P-C4' energy: -57.981 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -79.318 Dist. restrs. and SS energy: -136.800 (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: 88 Temperature: 1.000000 Total energy: -999.597811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.597811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.797811 (E_RNA) where: Base-Base interactions energy: -599.036 where: short stacking energy: -243.248 Base-Backbone interact. energy: -2.100 local terms energy: -261.662276 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -59.924 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -63.805 Dist. restrs. and SS energy: -136.800 (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: 88 Temperature: 1.050000 Total energy: -928.617174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.617174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.417174 (E_RNA) where: Base-Base interactions energy: -535.685 where: short stacking energy: -214.418 Base-Backbone interact. energy: -0.893 local terms energy: -258.838431 where: bonds (distance) C4'-P energy: -56.477 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -58.728 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -57.466 Dist. restrs. and SS energy: -133.200 (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: 88 Temperature: 1.100000 Total energy: -893.199315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.199315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.399315 (E_RNA) where: Base-Base interactions energy: -524.942 where: short stacking energy: -208.118 Base-Backbone interact. energy: -0.707 local terms energy: -230.750481 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -59.270 Dist. restrs. and SS energy: -136.800 (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: 88 Temperature: 1.150000 Total energy: -868.419746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.419746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.219746 (E_RNA) where: Base-Base interactions energy: -510.009 where: short stacking energy: -198.704 Base-Backbone interact. energy: -1.283 local terms energy: -223.928202 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: -133.200 (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: 88 Temperature: 1.200000 Total energy: -845.273813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.273813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.273813 (E_RNA) where: Base-Base interactions energy: -491.293 where: short stacking energy: -190.382 Base-Backbone interact. energy: 0.142 local terms energy: -219.123099 where: bonds (distance) C4'-P energy: -49.117 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: -135.000 (S_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: 88 Temperature: 1.250000 Total energy: -779.512937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.512937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.312937 (E_RNA) where: Base-Base interactions energy: -432.579 where: short stacking energy: -178.334 Base-Backbone interact. energy: 2.090 local terms energy: -215.823756 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: -133.200 (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: 88 Temperature: 1.300000 Total energy: -713.537518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.537518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.137518 (E_RNA) where: Base-Base interactions energy: -388.828 where: short stacking energy: -152.619 Base-Backbone interact. energy: 1.721 local terms energy: -204.030536 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -34.296 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: 88 Temperature: 1.350000 Total energy: -721.066564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.066564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.866564 (E_RNA) where: Base-Base interactions energy: -404.620 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.919 local terms energy: -182.327477 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -39.853 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: -133.200 (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: 89 Temperature: 0.900000 Total energy: -1024.463040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.463040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.463040 (E_RNA) where: Base-Base interactions energy: -618.146 where: short stacking energy: -241.256 Base-Backbone interact. energy: 0.723 local terms energy: -272.039412 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -67.733 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1004.619310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.619310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.419310 (E_RNA) where: Base-Base interactions energy: -604.255 where: short stacking energy: -241.209 Base-Backbone interact. energy: -0.436 local terms energy: -266.728157 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -62.529 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -67.238 Dist. restrs. and SS energy: -133.200 (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: 89 Temperature: 1.000000 Total energy: -993.646196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.646196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.646196 (E_RNA) where: Base-Base interactions energy: -590.019 where: short stacking energy: -236.392 Base-Backbone interact. energy: -1.382 local terms energy: -267.245772 where: bonds (distance) C4'-P energy: -58.638 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -60.371 flat angles P-C4'-P energy: -36.650 tors. eta vs tors. theta energy: -66.556 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -923.219277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.219277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.419277 (E_RNA) where: Base-Base interactions energy: -542.861 where: short stacking energy: -208.235 Base-Backbone interact. energy: -1.212 local terms energy: -242.346419 where: bonds (distance) C4'-P energy: -55.558 bonds (distance) P-C4' energy: -49.973 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: -136.800 (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: 89 Temperature: 1.100000 Total energy: -881.638846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.638846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.838846 (E_RNA) where: Base-Base interactions energy: -519.485 where: short stacking energy: -206.614 Base-Backbone interact. energy: -0.547 local terms energy: -224.806691 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: -136.800 (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: 89 Temperature: 1.150000 Total energy: -850.161186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.161186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.361186 (E_RNA) where: Base-Base interactions energy: -492.053 where: short stacking energy: -196.288 Base-Backbone interact. energy: -1.255 local terms energy: -220.053197 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -37.319 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: -136.800 (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: 89 Temperature: 1.200000 Total energy: -835.864156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.864156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.264156 (E_RNA) where: Base-Base interactions energy: -482.475 where: short stacking energy: -198.266 Base-Backbone interact. energy: -0.105 local terms energy: -223.684374 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -42.156 tors. eta vs tors. theta energy: -48.907 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: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -775.100348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.100348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.300348 (E_RNA) where: Base-Base interactions energy: -424.779 where: short stacking energy: -167.505 Base-Backbone interact. energy: -2.428 local terms energy: -211.093564 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: -136.800 (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: 89 Temperature: 1.300000 Total energy: -717.972057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.972057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.172057 (E_RNA) where: Base-Base interactions energy: -397.240 where: short stacking energy: -173.524 Base-Backbone interact. energy: -0.166 local terms energy: -201.765975 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -40.647 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: 89 Temperature: 1.350000 Total energy: -730.460383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.460383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.260383 (E_RNA) where: Base-Base interactions energy: -416.916 where: short stacking energy: -147.069 Base-Backbone interact. energy: 3.550 local terms energy: -183.893689 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: -133.200 (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: 90 Temperature: 0.900000 Total energy: -1031.524339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.524339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.724339 (E_RNA) where: Base-Base interactions energy: -602.673 where: short stacking energy: -224.133 Base-Backbone interact. energy: -0.503 local terms energy: -291.548117 where: bonds (distance) C4'-P energy: -58.617 bonds (distance) P-C4' energy: -59.287 flat angles C4'-P-C4' energy: -59.633 flat angles P-C4'-P energy: -46.717 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: -136.800 (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: 90 Temperature: 0.950000 Total energy: -987.587612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.587612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.587612 (E_RNA) where: Base-Base interactions energy: -586.325 where: short stacking energy: -224.323 Base-Backbone interact. energy: -2.761 local terms energy: -263.501932 where: bonds (distance) C4'-P energy: -58.816 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -62.364 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1011.790967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.790967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.790967 (E_RNA) where: Base-Base interactions energy: -595.571 where: short stacking energy: -231.561 Base-Backbone interact. energy: -1.334 local terms energy: -279.885349 where: bonds (distance) C4'-P energy: -57.030 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -62.699 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -71.026 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -959.895118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.895118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.895118 (E_RNA) where: Base-Base interactions energy: -562.089 where: short stacking energy: -224.551 Base-Backbone interact. energy: -1.130 local terms energy: -261.676066 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -57.697 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -917.066011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.066011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.666011 (E_RNA) where: Base-Base interactions energy: -528.280 where: short stacking energy: -221.409 Base-Backbone interact. energy: 1.190 local terms energy: -258.576447 where: bonds (distance) C4'-P energy: -49.612 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -61.662 Dist. restrs. and SS energy: -131.400 (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: 90 Temperature: 1.150000 Total energy: -885.207071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.207071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.807071 (E_RNA) where: Base-Base interactions energy: -514.493 where: short stacking energy: -221.793 Base-Backbone interact. energy: -1.262 local terms energy: -238.052263 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -55.369 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -64.482 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -874.662127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.662127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.262127 (E_RNA) where: Base-Base interactions energy: -488.804 where: short stacking energy: -215.861 Base-Backbone interact. energy: 0.179 local terms energy: -254.636407 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -48.615 tors. eta vs tors. theta energy: -54.407 Dist. restrs. and SS energy: -131.400 (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: 90 Temperature: 1.250000 Total energy: -749.657214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.657214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.657214 (E_RNA) where: Base-Base interactions energy: -392.083 where: short stacking energy: -158.372 Base-Backbone interact. energy: 0.978 local terms energy: -223.552445 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -58.069 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: -135.000 (S_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: 90 Temperature: 1.300000 Total energy: -757.007192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.007192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.407192 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -175.462 Base-Backbone interact. energy: -2.249 local terms energy: -208.900381 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -42.086 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: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -692.405621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.405621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.005621 (E_RNA) where: Base-Base interactions energy: -380.304 where: short stacking energy: -150.192 Base-Backbone interact. energy: -1.193 local terms energy: -188.508963 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -39.919 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: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1026.199018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.199018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.199018 (E_RNA) where: Base-Base interactions energy: -625.628 where: short stacking energy: -237.902 Base-Backbone interact. energy: -0.769 local terms energy: -264.802430 where: bonds (distance) C4'-P energy: -55.958 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -62.774 Dist. restrs. and SS energy: -135.000 (S_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: -1008.014800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.014800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.014800 (E_RNA) where: Base-Base interactions energy: -591.511 where: short stacking energy: -226.667 Base-Backbone interact. energy: -0.413 local terms energy: -281.090443 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -64.616 flat angles P-C4'-P energy: -40.824 tors. eta vs tors. theta energy: -67.750 Dist. restrs. and SS energy: -135.000 (S_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: 91 Temperature: 1.000000 Total energy: -981.618659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.618659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.818659 (E_RNA) where: Base-Base interactions energy: -581.095 where: short stacking energy: -226.894 Base-Backbone interact. energy: -1.597 local terms energy: -262.126200 where: bonds (distance) C4'-P energy: -53.375 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -52.523 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -69.819 Dist. restrs. and SS energy: -136.800 (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: 91 Temperature: 1.050000 Total energy: -967.078920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.078920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.078920 (E_RNA) where: Base-Base interactions energy: -572.637 where: short stacking energy: -217.839 Base-Backbone interact. energy: -4.251 local terms energy: -255.191605 where: bonds (distance) C4'-P energy: -51.526 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -62.352 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -53.986 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -898.101544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.101544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.901544 (E_RNA) where: Base-Base interactions energy: -525.133 where: short stacking energy: -221.968 Base-Backbone interact. energy: -1.065 local terms energy: -238.703871 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -892.979091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.979091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.779091 (E_RNA) where: Base-Base interactions energy: -511.709 where: short stacking energy: -210.057 Base-Backbone interact. energy: 1.455 local terms energy: -249.525327 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -54.294 Dist. restrs. and SS energy: -133.200 (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: 91 Temperature: 1.200000 Total energy: -822.399562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.399562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.199562 (E_RNA) where: Base-Base interactions energy: -451.857 where: short stacking energy: -185.820 Base-Backbone interact. energy: -1.300 local terms energy: -236.042432 where: bonds (distance) C4'-P energy: -50.757 bonds (distance) P-C4' energy: -53.136 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -53.271 Dist. restrs. and SS energy: -133.200 (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: 91 Temperature: 1.250000 Total energy: -792.210670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.210670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.010670 (E_RNA) where: Base-Base interactions energy: -451.976 where: short stacking energy: -182.734 Base-Backbone interact. energy: 1.362 local terms energy: -208.397455 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -47.325 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: -133.200 (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: 91 Temperature: 1.300000 Total energy: -783.700897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.700897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.900897 (E_RNA) where: Base-Base interactions energy: -445.974 where: short stacking energy: -175.599 Base-Backbone interact. energy: -1.386 local terms energy: -199.541402 where: bonds (distance) C4'-P energy: -35.463 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: -136.800 (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: 91 Temperature: 1.350000 Total energy: -685.213505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.213505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.013505 (E_RNA) where: Base-Base interactions energy: -407.357 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.702 local terms energy: -152.954107 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -3.587 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: -124.200 (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: 92 Temperature: 0.900000 Total energy: -1047.030158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.030158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.230158 (E_RNA) where: Base-Base interactions energy: -630.141 where: short stacking energy: -227.022 Base-Backbone interact. energy: -2.805 local terms energy: -277.284013 where: bonds (distance) C4'-P energy: -56.121 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -61.927 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -63.510 Dist. restrs. and SS energy: -136.800 (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: 92 Temperature: 0.950000 Total energy: -1008.480601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.480601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.280601 (E_RNA) where: Base-Base interactions energy: -605.167 where: short stacking energy: -251.273 Base-Backbone interact. energy: -0.560 local terms energy: -269.554031 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -57.423 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -71.474 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -981.495367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.495367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.695367 (E_RNA) where: Base-Base interactions energy: -583.966 where: short stacking energy: -230.437 Base-Backbone interact. energy: -0.747 local terms energy: -259.982577 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -54.113 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: -136.800 (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: 92 Temperature: 1.050000 Total energy: -924.762599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.762599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.762599 (E_RNA) where: Base-Base interactions energy: -556.035 where: short stacking energy: -219.376 Base-Backbone interact. energy: -2.358 local terms energy: -231.369999 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -55.084 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -901.630609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.630609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.830609 (E_RNA) where: Base-Base interactions energy: -532.045 where: short stacking energy: -213.519 Base-Backbone interact. energy: 0.533 local terms energy: -233.318998 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -52.944 flat angles P-C4'-P energy: -35.524 tors. eta vs tors. theta energy: -58.251 Dist. restrs. and SS energy: -136.800 (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: 92 Temperature: 1.150000 Total energy: -886.092931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.092931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.092931 (E_RNA) where: Base-Base interactions energy: -505.017 where: short stacking energy: -219.287 Base-Backbone interact. energy: -1.134 local terms energy: -244.942041 where: bonds (distance) C4'-P energy: -52.415 bonds (distance) P-C4' energy: -59.129 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -772.666816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.666816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.066816 (E_RNA) where: Base-Base interactions energy: -425.885 where: short stacking energy: -168.978 Base-Backbone interact. energy: 3.671 local terms energy: -220.852925 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -58.740 flat angles C4'-P-C4' energy: -45.490 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -796.117950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.117950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.317950 (E_RNA) where: Base-Base interactions energy: -440.582 where: short stacking energy: -179.994 Base-Backbone interact. energy: -0.999 local terms energy: -217.737594 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: -136.800 (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: 92 Temperature: 1.300000 Total energy: -734.540719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.540719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.140719 (E_RNA) where: Base-Base interactions energy: -402.146 where: short stacking energy: -159.754 Base-Backbone interact. energy: -1.072 local terms energy: -199.922420 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -53.570 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: -131.400 (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: 92 Temperature: 1.350000 Total energy: -674.434133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.434133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.834133 (E_RNA) where: Base-Base interactions energy: -355.377 where: short stacking energy: -145.104 Base-Backbone interact. energy: -1.134 local terms energy: -197.323409 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -33.960 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: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1028.283411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.283411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.283411 (E_RNA) where: Base-Base interactions energy: -619.691 where: short stacking energy: -234.772 Base-Backbone interact. energy: 1.695 local terms energy: -275.287426 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -61.009 flat angles C4'-P-C4' energy: -60.665 flat angles P-C4'-P energy: -46.420 tors. eta vs tors. theta energy: -57.376 Dist. restrs. and SS energy: -135.000 (S_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: -1028.803728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.803728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.803728 (E_RNA) where: Base-Base interactions energy: -619.641 where: short stacking energy: -262.264 Base-Backbone interact. energy: -0.820 local terms energy: -273.343206 where: bonds (distance) C4'-P energy: -54.286 bonds (distance) P-C4' energy: -52.546 flat angles C4'-P-C4' energy: -59.774 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -72.999 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -970.272937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.272937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.272937 (E_RNA) where: Base-Base interactions energy: -561.146 where: short stacking energy: -230.860 Base-Backbone interact. energy: -3.689 local terms energy: -270.438002 where: bonds (distance) C4'-P energy: -50.151 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -65.188 Dist. restrs. and SS energy: -135.000 (S_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: 93 Temperature: 1.050000 Total energy: -935.760387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.760387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.560387 (E_RNA) where: Base-Base interactions energy: -547.158 where: short stacking energy: -226.407 Base-Backbone interact. energy: 1.083 local terms energy: -256.485612 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -51.902 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -60.713 Dist. restrs. and SS energy: -133.200 (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: 93 Temperature: 1.100000 Total energy: -882.711991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.711991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.911991 (E_RNA) where: Base-Base interactions energy: -505.148 where: short stacking energy: -207.983 Base-Backbone interact. energy: -2.135 local terms energy: -238.629115 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -36.209 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: -136.800 (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: 93 Temperature: 1.150000 Total energy: -866.437032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.437032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.637032 (E_RNA) where: Base-Base interactions energy: -488.039 where: short stacking energy: -199.937 Base-Backbone interact. energy: 1.257 local terms energy: -242.854743 where: bonds (distance) C4'-P energy: -53.667 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -55.017 Dist. restrs. and SS energy: -136.800 (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: 93 Temperature: 1.200000 Total energy: -785.969170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.969170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.769170 (E_RNA) where: Base-Base interactions energy: -453.211 where: short stacking energy: -172.188 Base-Backbone interact. energy: -1.501 local terms energy: -198.057080 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: -133.200 (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: 93 Temperature: 1.250000 Total energy: -806.943663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.943663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.343663 (E_RNA) where: Base-Base interactions energy: -458.456 where: short stacking energy: -185.842 Base-Backbone interact. energy: 3.778 local terms energy: -222.665596 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: -129.600 (S_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: 93 Temperature: 1.300000 Total energy: -776.565673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.565673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.165673 (E_RNA) where: Base-Base interactions energy: -443.921 where: short stacking energy: -165.907 Base-Backbone interact. energy: 0.144 local terms energy: -201.388343 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -46.957 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: -131.400 (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: 93 Temperature: 1.350000 Total energy: -697.383513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.383513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.983513 (E_RNA) where: Base-Base interactions energy: -381.838 where: short stacking energy: -156.702 Base-Backbone interact. energy: -2.073 local terms energy: -191.072812 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -39.673 flat angles P-C4'-P energy: -39.533 tors. eta vs tors. theta energy: -36.821 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: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1036.140298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.140298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.340298 (E_RNA) where: Base-Base interactions energy: -618.291 where: short stacking energy: -227.883 Base-Backbone interact. energy: -1.011 local terms energy: -280.038441 where: bonds (distance) C4'-P energy: -55.182 bonds (distance) P-C4' energy: -62.261 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -60.553 Dist. restrs. and SS energy: -136.800 (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: -1022.722796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.722796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.722796 (E_RNA) where: Base-Base interactions energy: -613.637 where: short stacking energy: -236.725 Base-Backbone interact. energy: 3.540 local terms energy: -277.625447 where: bonds (distance) C4'-P energy: -49.277 bonds (distance) P-C4' energy: -52.840 flat angles C4'-P-C4' energy: -61.401 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -72.735 Dist. restrs. and SS energy: -135.000 (S_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: 94 Temperature: 1.000000 Total energy: -964.376214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.376214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.376214 (E_RNA) where: Base-Base interactions energy: -561.725 where: short stacking energy: -227.565 Base-Backbone interact. energy: 0.020 local terms energy: -267.671479 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -58.554 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -64.975 Dist. restrs. and SS energy: -135.000 (S_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: 94 Temperature: 1.050000 Total energy: -919.921697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.921697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.121697 (E_RNA) where: Base-Base interactions energy: -533.621 where: short stacking energy: -224.793 Base-Backbone interact. energy: 1.416 local terms energy: -250.916243 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -913.774756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.774756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.574756 (E_RNA) where: Base-Base interactions energy: -524.661 where: short stacking energy: -229.046 Base-Backbone interact. energy: -0.341 local terms energy: -255.573460 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -55.619 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -64.138 Dist. restrs. and SS energy: -133.200 (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: 94 Temperature: 1.150000 Total energy: -866.498450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.498450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.298450 (E_RNA) where: Base-Base interactions energy: -513.837 where: short stacking energy: -205.639 Base-Backbone interact. energy: 0.229 local terms energy: -219.690402 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -46.714 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -52.539 Dist. restrs. and SS energy: -133.200 (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: 94 Temperature: 1.200000 Total energy: -833.585955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.585955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.785955 (E_RNA) where: Base-Base interactions energy: -479.800 where: short stacking energy: -199.363 Base-Backbone interact. energy: -0.904 local terms energy: -216.081761 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: -136.800 (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: 94 Temperature: 1.250000 Total energy: -798.947351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.947351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.747351 (E_RNA) where: Base-Base interactions energy: -459.481 where: short stacking energy: -188.512 Base-Backbone interact. energy: -0.344 local terms energy: -205.921935 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: -133.200 (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: 94 Temperature: 1.300000 Total energy: -783.059922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.059922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.859922 (E_RNA) where: Base-Base interactions energy: -452.587 where: short stacking energy: -171.508 Base-Backbone interact. energy: -0.714 local terms energy: -196.558692 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -675.066177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.066177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.266177 (E_RNA) where: Base-Base interactions energy: -380.570 where: short stacking energy: -156.230 Base-Backbone interact. energy: -1.390 local terms energy: -174.305761 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -26.635 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: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1050.602379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.602379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.602379 (E_RNA) where: Base-Base interactions energy: -633.769 where: short stacking energy: -227.109 Base-Backbone interact. energy: -0.132 local terms energy: -281.701160 where: bonds (distance) C4'-P energy: -60.280 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -61.116 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -65.263 Dist. restrs. and SS energy: -135.000 (S_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: -1010.950961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.950961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.150961 (E_RNA) where: Base-Base interactions energy: -594.147 where: short stacking energy: -258.063 Base-Backbone interact. energy: -1.041 local terms energy: -278.962721 where: bonds (distance) C4'-P energy: -54.281 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -72.822 Dist. restrs. and SS energy: -136.800 (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: 95 Temperature: 1.000000 Total energy: -969.399308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.399308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.399308 (E_RNA) where: Base-Base interactions energy: -570.779 where: short stacking energy: -228.601 Base-Backbone interact. energy: -0.599 local terms energy: -263.021706 where: bonds (distance) C4'-P energy: -52.039 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -66.790 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -944.829499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.829499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.029499 (E_RNA) where: Base-Base interactions energy: -556.148 where: short stacking energy: -236.222 Base-Backbone interact. energy: 2.975 local terms energy: -254.856110 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -63.962 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -875.031365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.031365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.031365 (E_RNA) where: Base-Base interactions energy: -496.661 where: short stacking energy: -205.407 Base-Backbone interact. energy: 3.872 local terms energy: -247.242414 where: bonds (distance) C4'-P energy: -52.445 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -832.025974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.025974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.625974 (E_RNA) where: Base-Base interactions energy: -488.238 where: short stacking energy: -207.555 Base-Backbone interact. energy: -1.320 local terms energy: -211.067406 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: -131.400 (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: 95 Temperature: 1.200000 Total energy: -848.376000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.376000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.376000 (E_RNA) where: Base-Base interactions energy: -485.654 where: short stacking energy: -187.416 Base-Backbone interact. energy: 1.416 local terms energy: -229.138226 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: -135.000 (S_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: 95 Temperature: 1.250000 Total energy: -780.992292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.992292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.992292 (E_RNA) where: Base-Base interactions energy: -464.647 where: short stacking energy: -183.679 Base-Backbone interact. energy: 2.228 local terms energy: -183.572973 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -740.138254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.138254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.138254 (E_RNA) where: Base-Base interactions energy: -416.193 where: short stacking energy: -163.941 Base-Backbone interact. energy: 2.092 local terms energy: -191.037682 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -31.813 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -714.898347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.898347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.698347 (E_RNA) where: Base-Base interactions energy: -401.100 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.787 local terms energy: -188.811497 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: -124.200 (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: 96 Temperature: 0.900000 Total energy: -1033.562850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.562850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.362850 (E_RNA) where: Base-Base interactions energy: -638.355 where: short stacking energy: -251.637 Base-Backbone interact. energy: 0.148 local terms energy: -262.155468 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -55.278 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -66.593 Dist. restrs. and SS energy: -133.200 (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: 96 Temperature: 0.950000 Total energy: -1014.767041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.767041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.967041 (E_RNA) where: Base-Base interactions energy: -606.830 where: short stacking energy: -207.636 Base-Backbone interact. energy: -0.628 local terms energy: -270.508479 where: bonds (distance) C4'-P energy: -60.971 bonds (distance) P-C4' energy: -57.461 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -57.544 Dist. restrs. and SS energy: -136.800 (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: 96 Temperature: 1.000000 Total energy: -947.535415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.535415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.735415 (E_RNA) where: Base-Base interactions energy: -580.041 where: short stacking energy: -230.397 Base-Backbone interact. energy: 0.809 local terms energy: -231.503611 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -53.527 Dist. restrs. and SS energy: -136.800 (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: 96 Temperature: 1.050000 Total energy: -932.404071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.404071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.604071 (E_RNA) where: Base-Base interactions energy: -554.551 where: short stacking energy: -231.540 Base-Backbone interact. energy: -1.211 local terms energy: -239.842340 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -57.385 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -56.871 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -882.774120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.774120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.774120 (E_RNA) where: Base-Base interactions energy: -507.424 where: short stacking energy: -211.045 Base-Backbone interact. energy: 0.947 local terms energy: -241.297448 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -39.653 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -842.999024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.999024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.999024 (E_RNA) where: Base-Base interactions energy: -495.375 where: short stacking energy: -178.127 Base-Backbone interact. energy: -1.108 local terms energy: -211.516514 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: -135.000 (S_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: 96 Temperature: 1.200000 Total energy: -815.863236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.863236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.663236 (E_RNA) where: Base-Base interactions energy: -473.428 where: short stacking energy: -187.326 Base-Backbone interact. energy: -0.666 local terms energy: -208.570159 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: -133.200 (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: 96 Temperature: 1.250000 Total energy: -793.233404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.233404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.033404 (E_RNA) where: Base-Base interactions energy: -443.958 where: short stacking energy: -184.144 Base-Backbone interact. energy: -0.333 local terms energy: -215.741776 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: -133.200 (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: 96 Temperature: 1.300000 Total energy: -731.600669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.600669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.600669 (E_RNA) where: Base-Base interactions energy: -394.421 where: short stacking energy: -152.271 Base-Backbone interact. energy: 2.018 local terms energy: -204.197158 where: bonds (distance) C4'-P energy: -45.499 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -41.213 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -666.126076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.126076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.326076 (E_RNA) where: Base-Base interactions energy: -373.557 where: short stacking energy: -148.408 Base-Backbone interact. energy: 0.966 local terms energy: -174.734927 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -25.155 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: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1037.460152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.460152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.660152 (E_RNA) where: Base-Base interactions energy: -621.357 where: short stacking energy: -237.457 Base-Backbone interact. energy: -1.147 local terms energy: -278.156198 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -63.585 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -76.869 Dist. restrs. and SS energy: -136.800 (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: 97 Temperature: 0.950000 Total energy: -1006.451565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.451565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.251565 (E_RNA) where: Base-Base interactions energy: -609.814 where: short stacking energy: -227.709 Base-Backbone interact. energy: 0.238 local terms energy: -263.675152 where: bonds (distance) C4'-P energy: -58.543 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -37.579 tors. eta vs tors. theta energy: -59.045 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -940.895126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.895126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.695126 (E_RNA) where: Base-Base interactions energy: -559.428 where: short stacking energy: -229.905 Base-Backbone interact. energy: 1.917 local terms energy: -250.183365 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -938.817478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.817478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.417478 (E_RNA) where: Base-Base interactions energy: -571.213 where: short stacking energy: -198.986 Base-Backbone interact. energy: -0.802 local terms energy: -235.402683 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -53.186 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: -131.400 (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: 97 Temperature: 1.100000 Total energy: -897.740517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.740517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.940517 (E_RNA) where: Base-Base interactions energy: -513.080 where: short stacking energy: -211.360 Base-Backbone interact. energy: -0.033 local terms energy: -247.827527 where: bonds (distance) C4'-P energy: -61.154 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -53.159 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -53.986 Dist. restrs. and SS energy: -136.800 (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: 97 Temperature: 1.150000 Total energy: -874.829414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.829414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.829414 (E_RNA) where: Base-Base interactions energy: -491.944 where: short stacking energy: -207.417 Base-Backbone interact. energy: -1.323 local terms energy: -246.561946 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: -135.000 (S_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: 97 Temperature: 1.200000 Total energy: -797.522782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.522782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.522782 (E_RNA) where: Base-Base interactions energy: -437.657 where: short stacking energy: -176.369 Base-Backbone interact. energy: -0.207 local terms energy: -224.658124 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -39.133 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: -135.000 (S_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: 97 Temperature: 1.250000 Total energy: -778.554029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.554029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.154029 (E_RNA) where: Base-Base interactions energy: -437.992 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.546 local terms energy: -208.616180 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: -131.400 (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: 97 Temperature: 1.300000 Total energy: -750.252712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.252712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.852712 (E_RNA) where: Base-Base interactions energy: -401.891 where: short stacking energy: -159.366 Base-Backbone interact. energy: -1.596 local terms energy: -215.365325 where: bonds (distance) C4'-P energy: -54.753 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: -131.400 (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: 97 Temperature: 1.350000 Total energy: -688.249476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.249476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.849476 (E_RNA) where: Base-Base interactions energy: -368.113 where: short stacking energy: -147.350 Base-Backbone interact. energy: 1.458 local terms energy: -199.194229 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -22.744 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: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1052.600805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.600805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.600805 (E_RNA) where: Base-Base interactions energy: -636.824 where: short stacking energy: -244.558 Base-Backbone interact. energy: -2.306 local terms energy: -278.470696 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -63.622 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -70.813 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1021.814202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.814202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.014202 (E_RNA) where: Base-Base interactions energy: -623.610 where: short stacking energy: -232.040 Base-Backbone interact. energy: -0.859 local terms energy: -260.545586 where: bonds (distance) C4'-P energy: -51.964 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -71.936 Dist. restrs. and SS energy: -136.800 (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: 98 Temperature: 1.000000 Total energy: -973.176080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.176080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.376080 (E_RNA) where: Base-Base interactions energy: -587.977 where: short stacking energy: -217.671 Base-Backbone interact. energy: -1.406 local terms energy: -246.993020 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -56.500 Dist. restrs. and SS energy: -136.800 (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: 98 Temperature: 1.050000 Total energy: -935.877343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.877343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.877343 (E_RNA) where: Base-Base interactions energy: -563.396 where: short stacking energy: -226.045 Base-Backbone interact. energy: -0.567 local terms energy: -236.914455 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -54.995 flat angles C4'-P-C4' energy: -55.528 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -57.359 Dist. restrs. and SS energy: -135.000 (S_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: 98 Temperature: 1.100000 Total energy: -858.573832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.573832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.373832 (E_RNA) where: Base-Base interactions energy: -489.438 where: short stacking energy: -199.824 Base-Backbone interact. energy: -1.316 local terms energy: -234.619704 where: bonds (distance) C4'-P energy: -49.711 bonds (distance) P-C4' energy: -56.241 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: -133.200 (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: 98 Temperature: 1.150000 Total energy: -836.827034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.827034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.827034 (E_RNA) where: Base-Base interactions energy: -485.896 where: short stacking energy: -195.051 Base-Backbone interact. energy: -0.805 local terms energy: -215.126091 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -804.070346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.070346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.070346 (E_RNA) where: Base-Base interactions energy: -452.931 where: short stacking energy: -196.179 Base-Backbone interact. energy: 1.457 local terms energy: -217.595748 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -49.988 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: -135.000 (S_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: 98 Temperature: 1.250000 Total energy: -796.895504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.895504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.895504 (E_RNA) where: Base-Base interactions energy: -445.313 where: short stacking energy: -165.693 Base-Backbone interact. energy: -2.015 local terms energy: -214.567668 where: bonds (distance) C4'-P energy: -49.129 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -755.827898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.827898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.627898 (E_RNA) where: Base-Base interactions energy: -418.150 where: short stacking energy: -155.584 Base-Backbone interact. energy: -1.296 local terms energy: -203.181479 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -674.734206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.734206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.134206 (E_RNA) where: Base-Base interactions energy: -383.236 where: short stacking energy: -172.502 Base-Backbone interact. energy: 0.851 local terms energy: -171.748708 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -28.623 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: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1050.748959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.748959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.748959 (E_RNA) where: Base-Base interactions energy: -635.463 where: short stacking energy: -242.924 Base-Backbone interact. energy: 0.439 local terms energy: -280.725285 where: bonds (distance) C4'-P energy: -58.767 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -67.257 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1006.781488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.781488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.981488 (E_RNA) where: Base-Base interactions energy: -609.499 where: short stacking energy: -245.933 Base-Backbone interact. energy: -1.099 local terms energy: -259.383415 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -58.610 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -70.662 Dist. restrs. and SS energy: -136.800 (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: 99 Temperature: 1.000000 Total energy: -972.805170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.805170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.005170 (E_RNA) where: Base-Base interactions energy: -568.670 where: short stacking energy: -215.234 Base-Backbone interact. energy: -0.409 local terms energy: -266.925897 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -61.453 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -59.741 Dist. restrs. and SS energy: -136.800 (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: 99 Temperature: 1.050000 Total energy: -955.956189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.956189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.156189 (E_RNA) where: Base-Base interactions energy: -574.605 where: short stacking energy: -227.253 Base-Backbone interact. energy: -0.547 local terms energy: -244.004103 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -56.913 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -55.860 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -867.070547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.070547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.270547 (E_RNA) where: Base-Base interactions energy: -507.957 where: short stacking energy: -196.481 Base-Backbone interact. energy: -1.486 local terms energy: -220.827436 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: -136.800 (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: 99 Temperature: 1.150000 Total energy: -833.617599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.617599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.617599 (E_RNA) where: Base-Base interactions energy: -475.762 where: short stacking energy: -170.054 Base-Backbone interact. energy: -0.632 local terms energy: -222.223130 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -53.385 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -44.885 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -846.313355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.313355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.513355 (E_RNA) where: Base-Base interactions energy: -487.050 where: short stacking energy: -184.279 Base-Backbone interact. energy: -0.764 local terms energy: -221.700128 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -44.898 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: -136.800 (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: 99 Temperature: 1.250000 Total energy: -787.478950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.478950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.478950 (E_RNA) where: Base-Base interactions energy: -443.986 where: short stacking energy: -182.034 Base-Backbone interact. energy: -1.153 local terms energy: -207.340079 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -756.832748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.832748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.832748 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.440 local terms energy: -200.082950 where: bonds (distance) C4'-P energy: -46.822 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: -135.000 (S_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: 99 Temperature: 1.350000 Total energy: -693.816243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.816243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.816243 (E_RNA) where: Base-Base interactions energy: -392.911 where: short stacking energy: -161.028 Base-Backbone interact. energy: 0.369 local terms energy: -184.273992 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -39.832 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -41.109 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: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1053.133055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.133055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.133055 (E_RNA) where: Base-Base interactions energy: -644.844 where: short stacking energy: -239.195 Base-Backbone interact. energy: -1.520 local terms energy: -271.768609 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -58.319 flat angles C4'-P-C4' energy: -66.790 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -66.239 Dist. restrs. and SS energy: -135.000 (S_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: 100 Temperature: 0.950000 Total energy: -1019.984366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.984366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.984366 (E_RNA) where: Base-Base interactions energy: -602.500 where: short stacking energy: -231.608 Base-Backbone interact. energy: -0.540 local terms energy: -281.944370 where: bonds (distance) C4'-P energy: -57.698 bonds (distance) P-C4' energy: -60.906 flat angles C4'-P-C4' energy: -57.832 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -68.117 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1009.712368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.712368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.712368 (E_RNA) where: Base-Base interactions energy: -599.629 where: short stacking energy: -237.654 Base-Backbone interact. energy: 0.146 local terms energy: -275.229911 where: bonds (distance) C4'-P energy: -52.973 bonds (distance) P-C4' energy: -55.854 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -39.468 tors. eta vs tors. theta energy: -65.498 Dist. restrs. and SS energy: -135.000 (S_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: 100 Temperature: 1.050000 Total energy: -941.896733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.896733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.696733 (E_RNA) where: Base-Base interactions energy: -552.033 where: short stacking energy: -220.520 Base-Backbone interact. energy: -0.412 local terms energy: -256.251409 where: bonds (distance) C4'-P energy: -59.397 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -57.581 Dist. restrs. and SS energy: -133.200 (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: 100 Temperature: 1.100000 Total energy: -864.735703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.735703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.335703 (E_RNA) where: Base-Base interactions energy: -511.984 where: short stacking energy: -189.550 Base-Backbone interact. energy: -2.609 local terms energy: -218.742661 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -865.443390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.443390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.043390 (E_RNA) where: Base-Base interactions energy: -527.132 where: short stacking energy: -208.906 Base-Backbone interact. energy: -1.535 local terms energy: -205.375866 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: -131.400 (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: 100 Temperature: 1.200000 Total energy: -835.012335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.012335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.012335 (E_RNA) where: Base-Base interactions energy: -482.700 where: short stacking energy: -180.237 Base-Backbone interact. energy: -0.601 local terms energy: -216.710695 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: -135.000 (S_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: 100 Temperature: 1.250000 Total energy: -804.314973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.314973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.514973 (E_RNA) where: Base-Base interactions energy: -448.353 where: short stacking energy: -180.863 Base-Backbone interact. energy: 0.464 local terms energy: -219.625378 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: -136.800 (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: 100 Temperature: 1.300000 Total energy: -754.229867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.229867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.229867 (E_RNA) where: Base-Base interactions energy: -405.852 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.970 local terms energy: -212.407413 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -688.155515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.155515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.155515 (E_RNA) where: Base-Base interactions energy: -380.029 where: short stacking energy: -153.004 Base-Backbone interact. energy: -0.740 local terms energy: -190.386775 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -29.394 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: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1059.317997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.317997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.517997 (E_RNA) where: Base-Base interactions energy: -646.382 where: short stacking energy: -258.018 Base-Backbone interact. energy: -3.012 local terms energy: -273.124886 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -59.725 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -67.655 Dist. restrs. and SS energy: -136.800 (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: 101 Temperature: 0.950000 Total energy: -1022.142430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.142430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.142430 (E_RNA) where: Base-Base interactions energy: -609.225 where: short stacking energy: -245.196 Base-Backbone interact. energy: -0.688 local terms energy: -277.230168 where: bonds (distance) C4'-P energy: -51.373 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -63.749 flat angles P-C4'-P energy: -43.402 tors. eta vs tors. theta energy: -68.150 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -947.317678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.317678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.317678 (E_RNA) where: Base-Base interactions energy: -563.646 where: short stacking energy: -243.232 Base-Backbone interact. energy: 0.924 local terms energy: -249.595348 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -52.314 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -61.081 Dist. restrs. and SS energy: -135.000 (S_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: 101 Temperature: 1.050000 Total energy: -942.632499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.632499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.832499 (E_RNA) where: Base-Base interactions energy: -569.579 where: short stacking energy: -218.533 Base-Backbone interact. energy: 0.315 local terms energy: -236.568023 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: -136.800 (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: 101 Temperature: 1.100000 Total energy: -870.770355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.770355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.770355 (E_RNA) where: Base-Base interactions energy: -512.798 where: short stacking energy: -196.628 Base-Backbone interact. energy: -1.357 local terms energy: -221.615549 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: -135.000 (S_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: 101 Temperature: 1.150000 Total energy: -876.327321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.327321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.527321 (E_RNA) where: Base-Base interactions energy: -500.654 where: short stacking energy: -196.991 Base-Backbone interact. energy: -0.801 local terms energy: -238.072306 where: bonds (distance) C4'-P energy: -57.361 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -51.065 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: -136.800 (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: 101 Temperature: 1.200000 Total energy: -821.208062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.208062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.408062 (E_RNA) where: Base-Base interactions energy: -467.157 where: short stacking energy: -181.255 Base-Backbone interact. energy: -1.898 local terms energy: -215.353580 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: -136.800 (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: 101 Temperature: 1.250000 Total energy: -783.081896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.081896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.681896 (E_RNA) where: Base-Base interactions energy: -424.585 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.366 local terms energy: -226.731089 where: bonds (distance) C4'-P energy: -57.879 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: -131.400 (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: 101 Temperature: 1.300000 Total energy: -795.721652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.721652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.121652 (E_RNA) where: Base-Base interactions energy: -470.372 where: short stacking energy: -171.456 Base-Backbone interact. energy: -2.121 local terms energy: -193.628286 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -35.146 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: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -741.386472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.386472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.986472 (E_RNA) where: Base-Base interactions energy: -420.615 where: short stacking energy: -169.701 Base-Backbone interact. energy: -1.006 local terms energy: -188.365706 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1049.976979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.976979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.176979 (E_RNA) where: Base-Base interactions energy: -634.446 where: short stacking energy: -239.227 Base-Backbone interact. energy: -0.705 local terms energy: -278.026134 where: bonds (distance) C4'-P energy: -58.284 bonds (distance) P-C4' energy: -57.709 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -70.813 Dist. restrs. and SS energy: -136.800 (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: 102 Temperature: 0.950000 Total energy: -1012.657543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.657543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.657543 (E_RNA) where: Base-Base interactions energy: -599.260 where: short stacking energy: -228.471 Base-Backbone interact. energy: -0.815 local terms energy: -277.582652 where: bonds (distance) C4'-P energy: -58.598 bonds (distance) P-C4' energy: -58.280 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -39.243 tors. eta vs tors. theta energy: -63.494 Dist. restrs. and SS energy: -135.000 (S_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: 102 Temperature: 1.000000 Total energy: -979.496998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.496998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.496998 (E_RNA) where: Base-Base interactions energy: -590.418 where: short stacking energy: -226.984 Base-Backbone interact. energy: -2.915 local terms energy: -251.164315 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -61.599 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -61.490 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -928.005914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.005914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.205914 (E_RNA) where: Base-Base interactions energy: -539.489 where: short stacking energy: -224.836 Base-Backbone interact. energy: -1.653 local terms energy: -250.064451 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -58.963 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -67.594 Dist. restrs. and SS energy: -136.800 (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: 102 Temperature: 1.100000 Total energy: -855.952533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.952533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.952533 (E_RNA) where: Base-Base interactions energy: -477.255 where: short stacking energy: -184.691 Base-Backbone interact. energy: -0.379 local terms energy: -243.318694 where: bonds (distance) C4'-P energy: -54.093 bonds (distance) P-C4' energy: -52.716 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: -135.000 (S_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: 102 Temperature: 1.150000 Total energy: -813.714896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.714896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.714896 (E_RNA) where: Base-Base interactions energy: -449.930 where: short stacking energy: -171.815 Base-Backbone interact. energy: -1.466 local terms energy: -227.319396 where: bonds (distance) C4'-P energy: -60.376 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -823.482117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.482117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.282117 (E_RNA) where: Base-Base interactions energy: -463.563 where: short stacking energy: -175.744 Base-Backbone interact. energy: -0.615 local terms energy: -226.103743 where: bonds (distance) C4'-P energy: -50.692 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: -133.200 (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: 102 Temperature: 1.250000 Total energy: -781.630334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.630334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.230334 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -183.976 Base-Backbone interact. energy: 1.333 local terms energy: -224.375567 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: -131.400 (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: 102 Temperature: 1.300000 Total energy: -752.955958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.955958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.755958 (E_RNA) where: Base-Base interactions energy: -425.428 where: short stacking energy: -183.800 Base-Backbone interact. energy: 1.284 local terms energy: -195.611493 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: -133.200 (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: 102 Temperature: 1.350000 Total energy: -732.818938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.818938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.418938 (E_RNA) where: Base-Base interactions energy: -439.769 where: short stacking energy: -163.271 Base-Backbone interact. energy: 0.511 local terms energy: -162.160761 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1032.264150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.264150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.264150 (E_RNA) where: Base-Base interactions energy: -621.181 where: short stacking energy: -230.725 Base-Backbone interact. energy: -1.500 local terms energy: -274.582878 where: bonds (distance) C4'-P energy: -60.719 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -64.094 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1002.865046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.865046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.865046 (E_RNA) where: Base-Base interactions energy: -606.934 where: short stacking energy: -249.118 Base-Backbone interact. energy: -2.904 local terms energy: -258.026480 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -67.247 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -994.623917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.623917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.423917 (E_RNA) where: Base-Base interactions energy: -595.831 where: short stacking energy: -229.944 Base-Backbone interact. energy: 1.562 local terms energy: -267.154792 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -56.890 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -38.722 tors. eta vs tors. theta energy: -67.669 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -923.472476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.472476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.672476 (E_RNA) where: Base-Base interactions energy: -534.667 where: short stacking energy: -225.336 Base-Backbone interact. energy: -0.597 local terms energy: -251.408763 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -36.329 tors. eta vs tors. theta energy: -64.046 Dist. restrs. and SS energy: -136.800 (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: 103 Temperature: 1.100000 Total energy: -901.247608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.247608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.247608 (E_RNA) where: Base-Base interactions energy: -507.736 where: short stacking energy: -216.334 Base-Backbone interact. energy: -1.881 local terms energy: -256.630805 where: bonds (distance) C4'-P energy: -57.307 bonds (distance) P-C4' energy: -57.863 flat angles C4'-P-C4' energy: -52.479 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -849.536691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.536691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.736691 (E_RNA) where: Base-Base interactions energy: -480.564 where: short stacking energy: -183.819 Base-Backbone interact. energy: -0.902 local terms energy: -231.271478 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -55.696 Dist. restrs. and SS energy: -136.800 (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: 103 Temperature: 1.200000 Total energy: -805.432215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.432215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.832215 (E_RNA) where: Base-Base interactions energy: -437.344 where: short stacking energy: -171.954 Base-Backbone interact. energy: 0.027 local terms energy: -238.515051 where: bonds (distance) C4'-P energy: -50.101 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -34.339 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: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -778.535205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.535205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.335205 (E_RNA) where: Base-Base interactions energy: -445.345 where: short stacking energy: -180.695 Base-Backbone interact. energy: 1.046 local terms energy: -201.036551 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -50.422 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: -133.200 (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: 103 Temperature: 1.300000 Total energy: -759.211493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.211493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.411493 (E_RNA) where: Base-Base interactions energy: -444.348 where: short stacking energy: -185.431 Base-Backbone interact. energy: -0.848 local terms energy: -177.214978 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -39.804 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: -136.800 (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: 103 Temperature: 1.350000 Total energy: -702.480992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.480992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.480992 (E_RNA) where: Base-Base interactions energy: -394.209 where: short stacking energy: -159.700 Base-Backbone interact. energy: 1.849 local terms energy: -175.121152 where: bonds (distance) C4'-P energy: -43.008 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: -135.000 (S_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: 104 Temperature: 0.900000 Total energy: -1045.615332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.615332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.615332 (E_RNA) where: Base-Base interactions energy: -635.870 where: short stacking energy: -231.430 Base-Backbone interact. energy: -2.839 local terms energy: -271.906868 where: bonds (distance) C4'-P energy: -59.939 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -41.377 tors. eta vs tors. theta energy: -67.965 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1006.146581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.146581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.946581 (E_RNA) where: Base-Base interactions energy: -614.834 where: short stacking energy: -243.760 Base-Backbone interact. energy: -1.139 local terms energy: -256.973002 where: bonds (distance) C4'-P energy: -56.990 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -56.973 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -58.369 Dist. restrs. and SS energy: -133.200 (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: 104 Temperature: 1.000000 Total energy: -1005.052731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.052731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.052731 (E_RNA) where: Base-Base interactions energy: -612.528 where: short stacking energy: -233.960 Base-Backbone interact. energy: -0.213 local terms energy: -257.311727 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -39.791 tors. eta vs tors. theta energy: -70.678 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -950.522689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.522689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.722689 (E_RNA) where: Base-Base interactions energy: -579.802 where: short stacking energy: -228.027 Base-Backbone interact. energy: 0.977 local terms energy: -243.897590 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -49.262 flat angles C4'-P-C4' energy: -55.277 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -63.867 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: 6 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -877.628785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.628785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.428785 (E_RNA) where: Base-Base interactions energy: -509.461 where: short stacking energy: -214.134 Base-Backbone interact. energy: -0.883 local terms energy: -234.084913 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: -133.200 (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: 104 Temperature: 1.150000 Total energy: -877.224517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.224517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.224517 (E_RNA) where: Base-Base interactions energy: -496.898 where: short stacking energy: -215.663 Base-Backbone interact. energy: -0.965 local terms energy: -244.361515 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -62.510 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -818.620437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.620437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.620437 (E_RNA) where: Base-Base interactions energy: -459.485 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.176 local terms energy: -223.959970 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: -135.000 (S_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: 104 Temperature: 1.250000 Total energy: -768.220035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.220035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.620035 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -185.863 Base-Backbone interact. energy: -1.456 local terms energy: -210.748897 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -46.055 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -40.564 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -780.566375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.566375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.166375 (E_RNA) where: Base-Base interactions energy: -430.199 where: short stacking energy: -164.396 Base-Backbone interact. energy: 0.583 local terms energy: -219.550029 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: -131.400 (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: 104 Temperature: 1.350000 Total energy: -711.604242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.604242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.804242 (E_RNA) where: Base-Base interactions energy: -399.802 where: short stacking energy: -154.064 Base-Backbone interact. energy: 2.623 local terms energy: -186.625267 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -25.437 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: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1013.860579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.860579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.860579 (E_RNA) where: Base-Base interactions energy: -622.239 where: short stacking energy: -226.555 Base-Backbone interact. energy: -0.471 local terms energy: -256.150806 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -55.924 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1013.485140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.485140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.685140 (E_RNA) where: Base-Base interactions energy: -605.007 where: short stacking energy: -238.916 Base-Backbone interact. energy: -0.356 local terms energy: -271.321886 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -57.649 flat angles P-C4'-P energy: -42.140 tors. eta vs tors. theta energy: -72.766 Dist. restrs. and SS energy: -136.800 (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: 105 Temperature: 1.000000 Total energy: -981.309680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.309680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.309680 (E_RNA) where: Base-Base interactions energy: -592.905 where: short stacking energy: -243.232 Base-Backbone interact. energy: -0.656 local terms energy: -252.749060 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -65.958 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -968.619019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.619019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.219019 (E_RNA) where: Base-Base interactions energy: -572.659 where: short stacking energy: -237.919 Base-Backbone interact. energy: -0.592 local terms energy: -263.968488 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -58.727 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -64.116 Dist. restrs. and SS energy: -131.400 (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: 105 Temperature: 1.100000 Total energy: -911.800607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.800607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.000607 (E_RNA) where: Base-Base interactions energy: -532.778 where: short stacking energy: -216.035 Base-Backbone interact. energy: -0.860 local terms energy: -241.362355 where: bonds (distance) C4'-P energy: -53.141 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -55.323 Dist. restrs. and SS energy: -136.800 (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: 105 Temperature: 1.150000 Total energy: -863.944462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.944462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.944462 (E_RNA) where: Base-Base interactions energy: -528.044 where: short stacking energy: -211.519 Base-Backbone interact. energy: 1.349 local terms energy: -202.248635 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -58.770 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -860.186344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.186344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.986344 (E_RNA) where: Base-Base interactions energy: -505.131 where: short stacking energy: -196.572 Base-Backbone interact. energy: -0.795 local terms energy: -221.059996 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: -133.200 (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: 105 Temperature: 1.250000 Total energy: -829.246809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.246809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.646809 (E_RNA) where: Base-Base interactions energy: -464.418 where: short stacking energy: -201.646 Base-Backbone interact. energy: -0.735 local terms energy: -234.494210 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -58.530 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -53.080 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: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -797.177695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.177695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.177695 (E_RNA) where: Base-Base interactions energy: -445.791 where: short stacking energy: -178.222 Base-Backbone interact. energy: -0.538 local terms energy: -215.848201 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -55.949 Dist. restrs. and SS energy: -135.000 (S_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: 105 Temperature: 1.350000 Total energy: -741.010245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.010245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.610245 (E_RNA) where: Base-Base interactions energy: -416.123 where: short stacking energy: -163.618 Base-Backbone interact. energy: 5.864 local terms energy: -199.350764 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -53.203 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: -131.400 (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: 106 Temperature: 0.900000 Total energy: -1039.230262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.230262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.230262 (E_RNA) where: Base-Base interactions energy: -636.788 where: short stacking energy: -248.049 Base-Backbone interact. energy: -1.686 local terms energy: -265.755604 where: bonds (distance) C4'-P energy: -41.531 bonds (distance) P-C4' energy: -56.176 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -40.576 tors. eta vs tors. theta energy: -71.758 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1034.611042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.611042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.611042 (E_RNA) where: Base-Base interactions energy: -635.545 where: short stacking energy: -242.181 Base-Backbone interact. energy: -0.461 local terms energy: -263.604949 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -60.111 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -68.879 Dist. restrs. and SS energy: -135.000 (S_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: 106 Temperature: 1.000000 Total energy: -967.715449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.715449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.915449 (E_RNA) where: Base-Base interactions energy: -590.195 where: short stacking energy: -232.109 Base-Backbone interact. energy: 0.765 local terms energy: -241.485457 where: bonds (distance) C4'-P energy: -49.236 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -64.056 Dist. restrs. and SS energy: -136.800 (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: 106 Temperature: 1.050000 Total energy: -955.679715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.679715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.879715 (E_RNA) where: Base-Base interactions energy: -574.537 where: short stacking energy: -232.696 Base-Backbone interact. energy: 2.531 local terms energy: -246.873550 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -57.520 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -61.727 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -880.829659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.829659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.829659 (E_RNA) where: Base-Base interactions energy: -497.532 where: short stacking energy: -207.105 Base-Backbone interact. energy: -0.951 local terms energy: -247.345955 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -59.250 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -861.284668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.284668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.484668 (E_RNA) where: Base-Base interactions energy: -502.072 where: short stacking energy: -185.808 Base-Backbone interact. energy: -0.020 local terms energy: -222.392354 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -55.569 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: -136.800 (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: 106 Temperature: 1.200000 Total energy: -820.270621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.270621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.270621 (E_RNA) where: Base-Base interactions energy: -457.214 where: short stacking energy: -190.316 Base-Backbone interact. energy: -1.566 local terms energy: -226.490686 where: bonds (distance) C4'-P energy: -53.038 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -823.632462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.632462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.432462 (E_RNA) where: Base-Base interactions energy: -465.684 where: short stacking energy: -182.576 Base-Backbone interact. energy: -0.669 local terms energy: -224.079616 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: -133.200 (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: 106 Temperature: 1.300000 Total energy: -791.538361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.538361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.738361 (E_RNA) where: Base-Base interactions energy: -428.986 where: short stacking energy: -174.844 Base-Backbone interact. energy: -0.253 local terms energy: -225.499219 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -57.114 Dist. restrs. and SS energy: -136.800 (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: 106 Temperature: 1.350000 Total energy: -726.168438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.168438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.968438 (E_RNA) where: Base-Base interactions energy: -415.088 where: short stacking energy: -167.767 Base-Backbone interact. energy: 3.819 local terms energy: -181.699321 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: -133.200 (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: 107 Temperature: 0.900000 Total energy: -1051.606372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.606372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.606372 (E_RNA) where: Base-Base interactions energy: -643.346 where: short stacking energy: -249.492 Base-Backbone interact. energy: 0.724 local terms energy: -273.984341 where: bonds (distance) C4'-P energy: -52.086 bonds (distance) P-C4' energy: -56.045 flat angles C4'-P-C4' energy: -59.346 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -70.480 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1049.536882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.536882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.736882 (E_RNA) where: Base-Base interactions energy: -640.438 where: short stacking energy: -242.611 Base-Backbone interact. energy: -0.116 local terms energy: -272.181959 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -61.849 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -36.909 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: -136.800 (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: 107 Temperature: 1.000000 Total energy: -980.161568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.161568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.161568 (E_RNA) where: Base-Base interactions energy: -595.308 where: short stacking energy: -235.483 Base-Backbone interact. energy: -1.364 local terms energy: -248.489364 where: bonds (distance) C4'-P energy: -49.644 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -64.637 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -959.432257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.432257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.232257 (E_RNA) where: Base-Base interactions energy: -591.431 where: short stacking energy: -226.332 Base-Backbone interact. energy: 1.138 local terms energy: -235.939782 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -63.513 Dist. restrs. and SS energy: -133.200 (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: 107 Temperature: 1.100000 Total energy: -857.443957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.443957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.643957 (E_RNA) where: Base-Base interactions energy: -497.726 where: short stacking energy: -198.875 Base-Backbone interact. energy: -1.126 local terms energy: -221.792196 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -47.663 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: -136.800 (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: 107 Temperature: 1.150000 Total energy: -872.693377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.693377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.493377 (E_RNA) where: Base-Base interactions energy: -511.449 where: short stacking energy: -203.538 Base-Backbone interact. energy: -0.492 local terms energy: -227.551526 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -55.411 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: -133.200 (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: 107 Temperature: 1.200000 Total energy: -845.934033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.934033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.934033 (E_RNA) where: Base-Base interactions energy: -476.637 where: short stacking energy: -204.625 Base-Backbone interact. energy: 0.405 local terms energy: -234.702122 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -60.537 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -809.212374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.212374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.012374 (E_RNA) where: Base-Base interactions energy: -453.794 where: short stacking energy: -177.984 Base-Backbone interact. energy: -0.500 local terms energy: -221.718385 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: -133.200 (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: 107 Temperature: 1.300000 Total energy: -752.753417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.753417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.953417 (E_RNA) where: Base-Base interactions energy: -414.328 where: short stacking energy: -146.009 Base-Backbone interact. energy: -1.334 local terms energy: -200.291947 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: -136.800 (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: 107 Temperature: 1.350000 Total energy: -716.053069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.053069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.853069 (E_RNA) where: Base-Base interactions energy: -386.446 where: short stacking energy: -148.803 Base-Backbone interact. energy: -1.088 local terms energy: -195.319092 where: bonds (distance) C4'-P energy: -53.608 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: -133.200 (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: -1062.985435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.985435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.985435 (E_RNA) where: Base-Base interactions energy: -650.115 where: short stacking energy: -247.986 Base-Backbone interact. energy: -0.906 local terms energy: -276.963927 where: bonds (distance) C4'-P energy: -52.564 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -66.196 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -64.646 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1030.534590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.534590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.534590 (E_RNA) where: Base-Base interactions energy: -629.325 where: short stacking energy: -239.395 Base-Backbone interact. energy: -1.883 local terms energy: -264.326677 where: bonds (distance) C4'-P energy: -52.154 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -68.341 Dist. restrs. and SS energy: -135.000 (S_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: 108 Temperature: 1.000000 Total energy: -977.238308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.238308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.438308 (E_RNA) where: Base-Base interactions energy: -578.572 where: short stacking energy: -234.176 Base-Backbone interact. energy: 0.857 local terms energy: -262.723173 where: bonds (distance) C4'-P energy: -53.831 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -55.830 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -62.957 Dist. restrs. and SS energy: -136.800 (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: 108 Temperature: 1.050000 Total energy: -966.374514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.374514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.374514 (E_RNA) where: Base-Base interactions energy: -574.679 where: short stacking energy: -219.576 Base-Backbone interact. energy: -0.782 local terms energy: -255.913546 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -47.334 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -40.468 tors. eta vs tors. theta energy: -66.571 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -888.139659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.139659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.139659 (E_RNA) where: Base-Base interactions energy: -526.380 where: short stacking energy: -197.196 Base-Backbone interact. energy: -0.868 local terms energy: -225.891499 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -45.794 Dist. restrs. and SS energy: -135.000 (S_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: -825.433371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.433371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.433371 (E_RNA) where: Base-Base interactions energy: -469.215 where: short stacking energy: -186.228 Base-Backbone interact. energy: -0.201 local terms energy: -221.017262 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -59.635 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -830.189131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.189131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.189131 (E_RNA) where: Base-Base interactions energy: -461.065 where: short stacking energy: -189.872 Base-Backbone interact. energy: 0.268 local terms energy: -234.392634 where: bonds (distance) C4'-P energy: -50.550 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -53.208 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -796.154773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.154773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.954773 (E_RNA) where: Base-Base interactions energy: -449.917 where: short stacking energy: -168.960 Base-Backbone interact. energy: 1.176 local terms energy: -214.213750 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -51.701 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -52.790 Dist. restrs. and SS energy: -133.200 (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: 108 Temperature: 1.300000 Total energy: -789.859030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.859030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.859030 (E_RNA) where: Base-Base interactions energy: -424.524 where: short stacking energy: -165.259 Base-Backbone interact. energy: -1.456 local terms energy: -228.878362 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: -135.000 (S_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: 108 Temperature: 1.350000 Total energy: -713.590044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.590044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.590044 (E_RNA) where: Base-Base interactions energy: -396.121 where: short stacking energy: -164.674 Base-Backbone interact. energy: 1.445 local terms energy: -183.914299 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -36.612 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: -135.000 (S_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: -1052.057380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.057380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.057380 (E_RNA) where: Base-Base interactions energy: -642.186 where: short stacking energy: -254.715 Base-Backbone interact. energy: -0.519 local terms energy: -274.353039 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -57.565 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -73.105 Dist. restrs. and SS energy: -135.000 (S_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: 109 Temperature: 0.950000 Total energy: -1023.587346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.587346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.787346 (E_RNA) where: Base-Base interactions energy: -613.955 where: short stacking energy: -231.504 Base-Backbone interact. energy: -0.856 local terms energy: -271.976622 where: bonds (distance) C4'-P energy: -55.907 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -57.981 flat angles P-C4'-P energy: -46.381 tors. eta vs tors. theta energy: -64.343 Dist. restrs. and SS energy: -136.800 (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: 109 Temperature: 1.000000 Total energy: -974.714532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.714532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.714532 (E_RNA) where: Base-Base interactions energy: -578.726 where: short stacking energy: -229.506 Base-Backbone interact. energy: 0.484 local terms energy: -261.471982 where: bonds (distance) C4'-P energy: -56.204 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -63.394 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -971.387966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.387966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.187966 (E_RNA) where: Base-Base interactions energy: -587.752 where: short stacking energy: -235.069 Base-Backbone interact. energy: 1.333 local terms energy: -251.769535 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -58.388 Dist. restrs. and SS energy: -133.200 (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: 109 Temperature: 1.100000 Total energy: -864.972716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.972716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.772716 (E_RNA) where: Base-Base interactions energy: -516.424 where: short stacking energy: -205.372 Base-Backbone interact. energy: 0.349 local terms energy: -215.698641 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: -133.200 (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: 109 Temperature: 1.150000 Total energy: -828.554772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.554772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.954772 (E_RNA) where: Base-Base interactions energy: -458.904 where: short stacking energy: -202.507 Base-Backbone interact. energy: -0.508 local terms energy: -239.542669 where: bonds (distance) C4'-P energy: -55.626 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -62.127 Dist. restrs. and SS energy: -129.600 (S_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: 109 Temperature: 1.200000 Total energy: -789.645013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.645013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.445013 (E_RNA) where: Base-Base interactions energy: -459.615 where: short stacking energy: -184.365 Base-Backbone interact. energy: 1.055 local terms energy: -197.884699 where: bonds (distance) C4'-P energy: -49.035 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: -133.200 (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: 109 Temperature: 1.250000 Total energy: -790.220022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.220022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.220022 (E_RNA) where: Base-Base interactions energy: -443.291 where: short stacking energy: -180.203 Base-Backbone interact. energy: -1.894 local terms energy: -210.034257 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: -135.000 (S_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: 109 Temperature: 1.300000 Total energy: -785.828369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.828369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.628369 (E_RNA) where: Base-Base interactions energy: -442.029 where: short stacking energy: -177.022 Base-Backbone interact. energy: -1.064 local terms energy: -209.536118 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: -133.200 (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: 109 Temperature: 1.350000 Total energy: -747.575706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.575706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.175706 (E_RNA) where: Base-Base interactions energy: -410.396 where: short stacking energy: -172.886 Base-Backbone interact. energy: -0.909 local terms energy: -204.870560 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: -131.400 (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: 110 Temperature: 0.900000 Total energy: -1045.667916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.667916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.867916 (E_RNA) where: Base-Base interactions energy: -616.373 where: short stacking energy: -235.677 Base-Backbone interact. energy: 0.093 local terms energy: -292.588777 where: bonds (distance) C4'-P energy: -57.790 bonds (distance) P-C4' energy: -61.217 flat angles C4'-P-C4' energy: -62.153 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -71.052 Dist. restrs. and SS energy: -136.800 (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: 110 Temperature: 0.950000 Total energy: -1026.674730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.674730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.474730 (E_RNA) where: Base-Base interactions energy: -607.078 where: short stacking energy: -230.170 Base-Backbone interact. energy: -2.614 local terms energy: -283.783155 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -61.639 flat angles C4'-P-C4' energy: -65.834 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -67.717 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -970.316904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.316904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.516904 (E_RNA) where: Base-Base interactions energy: -587.081 where: short stacking energy: -240.981 Base-Backbone interact. energy: 1.418 local terms energy: -247.854130 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -52.687 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -58.721 Dist. restrs. and SS energy: -136.800 (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: 110 Temperature: 1.050000 Total energy: -983.018957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.018957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.018957 (E_RNA) where: Base-Base interactions energy: -585.634 where: short stacking energy: -233.397 Base-Backbone interact. energy: -1.470 local terms energy: -260.914571 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -55.134 flat angles C4'-P-C4' energy: -62.000 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -65.016 Dist. restrs. and SS energy: -135.000 (S_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: 110 Temperature: 1.100000 Total energy: -847.477084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.477084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.477084 (E_RNA) where: Base-Base interactions energy: -491.662 where: short stacking energy: -202.912 Base-Backbone interact. energy: -0.243 local terms energy: -220.572605 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -49.154 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -858.284712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.284712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.884712 (E_RNA) where: Base-Base interactions energy: -499.737 where: short stacking energy: -205.757 Base-Backbone interact. energy: -0.300 local terms energy: -226.847859 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: -131.400 (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: 110 Temperature: 1.200000 Total energy: -804.704326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.704326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.504326 (E_RNA) where: Base-Base interactions energy: -446.683 where: short stacking energy: -180.119 Base-Backbone interact. energy: -1.427 local terms energy: -223.394025 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: -133.200 (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: 110 Temperature: 1.250000 Total energy: -787.342742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.342742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.342742 (E_RNA) where: Base-Base interactions energy: -449.824 where: short stacking energy: -175.385 Base-Backbone interact. energy: 0.480 local terms energy: -202.998569 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: -135.000 (S_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: 110 Temperature: 1.300000 Total energy: -761.386816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.386816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.386816 (E_RNA) where: Base-Base interactions energy: -444.297 where: short stacking energy: -160.597 Base-Backbone interact. energy: 0.164 local terms energy: -182.253406 where: bonds (distance) C4'-P energy: -39.075 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: -135.000 (S_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: 110 Temperature: 1.350000 Total energy: -723.319808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.319808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.319808 (E_RNA) where: Base-Base interactions energy: -396.251 where: short stacking energy: -151.757 Base-Backbone interact. energy: 1.778 local terms energy: -193.846540 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: -135.000 (S_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: -1041.273129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.273129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.473129 (E_RNA) where: Base-Base interactions energy: -622.309 where: short stacking energy: -249.829 Base-Backbone interact. energy: -1.053 local terms energy: -281.111150 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -61.345 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -39.938 tors. eta vs tors. theta energy: -76.499 Dist. restrs. and SS energy: -136.800 (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: 111 Temperature: 0.950000 Total energy: -988.229485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.229485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.229485 (E_RNA) where: Base-Base interactions energy: -590.627 where: short stacking energy: -229.250 Base-Backbone interact. energy: -0.563 local terms energy: -262.039124 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -60.548 flat angles C4'-P-C4' energy: -52.453 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -57.811 Dist. restrs. and SS energy: -135.000 (S_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: 111 Temperature: 1.000000 Total energy: -984.777427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.777427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.977427 (E_RNA) where: Base-Base interactions energy: -590.977 where: short stacking energy: -234.674 Base-Backbone interact. energy: -0.580 local terms energy: -256.420341 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -57.119 flat angles C4'-P-C4' energy: -50.743 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -65.182 Dist. restrs. and SS energy: -136.800 (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: 111 Temperature: 1.050000 Total energy: -937.012203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.012203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.812203 (E_RNA) where: Base-Base interactions energy: -552.793 where: short stacking energy: -211.717 Base-Backbone interact. energy: -0.379 local terms energy: -250.640371 where: bonds (distance) C4'-P energy: -51.879 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -57.096 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -59.948 Dist. restrs. and SS energy: -133.200 (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: 111 Temperature: 1.100000 Total energy: -857.248493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.248493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.848493 (E_RNA) where: Base-Base interactions energy: -476.625 where: short stacking energy: -219.826 Base-Backbone interact. energy: -2.752 local terms energy: -246.471233 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -61.638 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -55.354 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -862.380374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.380374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.380374 (E_RNA) where: Base-Base interactions energy: -480.991 where: short stacking energy: -199.129 Base-Backbone interact. energy: -1.350 local terms energy: -245.040180 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -54.213 flat angles C4'-P-C4' energy: -57.062 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -54.569 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -843.233150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.233150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.233150 (E_RNA) where: Base-Base interactions energy: -472.966 where: short stacking energy: -187.024 Base-Backbone interact. energy: -0.580 local terms energy: -234.686778 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: -135.000 (S_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: 111 Temperature: 1.250000 Total energy: -834.092546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.092546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.092546 (E_RNA) where: Base-Base interactions energy: -471.960 where: short stacking energy: -205.356 Base-Backbone interact. energy: 1.662 local terms energy: -228.794318 where: bonds (distance) C4'-P energy: -51.009 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -53.369 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: -135.000 (S_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: 111 Temperature: 1.300000 Total energy: -730.835733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.835733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.235733 (E_RNA) where: Base-Base interactions energy: -416.939 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.444 local terms energy: -192.851893 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -46.510 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -37.739 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: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -714.961878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.961878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.961878 (E_RNA) where: Base-Base interactions energy: -396.264 where: short stacking energy: -143.757 Base-Backbone interact. energy: 0.959 local terms energy: -184.656419 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: -135.000 (S_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: -1041.452256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.452256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.052256 (E_RNA) where: Base-Base interactions energy: -611.441 where: short stacking energy: -245.548 Base-Backbone interact. energy: -1.365 local terms energy: -297.246299 where: bonds (distance) C4'-P energy: -57.937 bonds (distance) P-C4' energy: -60.439 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -44.046 tors. eta vs tors. theta energy: -80.296 Dist. restrs. and SS energy: -131.400 (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: 112 Temperature: 0.950000 Total energy: -1001.319437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.319437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.519437 (E_RNA) where: Base-Base interactions energy: -599.592 where: short stacking energy: -228.999 Base-Backbone interact. energy: -1.169 local terms energy: -263.758761 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -44.897 tors. eta vs tors. theta energy: -56.754 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1005.063667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.063667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.263667 (E_RNA) where: Base-Base interactions energy: -617.792 where: short stacking energy: -223.534 Base-Backbone interact. energy: -3.120 local terms energy: -247.351455 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -56.021 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -67.959 Dist. restrs. and SS energy: -136.800 (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: 112 Temperature: 1.050000 Total energy: -947.770409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.770409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.770409 (E_RNA) where: Base-Base interactions energy: -566.155 where: short stacking energy: -213.715 Base-Backbone interact. energy: -1.707 local terms energy: -244.908402 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -52.326 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -56.248 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -856.459955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.459955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.659955 (E_RNA) where: Base-Base interactions energy: -481.607 where: short stacking energy: -203.738 Base-Backbone interact. energy: 3.211 local terms energy: -241.263957 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -36.102 tors. eta vs tors. theta energy: -52.934 Dist. restrs. and SS energy: -136.800 (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: 112 Temperature: 1.150000 Total energy: -845.050587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.050587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.250587 (E_RNA) where: Base-Base interactions energy: -475.739 where: short stacking energy: -184.195 Base-Backbone interact. energy: 1.418 local terms energy: -233.929623 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -52.058 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: -136.800 (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: 112 Temperature: 1.200000 Total energy: -820.672266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.672266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.872266 (E_RNA) where: Base-Base interactions energy: -477.964 where: short stacking energy: -191.541 Base-Backbone interact. energy: -0.859 local terms energy: -205.049510 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -51.270 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: -136.800 (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: 112 Temperature: 1.250000 Total energy: -789.368803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.368803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.968803 (E_RNA) where: Base-Base interactions energy: -448.349 where: short stacking energy: -173.038 Base-Backbone interact. energy: 0.050 local terms energy: -209.669480 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: -131.400 (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: 112 Temperature: 1.300000 Total energy: -749.876727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.876727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.276727 (E_RNA) where: Base-Base interactions energy: -410.968 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.804 local terms energy: -208.505089 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: -129.600 (S_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: 112 Temperature: 1.350000 Total energy: -734.429122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.429122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.229122 (E_RNA) where: Base-Base interactions energy: -409.598 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.860 local terms energy: -190.770489 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: -133.200 (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: 113 Temperature: 0.900000 Total energy: -1026.770543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.770543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.970543 (E_RNA) where: Base-Base interactions energy: -609.989 where: short stacking energy: -236.150 Base-Backbone interact. energy: -1.882 local terms energy: -278.099005 where: bonds (distance) C4'-P energy: -59.393 bonds (distance) P-C4' energy: -53.881 flat angles C4'-P-C4' energy: -62.178 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -65.767 Dist. restrs. and SS energy: -136.800 (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: 113 Temperature: 0.950000 Total energy: -1030.632777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.632777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.832777 (E_RNA) where: Base-Base interactions energy: -634.140 where: short stacking energy: -247.315 Base-Backbone interact. energy: 2.305 local terms energy: -261.997736 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -53.681 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -74.566 Dist. restrs. and SS energy: -136.800 (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: 113 Temperature: 1.000000 Total energy: -979.928418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.928418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.528418 (E_RNA) where: Base-Base interactions energy: -597.996 where: short stacking energy: -235.886 Base-Backbone interact. energy: -0.279 local terms energy: -250.253204 where: bonds (distance) C4'-P energy: -56.013 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -59.640 Dist. restrs. and SS energy: -131.400 (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: 113 Temperature: 1.050000 Total energy: -930.131798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.131798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.931798 (E_RNA) where: Base-Base interactions energy: -532.940 where: short stacking energy: -217.969 Base-Backbone interact. energy: 1.084 local terms energy: -265.075916 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -37.780 tors. eta vs tors. theta energy: -61.122 Dist. restrs. and SS energy: -133.200 (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: 113 Temperature: 1.100000 Total energy: -848.394146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.394146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.394146 (E_RNA) where: Base-Base interactions energy: -484.129 where: short stacking energy: -200.063 Base-Backbone interact. energy: -3.503 local terms energy: -225.762102 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -54.646 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -848.273012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.273012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.073012 (E_RNA) where: Base-Base interactions energy: -480.245 where: short stacking energy: -191.202 Base-Backbone interact. energy: -1.733 local terms energy: -233.095339 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: -133.200 (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: 113 Temperature: 1.200000 Total energy: -810.583539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.583539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.383539 (E_RNA) where: Base-Base interactions energy: -445.655 where: short stacking energy: -200.824 Base-Backbone interact. energy: -0.253 local terms energy: -231.476114 where: bonds (distance) C4'-P energy: -51.606 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -53.557 Dist. restrs. and SS energy: -133.200 (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: 113 Temperature: 1.250000 Total energy: -832.894255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.894255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.094255 (E_RNA) where: Base-Base interactions energy: -500.762 where: short stacking energy: -205.370 Base-Backbone interact. energy: -0.909 local terms energy: -203.423263 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -54.918 Dist. restrs. and SS energy: -127.800 (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: 113 Temperature: 1.300000 Total energy: -759.165827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.165827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.165827 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.145 local terms energy: -195.440248 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: -135.000 (S_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: 113 Temperature: 1.350000 Total energy: -753.900015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.900015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.500015 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -180.268 Base-Backbone interact. energy: 0.855 local terms energy: -186.740446 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: -131.400 (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: 114 Temperature: 0.900000 Total energy: -1044.098546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.098546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.098546 (E_RNA) where: Base-Base interactions energy: -621.383 where: short stacking energy: -248.458 Base-Backbone interact. energy: -0.240 local terms energy: -287.475091 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -56.970 flat angles C4'-P-C4' energy: -62.322 flat angles P-C4'-P energy: -43.109 tors. eta vs tors. theta energy: -79.939 Dist. restrs. and SS energy: -135.000 (S_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: 114 Temperature: 0.950000 Total energy: -1037.263346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.263346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.463346 (E_RNA) where: Base-Base interactions energy: -629.267 where: short stacking energy: -235.618 Base-Backbone interact. energy: 0.109 local terms energy: -271.304782 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -56.008 flat angles C4'-P-C4' energy: -60.481 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -59.215 Dist. restrs. and SS energy: -136.800 (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: 114 Temperature: 1.000000 Total energy: -955.785593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.785593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.985593 (E_RNA) where: Base-Base interactions energy: -574.834 where: short stacking energy: -198.265 Base-Backbone interact. energy: 1.810 local terms energy: -245.962390 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -61.749 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: -136.800 (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: 114 Temperature: 1.050000 Total energy: -947.274422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.274422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.274422 (E_RNA) where: Base-Base interactions energy: -565.394 where: short stacking energy: -226.876 Base-Backbone interact. energy: -1.711 local terms energy: -245.169560 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -56.515 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -885.188595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.188595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.188595 (E_RNA) where: Base-Base interactions energy: -515.858 where: short stacking energy: -204.112 Base-Backbone interact. energy: -1.802 local terms energy: -232.528396 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -57.400 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -855.805295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.805295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.805295 (E_RNA) where: Base-Base interactions energy: -494.649 where: short stacking energy: -201.158 Base-Backbone interact. energy: 0.128 local terms energy: -226.284289 where: bonds (distance) C4'-P energy: -55.704 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -62.711 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -807.334853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.334853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.134853 (E_RNA) where: Base-Base interactions energy: -473.633 where: short stacking energy: -183.047 Base-Backbone interact. energy: 3.867 local terms energy: -204.369067 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: -133.200 (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: 114 Temperature: 1.250000 Total energy: -778.075569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.075569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.875569 (E_RNA) where: Base-Base interactions energy: -433.286 where: short stacking energy: -182.096 Base-Backbone interact. energy: -2.366 local terms energy: -209.223063 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -44.181 Dist. restrs. and SS energy: -133.200 (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: 114 Temperature: 1.300000 Total energy: -751.976279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.976279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.576279 (E_RNA) where: Base-Base interactions energy: -409.440 where: short stacking energy: -171.509 Base-Backbone interact. energy: 0.412 local terms energy: -211.548644 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: -131.400 (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: 114 Temperature: 1.350000 Total energy: -715.962706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.962706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.962706 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -152.049 Base-Backbone interact. energy: -1.655 local terms energy: -159.288193 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: -135.000 (S_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: 115 Temperature: 0.900000 Total energy: -1031.682308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.682308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.482308 (E_RNA) where: Base-Base interactions energy: -631.923 where: short stacking energy: -239.510 Base-Backbone interact. energy: -0.007 local terms energy: -266.552569 where: bonds (distance) C4'-P energy: -58.884 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -69.889 Dist. restrs. and SS energy: -133.200 (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: 115 Temperature: 0.950000 Total energy: -1014.826709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.826709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.826709 (E_RNA) where: Base-Base interactions energy: -613.039 where: short stacking energy: -231.205 Base-Backbone interact. energy: 1.248 local terms energy: -268.036378 where: bonds (distance) C4'-P energy: -53.952 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -57.169 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -64.095 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -951.138834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.138834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.138834 (E_RNA) where: Base-Base interactions energy: -575.418 where: short stacking energy: -215.110 Base-Backbone interact. energy: 0.257 local terms energy: -240.977618 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -56.252 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -54.708 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -936.522538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.522538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.322538 (E_RNA) where: Base-Base interactions energy: -571.218 where: short stacking energy: -247.177 Base-Backbone interact. energy: 2.702 local terms energy: -234.806501 where: bonds (distance) C4'-P energy: -52.866 bonds (distance) P-C4' energy: -35.658 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -37.593 tors. eta vs tors. theta energy: -59.531 Dist. restrs. and SS energy: -133.200 (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: 115 Temperature: 1.100000 Total energy: -904.124000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.124000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.124000 (E_RNA) where: Base-Base interactions energy: -536.844 where: short stacking energy: -210.004 Base-Backbone interact. energy: -0.691 local terms energy: -231.588591 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -57.289 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -843.734052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.734052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.934052 (E_RNA) where: Base-Base interactions energy: -471.400 where: short stacking energy: -186.116 Base-Backbone interact. energy: -1.108 local terms energy: -234.426155 where: bonds (distance) C4'-P energy: -48.483 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -56.220 Dist. restrs. and SS energy: -136.800 (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: 115 Temperature: 1.200000 Total energy: -872.648850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.648850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.448850 (E_RNA) where: Base-Base interactions energy: -513.266 where: short stacking energy: -211.478 Base-Backbone interact. energy: 0.956 local terms energy: -227.138473 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -54.594 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -54.242 Dist. restrs. and SS energy: -133.200 (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: 115 Temperature: 1.250000 Total energy: -769.943855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.943855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.343855 (E_RNA) where: Base-Base interactions energy: -442.506 where: short stacking energy: -184.737 Base-Backbone interact. energy: -1.251 local terms energy: -196.587517 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -45.535 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -786.813904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.813904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.613904 (E_RNA) where: Base-Base interactions energy: -440.939 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.468 local terms energy: -212.206680 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: -133.200 (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: 115 Temperature: 1.350000 Total energy: -737.275290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.275290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.875290 (E_RNA) where: Base-Base interactions energy: -398.496 where: short stacking energy: -149.989 Base-Backbone interact. energy: 0.179 local terms energy: -207.558050 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -51.553 flat angles C4'-P-C4' energy: -40.543 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1045.459268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.459268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.659268 (E_RNA) where: Base-Base interactions energy: -624.992 where: short stacking energy: -228.967 Base-Backbone interact. energy: -1.946 local terms energy: -281.720432 where: bonds (distance) C4'-P energy: -58.000 bonds (distance) P-C4' energy: -58.218 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -39.234 tors. eta vs tors. theta energy: -69.801 Dist. restrs. and SS energy: -136.800 (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: 116 Temperature: 0.950000 Total energy: -1028.336900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.336900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.536900 (E_RNA) where: Base-Base interactions energy: -603.687 where: short stacking energy: -254.830 Base-Backbone interact. energy: 1.754 local terms energy: -289.604010 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -58.038 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -81.014 Dist. restrs. and SS energy: -136.800 (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: 116 Temperature: 1.000000 Total energy: -969.507071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.507071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.707071 (E_RNA) where: Base-Base interactions energy: -574.808 where: short stacking energy: -214.234 Base-Backbone interact. energy: 0.954 local terms energy: -258.853597 where: bonds (distance) C4'-P energy: -55.662 bonds (distance) P-C4' energy: -55.673 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -59.898 Dist. restrs. and SS energy: -136.800 (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: -935.848157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.848157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.648157 (E_RNA) where: Base-Base interactions energy: -552.103 where: short stacking energy: -227.194 Base-Backbone interact. energy: -1.370 local terms energy: -249.174726 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -54.143 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -60.918 Dist. restrs. and SS energy: -133.200 (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: 116 Temperature: 1.100000 Total energy: -929.430866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.430866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.430866 (E_RNA) where: Base-Base interactions energy: -577.128 where: short stacking energy: -223.074 Base-Backbone interact. energy: -0.902 local terms energy: -216.400338 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -55.117 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -841.273067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.273067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.273067 (E_RNA) where: Base-Base interactions energy: -480.839 where: short stacking energy: -198.835 Base-Backbone interact. energy: -3.407 local terms energy: -222.026756 where: bonds (distance) C4'-P energy: -58.441 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: -135.000 (S_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: -827.722047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.722047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.322047 (E_RNA) where: Base-Base interactions energy: -473.893 where: short stacking energy: -207.091 Base-Backbone interact. energy: -0.174 local terms energy: -222.254808 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -53.052 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -757.650776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.650776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.850776 (E_RNA) where: Base-Base interactions energy: -415.422 where: short stacking energy: -173.377 Base-Backbone interact. energy: 0.508 local terms energy: -205.937005 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -776.751004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.751004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.751004 (E_RNA) where: Base-Base interactions energy: -437.882 where: short stacking energy: -167.937 Base-Backbone interact. energy: 0.301 local terms energy: -204.170391 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: -135.000 (S_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: 116 Temperature: 1.350000 Total energy: -724.306709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.306709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.506709 (E_RNA) where: Base-Base interactions energy: -394.630 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.549 local terms energy: -192.327091 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: -136.800 (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: 117 Temperature: 0.900000 Total energy: -1044.642042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.642042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.642042 (E_RNA) where: Base-Base interactions energy: -642.410 where: short stacking energy: -235.028 Base-Backbone interact. energy: 0.574 local terms energy: -267.806229 where: bonds (distance) C4'-P energy: -50.961 bonds (distance) P-C4' energy: -62.194 flat angles C4'-P-C4' energy: -58.715 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -65.241 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1023.706552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.706552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.306552 (E_RNA) where: Base-Base interactions energy: -612.391 where: short stacking energy: -251.301 Base-Backbone interact. energy: -0.356 local terms energy: -279.560157 where: bonds (distance) C4'-P energy: -57.727 bonds (distance) P-C4' energy: -61.364 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -65.275 Dist. restrs. and SS energy: -131.400 (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: 117 Temperature: 1.000000 Total energy: -974.576420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.576420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.376420 (E_RNA) where: Base-Base interactions energy: -589.293 where: short stacking energy: -242.458 Base-Backbone interact. energy: -0.736 local terms energy: -251.346574 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -41.368 tors. eta vs tors. theta energy: -61.869 Dist. restrs. and SS energy: -133.200 (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: 117 Temperature: 1.050000 Total energy: -930.999840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.999840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.999840 (E_RNA) where: Base-Base interactions energy: -564.332 where: short stacking energy: -221.018 Base-Backbone interact. energy: -0.687 local terms energy: -230.980937 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -938.694329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.694329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.494329 (E_RNA) where: Base-Base interactions energy: -566.371 where: short stacking energy: -229.017 Base-Backbone interact. energy: -0.917 local terms energy: -238.206554 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -61.164 Dist. restrs. and SS energy: -133.200 (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: -850.157067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.157067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.157067 (E_RNA) where: Base-Base interactions energy: -470.267 where: short stacking energy: -181.804 Base-Backbone interact. energy: 0.466 local terms energy: -245.355450 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -54.866 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -861.068071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.068071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.068071 (E_RNA) where: Base-Base interactions energy: -494.739 where: short stacking energy: -198.804 Base-Backbone interact. energy: -2.304 local terms energy: -229.025116 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -57.230 Dist. restrs. and SS energy: -135.000 (S_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: 117 Temperature: 1.250000 Total energy: -752.607116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.607116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.207116 (E_RNA) where: Base-Base interactions energy: -432.656 where: short stacking energy: -190.643 Base-Backbone interact. energy: 1.701 local terms energy: -190.252673 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -761.681981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.681981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.481981 (E_RNA) where: Base-Base interactions energy: -426.399 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.085 local terms energy: -201.998602 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -28.521 Dist. restrs. and SS energy: -133.200 (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: 117 Temperature: 1.350000 Total energy: -720.230708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.230708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.830708 (E_RNA) where: Base-Base interactions energy: -396.794 where: short stacking energy: -168.297 Base-Backbone interact. energy: -0.747 local terms energy: -191.289477 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -56.806 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: -131.400 (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: 118 Temperature: 0.900000 Total energy: -1052.406333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.406333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.606333 (E_RNA) where: Base-Base interactions energy: -625.984 where: short stacking energy: -253.340 Base-Backbone interact. energy: -2.577 local terms energy: -287.045569 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -61.401 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -73.876 Dist. restrs. and SS energy: -136.800 (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: 118 Temperature: 0.950000 Total energy: -1027.330237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.330237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.330237 (E_RNA) where: Base-Base interactions energy: -620.319 where: short stacking energy: -232.968 Base-Backbone interact. energy: -2.056 local terms energy: -269.955598 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -49.770 flat angles C4'-P-C4' energy: -64.814 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -63.203 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -967.633225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.633225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.833225 (E_RNA) where: Base-Base interactions energy: -574.622 where: short stacking energy: -221.870 Base-Backbone interact. energy: -1.020 local terms energy: -264.190508 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -56.859 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -68.204 Dist. restrs. and SS energy: -127.800 (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: 118 Temperature: 1.050000 Total energy: -934.805849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.805849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.805849 (E_RNA) where: Base-Base interactions energy: -544.505 where: short stacking energy: -215.841 Base-Backbone interact. energy: -0.775 local terms energy: -254.525931 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -48.728 flat angles C4'-P-C4' energy: -54.901 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -65.511 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -913.555087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.555087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.955087 (E_RNA) where: Base-Base interactions energy: -543.062 where: short stacking energy: -209.704 Base-Backbone interact. energy: -1.024 local terms energy: -239.868814 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -50.411 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -60.860 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: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -840.189200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.189200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.189200 (E_RNA) where: Base-Base interactions energy: -513.543 where: short stacking energy: -213.264 Base-Backbone interact. energy: -0.476 local terms energy: -191.170902 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -44.603 Dist. restrs. and SS energy: -135.000 (S_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: 118 Temperature: 1.200000 Total energy: -816.013289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.013289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.013289 (E_RNA) where: Base-Base interactions energy: -471.754 where: short stacking energy: -207.466 Base-Backbone interact. energy: -0.553 local terms energy: -208.706163 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -50.459 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -803.504801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.504801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.304801 (E_RNA) where: Base-Base interactions energy: -451.134 where: short stacking energy: -181.471 Base-Backbone interact. energy: -1.420 local terms energy: -217.750837 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -48.605 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: -133.200 (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: 118 Temperature: 1.300000 Total energy: -758.714653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.714653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.914653 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -168.818 Base-Backbone interact. energy: 0.132 local terms energy: -216.493006 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -35.194 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: -136.800 (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: 118 Temperature: 1.350000 Total energy: -718.242237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.242237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.442237 (E_RNA) where: Base-Base interactions energy: -405.133 where: short stacking energy: -148.967 Base-Backbone interact. energy: 5.354 local terms energy: -181.662832 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: -136.800 (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: 119 Temperature: 0.900000 Total energy: -1055.640747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.640747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.840747 (E_RNA) where: Base-Base interactions energy: -638.062 where: short stacking energy: -263.563 Base-Backbone interact. energy: -1.579 local terms energy: -279.199685 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -60.622 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -77.656 Dist. restrs. and SS energy: -136.800 (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: 119 Temperature: 0.950000 Total energy: -1012.814958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.814958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.014958 (E_RNA) where: Base-Base interactions energy: -603.939 where: short stacking energy: -231.680 Base-Backbone interact. energy: -1.191 local terms energy: -270.884301 where: bonds (distance) C4'-P energy: -62.682 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -59.651 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -69.128 Dist. restrs. and SS energy: -136.800 (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: 119 Temperature: 1.000000 Total energy: -961.869608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.869608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.069608 (E_RNA) where: Base-Base interactions energy: -571.770 where: short stacking energy: -238.658 Base-Backbone interact. energy: -0.455 local terms energy: -252.844243 where: bonds (distance) C4'-P energy: -45.431 bonds (distance) P-C4' energy: -58.051 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -65.737 Dist. restrs. and SS energy: -136.800 (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: 119 Temperature: 1.050000 Total energy: -940.156483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.156483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.956483 (E_RNA) where: Base-Base interactions energy: -575.156 where: short stacking energy: -224.536 Base-Backbone interact. energy: -0.402 local terms energy: -231.399161 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -60.787 Dist. restrs. and SS energy: -133.200 (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: 119 Temperature: 1.100000 Total energy: -913.430307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.430307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.430307 (E_RNA) where: Base-Base interactions energy: -540.532 where: short stacking energy: -214.656 Base-Backbone interact. energy: -0.835 local terms energy: -237.063577 where: bonds (distance) C4'-P energy: -49.130 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -56.331 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -840.871653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.871653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.671653 (E_RNA) where: Base-Base interactions energy: -484.848 where: short stacking energy: -196.112 Base-Backbone interact. energy: -0.476 local terms energy: -222.347651 where: bonds (distance) C4'-P energy: -52.343 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: -133.200 (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: 119 Temperature: 1.200000 Total energy: -819.311035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.311035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.111035 (E_RNA) where: Base-Base interactions energy: -470.604 where: short stacking energy: -182.992 Base-Backbone interact. energy: -0.895 local terms energy: -214.612319 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: -133.200 (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: 119 Temperature: 1.250000 Total energy: -745.232856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.232856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.632856 (E_RNA) where: Base-Base interactions energy: -406.404 where: short stacking energy: -166.778 Base-Backbone interact. energy: -1.090 local terms energy: -208.139289 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -769.862850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.862850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.662850 (E_RNA) where: Base-Base interactions energy: -424.877 where: short stacking energy: -168.111 Base-Backbone interact. energy: -1.081 local terms energy: -210.705687 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: -133.200 (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: 119 Temperature: 1.350000 Total energy: -767.534803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.534803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.934803 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.338 local terms energy: -203.532274 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1038.827467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.827467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.027467 (E_RNA) where: Base-Base interactions energy: -612.715 where: short stacking energy: -257.054 Base-Backbone interact. energy: -2.719 local terms energy: -286.593873 where: bonds (distance) C4'-P energy: -53.449 bonds (distance) P-C4' energy: -61.575 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -71.943 Dist. restrs. and SS energy: -136.800 (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: 120 Temperature: 0.950000 Total energy: -1023.891130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.891130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.091130 (E_RNA) where: Base-Base interactions energy: -611.902 where: short stacking energy: -251.370 Base-Backbone interact. energy: 0.159 local terms energy: -275.348492 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -62.667 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -69.912 Dist. restrs. and SS energy: -136.800 (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: 120 Temperature: 1.000000 Total energy: -975.044245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.044245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.244245 (E_RNA) where: Base-Base interactions energy: -570.901 where: short stacking energy: -220.128 Base-Backbone interact. energy: 1.338 local terms energy: -268.681757 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -63.538 flat angles C4'-P-C4' energy: -57.945 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -66.227 Dist. restrs. and SS energy: -136.800 (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: 120 Temperature: 1.050000 Total energy: -964.806559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.806559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.806559 (E_RNA) where: Base-Base interactions energy: -578.635 where: short stacking energy: -232.058 Base-Backbone interact. energy: -1.827 local terms energy: -249.345153 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -59.829 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -65.936 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -898.608472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.608472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.608472 (E_RNA) where: Base-Base interactions energy: -532.916 where: short stacking energy: -195.703 Base-Backbone interact. energy: -0.516 local terms energy: -230.175548 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -834.343757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.343757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.343757 (E_RNA) where: Base-Base interactions energy: -465.335 where: short stacking energy: -184.375 Base-Backbone interact. energy: -1.978 local terms energy: -232.030847 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -57.274 flat angles C4'-P-C4' energy: -53.092 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: -135.000 (S_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: 120 Temperature: 1.200000 Total energy: -855.723570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.723570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.923570 (E_RNA) where: Base-Base interactions energy: -494.429 where: short stacking energy: -213.598 Base-Backbone interact. energy: -0.727 local terms energy: -223.767254 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -53.778 Dist. restrs. and SS energy: -136.800 (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: 120 Temperature: 1.250000 Total energy: -796.783936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.783936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.183936 (E_RNA) where: Base-Base interactions energy: -453.955 where: short stacking energy: -173.944 Base-Backbone interact. energy: -0.922 local terms energy: -212.307275 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: -129.600 (S_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: 120 Temperature: 1.300000 Total energy: -788.279948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.279948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.079948 (E_RNA) where: Base-Base interactions energy: -448.458 where: short stacking energy: -158.148 Base-Backbone interact. energy: 0.593 local terms energy: -207.215748 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -37.230 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: -133.200 (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: 120 Temperature: 1.350000 Total energy: -760.466080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.466080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.466080 (E_RNA) where: Base-Base interactions energy: -420.785 where: short stacking energy: -154.665 Base-Backbone interact. energy: -1.067 local terms energy: -212.614692 where: bonds (distance) C4'-P energy: -53.562 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -34.985 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: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1053.736028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.736028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.936028 (E_RNA) where: Base-Base interactions energy: -641.336 where: short stacking energy: -267.260 Base-Backbone interact. energy: -0.780 local terms energy: -274.819913 where: bonds (distance) C4'-P energy: -52.576 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -59.940 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -72.985 Dist. restrs. and SS energy: -136.800 (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: 121 Temperature: 0.950000 Total energy: -1028.512585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.512585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.712585 (E_RNA) where: Base-Base interactions energy: -614.245 where: short stacking energy: -245.024 Base-Backbone interact. energy: -0.844 local terms energy: -276.623733 where: bonds (distance) C4'-P energy: -61.644 bonds (distance) P-C4' energy: -59.549 flat angles C4'-P-C4' energy: -54.909 flat angles P-C4'-P energy: -39.749 tors. eta vs tors. theta energy: -60.773 Dist. restrs. and SS energy: -136.800 (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: 121 Temperature: 1.000000 Total energy: -978.686015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.686015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.886015 (E_RNA) where: Base-Base interactions energy: -585.383 where: short stacking energy: -225.806 Base-Backbone interact. energy: -0.887 local terms energy: -255.616099 where: bonds (distance) C4'-P energy: -52.162 bonds (distance) P-C4' energy: -55.876 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -38.480 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: -136.800 (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: 121 Temperature: 1.050000 Total energy: -948.394960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.394960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.194960 (E_RNA) where: Base-Base interactions energy: -564.060 where: short stacking energy: -221.469 Base-Backbone interact. energy: -0.163 local terms energy: -250.972080 where: bonds (distance) C4'-P energy: -56.966 bonds (distance) P-C4' energy: -52.936 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -70.895 Dist. restrs. and SS energy: -133.200 (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: 121 Temperature: 1.100000 Total energy: -881.861555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.861555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.861555 (E_RNA) where: Base-Base interactions energy: -531.733 where: short stacking energy: -211.298 Base-Backbone interact. energy: -0.328 local terms energy: -214.800641 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: -135.000 (S_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: 121 Temperature: 1.150000 Total energy: -865.399547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.399547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.599547 (E_RNA) where: Base-Base interactions energy: -503.295 where: short stacking energy: -224.396 Base-Backbone interact. energy: -0.565 local terms energy: -224.739025 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -53.167 Dist. restrs. and SS energy: -136.800 (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: -817.928124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.928124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.728124 (E_RNA) where: Base-Base interactions energy: -463.227 where: short stacking energy: -191.172 Base-Backbone interact. energy: -0.436 local terms energy: -221.064951 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -39.690 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: -133.200 (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: 121 Temperature: 1.250000 Total energy: -796.376375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.376375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.176375 (E_RNA) where: Base-Base interactions energy: -461.128 where: short stacking energy: -186.614 Base-Backbone interact. energy: -0.623 local terms energy: -201.425401 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: -133.200 (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: 121 Temperature: 1.300000 Total energy: -740.615869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.615869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.215869 (E_RNA) where: Base-Base interactions energy: -419.101 where: short stacking energy: -162.157 Base-Backbone interact. energy: 0.170 local terms energy: -190.284736 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: -131.400 (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: 121 Temperature: 1.350000 Total energy: -764.975666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.975666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.775666 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -170.426 Base-Backbone interact. energy: 1.236 local terms energy: -202.931267 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: -133.200 (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: 122 Temperature: 0.900000 Total energy: -1058.359344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.359344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.559344 (E_RNA) where: Base-Base interactions energy: -631.500 where: short stacking energy: -259.812 Base-Backbone interact. energy: -2.578 local terms energy: -287.481353 where: bonds (distance) C4'-P energy: -58.873 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -64.454 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -77.645 Dist. restrs. and SS energy: -136.800 (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: 122 Temperature: 0.950000 Total energy: -1023.309445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.309445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.509445 (E_RNA) where: Base-Base interactions energy: -634.113 where: short stacking energy: -243.204 Base-Backbone interact. energy: -0.539 local terms energy: -251.857620 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -51.953 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -68.669 Dist. restrs. and SS energy: -136.800 (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: 122 Temperature: 1.000000 Total energy: -960.681373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.681373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.481373 (E_RNA) where: Base-Base interactions energy: -558.726 where: short stacking energy: -244.710 Base-Backbone interact. energy: -0.753 local terms energy: -268.002465 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -57.153 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -61.455 Dist. restrs. and SS energy: -133.200 (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: 122 Temperature: 1.050000 Total energy: -941.493986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.493986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.693986 (E_RNA) where: Base-Base interactions energy: -563.368 where: short stacking energy: -226.234 Base-Backbone interact. energy: -0.312 local terms energy: -241.013747 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -60.810 Dist. restrs. and SS energy: -136.800 (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: 122 Temperature: 1.100000 Total energy: -914.015788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.015788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.215788 (E_RNA) where: Base-Base interactions energy: -532.507 where: short stacking energy: -234.577 Base-Backbone interact. energy: -1.011 local terms energy: -243.698145 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -60.227 Dist. restrs. and SS energy: -136.800 (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: 122 Temperature: 1.150000 Total energy: -823.388534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.388534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.588534 (E_RNA) where: Base-Base interactions energy: -455.588 where: short stacking energy: -187.706 Base-Backbone interact. energy: -0.603 local terms energy: -230.396685 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -56.272 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: -136.800 (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: 122 Temperature: 1.200000 Total energy: -799.303307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.303307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.503307 (E_RNA) where: Base-Base interactions energy: -464.377 where: short stacking energy: -178.541 Base-Backbone interact. energy: -0.390 local terms energy: -197.736055 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: -136.800 (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: 122 Temperature: 1.250000 Total energy: -793.255958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.255958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.055958 (E_RNA) where: Base-Base interactions energy: -449.291 where: short stacking energy: -173.668 Base-Backbone interact. energy: 2.449 local terms energy: -213.213432 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -48.256 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -41.363 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: -133.200 (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: 122 Temperature: 1.300000 Total energy: -743.798722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.798722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.598722 (E_RNA) where: Base-Base interactions energy: -420.422 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.716 local terms energy: -189.460414 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: -133.200 (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: 122 Temperature: 1.350000 Total energy: -718.628554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.628554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.828554 (E_RNA) where: Base-Base interactions energy: -379.145 where: short stacking energy: -144.805 Base-Backbone interact. energy: -1.121 local terms energy: -201.562144 where: bonds (distance) C4'-P energy: -50.511 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: -136.800 (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: 123 Temperature: 0.900000 Total energy: -1060.174103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.174103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.374103 (E_RNA) where: Base-Base interactions energy: -631.394 where: short stacking energy: -259.997 Base-Backbone interact. energy: -2.187 local terms energy: -289.793658 where: bonds (distance) C4'-P energy: -58.548 bonds (distance) P-C4' energy: -54.860 flat angles C4'-P-C4' energy: -62.203 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -79.399 Dist. restrs. and SS energy: -136.800 (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: 123 Temperature: 0.950000 Total energy: -1009.801359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.801359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.001359 (E_RNA) where: Base-Base interactions energy: -620.703 where: short stacking energy: -236.383 Base-Backbone interact. energy: 2.835 local terms energy: -255.133609 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -54.140 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: -136.800 (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: 123 Temperature: 1.000000 Total energy: -928.706603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.706603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.906603 (E_RNA) where: Base-Base interactions energy: -534.209 where: short stacking energy: -224.741 Base-Backbone interact. energy: -2.356 local terms energy: -255.342034 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -62.072 Dist. restrs. and SS energy: -136.800 (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: 123 Temperature: 1.050000 Total energy: -942.261459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.261459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.261459 (E_RNA) where: Base-Base interactions energy: -564.909 where: short stacking energy: -213.195 Base-Backbone interact. energy: -1.022 local terms energy: -241.330237 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -55.353 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -55.820 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -881.832731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.832731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.432731 (E_RNA) where: Base-Base interactions energy: -500.277 where: short stacking energy: -204.371 Base-Backbone interact. energy: 1.271 local terms energy: -251.427126 where: bonds (distance) C4'-P energy: -54.559 bonds (distance) P-C4' energy: -55.147 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -54.530 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -848.981055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.981055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.981055 (E_RNA) where: Base-Base interactions energy: -476.062 where: short stacking energy: -196.714 Base-Backbone interact. energy: -0.262 local terms energy: -237.656948 where: bonds (distance) C4'-P energy: -57.428 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -56.164 Dist. restrs. and SS energy: -135.000 (S_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: 123 Temperature: 1.200000 Total energy: -778.583381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.583381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.183381 (E_RNA) where: Base-Base interactions energy: -448.504 where: short stacking energy: -168.162 Base-Backbone interact. energy: 5.279 local terms energy: -203.958857 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -50.899 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: -131.400 (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: 123 Temperature: 1.250000 Total energy: -758.590712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.590712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.390712 (E_RNA) where: Base-Base interactions energy: -421.997 where: short stacking energy: -173.734 Base-Backbone interact. energy: -0.424 local terms energy: -202.970160 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: -133.200 (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: 123 Temperature: 1.300000 Total energy: -752.372988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.372988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.572988 (E_RNA) where: Base-Base interactions energy: -421.736 where: short stacking energy: -152.372 Base-Backbone interact. energy: -2.126 local terms energy: -191.711523 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: -136.800 (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: 123 Temperature: 1.350000 Total energy: -727.934193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.934193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.534193 (E_RNA) where: Base-Base interactions energy: -404.991 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.688 local terms energy: -190.855637 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1036.628550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.628550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.828550 (E_RNA) where: Base-Base interactions energy: -630.723 where: short stacking energy: -235.614 Base-Backbone interact. energy: 2.627 local terms energy: -271.732005 where: bonds (distance) C4'-P energy: -62.193 bonds (distance) P-C4' energy: -52.073 flat angles C4'-P-C4' energy: -55.466 flat angles P-C4'-P energy: -37.413 tors. eta vs tors. theta energy: -64.587 Dist. restrs. and SS energy: -136.800 (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: -1036.190610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.190610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.390610 (E_RNA) where: Base-Base interactions energy: -614.953 where: short stacking energy: -259.160 Base-Backbone interact. energy: -0.777 local terms energy: -292.660516 where: bonds (distance) C4'-P energy: -60.775 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -59.422 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -76.217 Dist. restrs. and SS energy: -127.800 (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: 124 Temperature: 1.000000 Total energy: -978.141492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.141492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.341492 (E_RNA) where: Base-Base interactions energy: -605.472 where: short stacking energy: -220.660 Base-Backbone interact. energy: 1.991 local terms energy: -237.860030 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -48.114 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -58.442 Dist. restrs. and SS energy: -136.800 (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: 124 Temperature: 1.050000 Total energy: -927.584959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.584959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.584959 (E_RNA) where: Base-Base interactions energy: -536.473 where: short stacking energy: -231.224 Base-Backbone interact. energy: 2.388 local terms energy: -258.500554 where: bonds (distance) C4'-P energy: -57.696 bonds (distance) P-C4' energy: -60.316 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -57.300 Dist. restrs. and SS energy: -135.000 (S_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: 124 Temperature: 1.100000 Total energy: -896.450858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.450858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.450858 (E_RNA) where: Base-Base interactions energy: -530.036 where: short stacking energy: -229.827 Base-Backbone interact. energy: 2.667 local terms energy: -234.082742 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -41.452 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -61.825 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -850.208928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.208928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.408928 (E_RNA) where: Base-Base interactions energy: -496.339 where: short stacking energy: -190.404 Base-Backbone interact. energy: -1.868 local terms energy: -233.201872 where: bonds (distance) C4'-P energy: -58.750 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -52.283 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -51.357 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: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -803.169668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.169668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.969668 (E_RNA) where: Base-Base interactions energy: -445.670 where: short stacking energy: -188.207 Base-Backbone interact. energy: -0.453 local terms energy: -223.847484 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: -133.200 (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: 124 Temperature: 1.250000 Total energy: -759.811690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.811690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.011690 (E_RNA) where: Base-Base interactions energy: -426.074 where: short stacking energy: -158.027 Base-Backbone interact. energy: 3.247 local terms energy: -200.183883 where: bonds (distance) C4'-P energy: -49.587 bonds (distance) P-C4' energy: -55.824 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: -136.800 (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: 124 Temperature: 1.300000 Total energy: -773.846885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.846885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.646885 (E_RNA) where: Base-Base interactions energy: -445.701 where: short stacking energy: -169.505 Base-Backbone interact. energy: -0.984 local terms energy: -193.962621 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: -133.200 (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: 124 Temperature: 1.350000 Total energy: -731.793781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.793781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.593781 (E_RNA) where: Base-Base interactions energy: -408.974 where: short stacking energy: -160.852 Base-Backbone interact. energy: 5.328 local terms energy: -194.948170 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: -133.200 (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: 125 Temperature: 0.900000 Total energy: -1049.557191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.557191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.357191 (E_RNA) where: Base-Base interactions energy: -645.943 where: short stacking energy: -234.364 Base-Backbone interact. energy: -0.576 local terms energy: -269.837858 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -59.619 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -64.621 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1036.409683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.409683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.409683 (E_RNA) where: Base-Base interactions energy: -600.060 where: short stacking energy: -254.505 Base-Backbone interact. energy: -0.876 local terms energy: -300.473846 where: bonds (distance) C4'-P energy: -52.895 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -67.063 flat angles P-C4'-P energy: -41.134 tors. eta vs tors. theta energy: -80.060 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -976.400470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.400470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.400470 (E_RNA) where: Base-Base interactions energy: -599.116 where: short stacking energy: -228.186 Base-Backbone interact. energy: 0.815 local terms energy: -243.099973 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: -135.000 (S_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: 125 Temperature: 1.050000 Total energy: -927.348192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.348192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.548192 (E_RNA) where: Base-Base interactions energy: -556.819 where: short stacking energy: -215.114 Base-Backbone interact. energy: -0.177 local terms energy: -233.552462 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -53.852 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -872.889197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.889197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.889197 (E_RNA) where: Base-Base interactions energy: -500.530 where: short stacking energy: -225.567 Base-Backbone interact. energy: 0.328 local terms energy: -237.687202 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -55.524 Dist. restrs. and SS energy: -135.000 (S_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: 125 Temperature: 1.150000 Total energy: -864.232459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.232459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.032459 (E_RNA) where: Base-Base interactions energy: -489.273 where: short stacking energy: -199.828 Base-Backbone interact. energy: -0.737 local terms energy: -241.022325 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -56.938 flat angles P-C4'-P energy: -35.151 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: -133.200 (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: 125 Temperature: 1.200000 Total energy: -814.901404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.901404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.501404 (E_RNA) where: Base-Base interactions energy: -464.579 where: short stacking energy: -190.754 Base-Backbone interact. energy: -1.345 local terms energy: -217.577586 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: -131.400 (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: 125 Temperature: 1.250000 Total energy: -775.438255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.438255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.238255 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.338 local terms energy: -201.928111 where: bonds (distance) C4'-P energy: -37.912 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: -133.200 (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: 125 Temperature: 1.300000 Total energy: -722.373134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.373134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.373134 (E_RNA) where: Base-Base interactions energy: -395.732 where: short stacking energy: -144.872 Base-Backbone interact. energy: -1.011 local terms energy: -190.630123 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -23.917 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -720.132171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.132171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.132171 (E_RNA) where: Base-Base interactions energy: -399.631 where: short stacking energy: -150.701 Base-Backbone interact. energy: -2.081 local terms energy: -183.420467 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: -135.000 (S_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: 126 Temperature: 0.900000 Total energy: -1056.116127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.116127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.116127 (E_RNA) where: Base-Base interactions energy: -661.043 where: short stacking energy: -264.045 Base-Backbone interact. energy: 7.834 local terms energy: -267.907445 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -53.177 flat angles C4'-P-C4' energy: -61.566 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -68.644 Dist. restrs. and SS energy: -135.000 (S_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: -1016.730629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.730629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.930629 (E_RNA) where: Base-Base interactions energy: -608.910 where: short stacking energy: -253.236 Base-Backbone interact. energy: -1.244 local terms energy: -269.775890 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -58.955 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -31.171 tors. eta vs tors. theta energy: -73.913 Dist. restrs. and SS energy: -136.800 (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: 126 Temperature: 1.000000 Total energy: -984.284266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.284266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.284266 (E_RNA) where: Base-Base interactions energy: -595.426 where: short stacking energy: -223.950 Base-Backbone interact. energy: -0.742 local terms energy: -253.116561 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -50.803 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -41.590 tors. eta vs tors. theta energy: -61.760 Dist. restrs. and SS energy: -135.000 (S_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: 126 Temperature: 1.050000 Total energy: -945.671679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.671679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.671679 (E_RNA) where: Base-Base interactions energy: -570.776 where: short stacking energy: -219.062 Base-Backbone interact. energy: 0.365 local terms energy: -240.260444 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -56.152 Dist. restrs. and SS energy: -135.000 (S_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: -898.285118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.285118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.485118 (E_RNA) where: Base-Base interactions energy: -519.407 where: short stacking energy: -217.084 Base-Backbone interact. energy: 0.224 local terms energy: -242.302189 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: -136.800 (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: 126 Temperature: 1.150000 Total energy: -843.678731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.678731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.678731 (E_RNA) where: Base-Base interactions energy: -492.885 where: short stacking energy: -193.361 Base-Backbone interact. energy: 0.151 local terms energy: -215.944362 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: -135.000 (S_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: 126 Temperature: 1.200000 Total energy: -780.916284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.916284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.916284 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -163.659 Base-Backbone interact. energy: -1.437 local terms energy: -210.400265 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -48.758 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -37.736 Dist. restrs. and SS energy: -135.000 (S_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: 126 Temperature: 1.250000 Total energy: -791.168968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.168968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.368968 (E_RNA) where: Base-Base interactions energy: -446.215 where: short stacking energy: -182.650 Base-Backbone interact. energy: -1.192 local terms energy: -206.961981 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: -136.800 (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: 126 Temperature: 1.300000 Total energy: -723.203786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.203786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.003786 (E_RNA) where: Base-Base interactions energy: -402.812 where: short stacking energy: -168.374 Base-Backbone interact. energy: -1.950 local terms energy: -194.241704 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: -124.200 (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: 126 Temperature: 1.350000 Total energy: -752.436463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.436463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.836463 (E_RNA) where: Base-Base interactions energy: -422.068 where: short stacking energy: -187.121 Base-Backbone interact. energy: -1.167 local terms energy: -199.602292 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: -129.600 (S_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: 127 Temperature: 0.900000 Total energy: -1052.100269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.100269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.100269 (E_RNA) where: Base-Base interactions energy: -636.486 where: short stacking energy: -248.642 Base-Backbone interact. energy: 0.621 local terms energy: -281.234480 where: bonds (distance) C4'-P energy: -61.454 bonds (distance) P-C4' energy: -57.525 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -67.116 Dist. restrs. and SS energy: -135.000 (S_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: -1028.900089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.900089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.900089 (E_RNA) where: Base-Base interactions energy: -607.616 where: short stacking energy: -254.057 Base-Backbone interact. energy: -0.169 local terms energy: -286.114544 where: bonds (distance) C4'-P energy: -58.226 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -75.879 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -970.860529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.860529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.060529 (E_RNA) where: Base-Base interactions energy: -580.757 where: short stacking energy: -229.747 Base-Backbone interact. energy: -2.294 local terms energy: -251.009736 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -60.016 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -69.649 Dist. restrs. and SS energy: -136.800 (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: 127 Temperature: 1.050000 Total energy: -941.915218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.915218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.915218 (E_RNA) where: Base-Base interactions energy: -545.002 where: short stacking energy: -227.564 Base-Backbone interact. energy: 0.517 local terms energy: -262.429950 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -55.373 flat angles C4'-P-C4' energy: -53.709 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -61.685 Dist. restrs. and SS energy: -135.000 (S_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: 127 Temperature: 1.100000 Total energy: -895.340303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.340303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.540303 (E_RNA) where: Base-Base interactions energy: -519.234 where: short stacking energy: -200.938 Base-Backbone interact. energy: -0.689 local terms energy: -238.617205 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -53.711 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -52.580 Dist. restrs. and SS energy: -136.800 (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: 127 Temperature: 1.150000 Total energy: -823.485415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.485415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.885415 (E_RNA) where: Base-Base interactions energy: -468.271 where: short stacking energy: -199.489 Base-Backbone interact. energy: -2.152 local terms energy: -223.462728 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -46.816 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: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -826.547108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.547108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.347108 (E_RNA) where: Base-Base interactions energy: -454.457 where: short stacking energy: -197.515 Base-Backbone interact. energy: 0.956 local terms energy: -239.846277 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -54.730 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: -133.200 (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: 127 Temperature: 1.250000 Total energy: -770.958107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.958107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.558107 (E_RNA) where: Base-Base interactions energy: -442.216 where: short stacking energy: -164.748 Base-Backbone interact. energy: 0.338 local terms energy: -197.680917 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: -131.400 (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: 127 Temperature: 1.300000 Total energy: -708.353334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.353334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.953334 (E_RNA) where: Base-Base interactions energy: -382.481 where: short stacking energy: -149.531 Base-Backbone interact. energy: -0.739 local terms energy: -193.733592 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: -131.400 (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: 127 Temperature: 1.350000 Total energy: -777.886457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.886457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.086457 (E_RNA) where: Base-Base interactions energy: -434.282 where: short stacking energy: -176.742 Base-Backbone interact. energy: -1.879 local terms energy: -213.924796 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -49.643 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: -127.800 (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: 128 Temperature: 0.900000 Total energy: -1053.904445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.904445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.904445 (E_RNA) where: Base-Base interactions energy: -635.698 where: short stacking energy: -259.180 Base-Backbone interact. energy: -1.900 local terms energy: -281.306117 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -61.189 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -68.927 Dist. restrs. and SS energy: -135.000 (S_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: -1021.108238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.108238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.308238 (E_RNA) where: Base-Base interactions energy: -608.674 where: short stacking energy: -245.590 Base-Backbone interact. energy: -0.449 local terms energy: -275.185269 where: bonds (distance) C4'-P energy: -60.865 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -52.850 flat angles P-C4'-P energy: -42.981 tors. eta vs tors. theta energy: -76.873 Dist. restrs. and SS energy: -136.800 (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: 128 Temperature: 1.000000 Total energy: -958.325513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.325513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.125513 (E_RNA) where: Base-Base interactions energy: -564.308 where: short stacking energy: -221.967 Base-Backbone interact. energy: 2.154 local terms energy: -262.970795 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -61.197 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -954.715354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.715354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.915354 (E_RNA) where: Base-Base interactions energy: -561.362 where: short stacking energy: -219.896 Base-Backbone interact. energy: -0.965 local terms energy: -255.588043 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -60.086 Dist. restrs. and SS energy: -136.800 (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: 128 Temperature: 1.100000 Total energy: -858.693374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.693374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.493374 (E_RNA) where: Base-Base interactions energy: -493.416 where: short stacking energy: -193.542 Base-Backbone interact. energy: 2.684 local terms energy: -234.761531 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -54.919 Dist. restrs. and SS energy: -133.200 (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: 128 Temperature: 1.150000 Total energy: -845.390376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.390376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.990376 (E_RNA) where: Base-Base interactions energy: -474.746 where: short stacking energy: -197.576 Base-Backbone interact. energy: -1.273 local terms energy: -237.970756 where: bonds (distance) C4'-P energy: -52.303 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: -131.400 (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: 128 Temperature: 1.200000 Total energy: -818.634013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.634013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.634013 (E_RNA) where: Base-Base interactions energy: -458.515 where: short stacking energy: -176.523 Base-Backbone interact. energy: 2.850 local terms energy: -227.969143 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -53.038 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: -135.000 (S_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: 128 Temperature: 1.250000 Total energy: -812.418809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.418809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.418809 (E_RNA) where: Base-Base interactions energy: -455.756 where: short stacking energy: -200.865 Base-Backbone interact. energy: -0.388 local terms energy: -221.275245 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -55.961 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -753.229286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.229286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.429286 (E_RNA) where: Base-Base interactions energy: -427.903 where: short stacking energy: -175.881 Base-Backbone interact. energy: 1.195 local terms energy: -198.721162 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -32.494 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: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -695.162495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.162495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.162495 (E_RNA) where: Base-Base interactions energy: -383.533 where: short stacking energy: -147.804 Base-Backbone interact. energy: -0.281 local terms energy: -194.348611 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -27.690 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: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1046.390426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.390426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.590426 (E_RNA) where: Base-Base interactions energy: -636.669 where: short stacking energy: -241.957 Base-Backbone interact. energy: -1.577 local terms energy: -271.343946 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -67.242 Dist. restrs. and SS energy: -136.800 (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: 129 Temperature: 0.950000 Total energy: -1031.037984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.037984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.237984 (E_RNA) where: Base-Base interactions energy: -618.354 where: short stacking energy: -248.915 Base-Backbone interact. energy: -0.537 local terms energy: -275.346949 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -59.204 flat angles C4'-P-C4' energy: -59.422 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -76.345 Dist. restrs. and SS energy: -136.800 (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: 129 Temperature: 1.000000 Total energy: -967.179200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.179200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.379200 (E_RNA) where: Base-Base interactions energy: -578.898 where: short stacking energy: -218.148 Base-Backbone interact. energy: -2.840 local terms energy: -248.640774 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -41.303 tors. eta vs tors. theta energy: -57.708 Dist. restrs. and SS energy: -136.800 (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: 129 Temperature: 1.050000 Total energy: -949.919713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.919713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.119713 (E_RNA) where: Base-Base interactions energy: -590.812 where: short stacking energy: -225.346 Base-Backbone interact. energy: -0.456 local terms energy: -221.851085 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: -136.800 (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: 129 Temperature: 1.100000 Total energy: -869.432563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.432563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.432563 (E_RNA) where: Base-Base interactions energy: -491.134 where: short stacking energy: -201.462 Base-Backbone interact. energy: -0.159 local terms energy: -243.139500 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -859.589164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.589164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.589164 (E_RNA) where: Base-Base interactions energy: -495.923 where: short stacking energy: -198.143 Base-Backbone interact. energy: -0.543 local terms energy: -228.122962 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -54.497 Dist. restrs. and SS energy: -135.000 (S_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: 129 Temperature: 1.200000 Total energy: -813.828755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.828755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.028755 (E_RNA) where: Base-Base interactions energy: -469.817 where: short stacking energy: -189.648 Base-Backbone interact. energy: 0.594 local terms energy: -207.806618 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -49.578 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: -136.800 (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: 129 Temperature: 1.250000 Total energy: -774.632653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.632653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.432653 (E_RNA) where: Base-Base interactions energy: -455.501 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.056 local terms energy: -185.875997 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: -133.200 (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: 129 Temperature: 1.300000 Total energy: -785.964582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.964582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.564582 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.819 local terms energy: -215.880917 where: bonds (distance) C4'-P energy: -55.767 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: -131.400 (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: 129 Temperature: 1.350000 Total energy: -699.011149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.011149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.211149 (E_RNA) where: Base-Base interactions energy: -385.145 where: short stacking energy: -138.265 Base-Backbone interact. energy: -2.626 local terms energy: -183.440241 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: -127.800 (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: -1041.590646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.590646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.590646 (E_RNA) where: Base-Base interactions energy: -622.381 where: short stacking energy: -255.592 Base-Backbone interact. energy: -0.938 local terms energy: -283.271913 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -55.454 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -79.456 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1022.301999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.301999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.301999 (E_RNA) where: Base-Base interactions energy: -621.641 where: short stacking energy: -235.123 Base-Backbone interact. energy: -0.312 local terms energy: -265.348628 where: bonds (distance) C4'-P energy: -58.886 bonds (distance) P-C4' energy: -53.499 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -69.432 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -996.623766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.623766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.823766 (E_RNA) where: Base-Base interactions energy: -604.915 where: short stacking energy: -237.468 Base-Backbone interact. energy: 0.122 local terms energy: -255.030467 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -56.104 flat angles C4'-P-C4' energy: -53.874 flat angles P-C4'-P energy: -35.317 tors. eta vs tors. theta energy: -65.098 Dist. restrs. and SS energy: -136.800 (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: 130 Temperature: 1.050000 Total energy: -939.368139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.368139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.368139 (E_RNA) where: Base-Base interactions energy: -551.242 where: short stacking energy: -218.727 Base-Backbone interact. energy: -3.513 local terms energy: -249.612903 where: bonds (distance) C4'-P energy: -55.054 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -55.412 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -881.483684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.483684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.483684 (E_RNA) where: Base-Base interactions energy: -524.979 where: short stacking energy: -221.149 Base-Backbone interact. energy: -0.535 local terms energy: -220.970459 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -54.670 Dist. restrs. and SS energy: -135.000 (S_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: 130 Temperature: 1.150000 Total energy: -842.724573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.724573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.524573 (E_RNA) where: Base-Base interactions energy: -481.291 where: short stacking energy: -182.098 Base-Backbone interact. energy: -1.839 local terms energy: -226.394192 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -52.894 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: -133.200 (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: 130 Temperature: 1.200000 Total energy: -799.748256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.748256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.948256 (E_RNA) where: Base-Base interactions energy: -447.526 where: short stacking energy: -171.737 Base-Backbone interact. energy: 1.541 local terms energy: -216.963805 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: -136.800 (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: 130 Temperature: 1.250000 Total energy: -800.059781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.059781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.659781 (E_RNA) where: Base-Base interactions energy: -476.319 where: short stacking energy: -201.481 Base-Backbone interact. energy: -0.552 local terms energy: -191.788121 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -53.413 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: -131.400 (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: 130 Temperature: 1.300000 Total energy: -703.038426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.038426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.438426 (E_RNA) where: Base-Base interactions energy: -381.078 where: short stacking energy: -145.382 Base-Backbone interact. energy: -1.957 local terms energy: -199.403547 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -57.678 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -31.470 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: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -745.242075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.242075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.442075 (E_RNA) where: Base-Base interactions energy: -420.273 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.360 local terms energy: -196.809875 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: -127.800 (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: 131 Temperature: 0.900000 Total energy: -1042.935927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.935927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.135927 (E_RNA) where: Base-Base interactions energy: -620.078 where: short stacking energy: -262.657 Base-Backbone interact. energy: -1.084 local terms energy: -284.973537 where: bonds (distance) C4'-P energy: -52.758 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -40.609 tors. eta vs tors. theta energy: -74.105 Dist. restrs. and SS energy: -136.800 (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: 131 Temperature: 0.950000 Total energy: -1039.705976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.705976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.705976 (E_RNA) where: Base-Base interactions energy: -627.076 where: short stacking energy: -237.530 Base-Backbone interact. energy: -0.412 local terms energy: -277.217640 where: bonds (distance) C4'-P energy: -58.061 bonds (distance) P-C4' energy: -58.819 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -39.214 tors. eta vs tors. theta energy: -62.999 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -956.760831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.760831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.560831 (E_RNA) where: Base-Base interactions energy: -575.115 where: short stacking energy: -205.316 Base-Backbone interact. energy: -1.312 local terms energy: -247.134575 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -60.083 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -960.634705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.634705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.634705 (E_RNA) where: Base-Base interactions energy: -578.665 where: short stacking energy: -236.279 Base-Backbone interact. energy: 1.052 local terms energy: -248.021368 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -56.133 flat angles C4'-P-C4' energy: -55.983 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -58.303 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -870.722482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.722482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.522482 (E_RNA) where: Base-Base interactions energy: -519.244 where: short stacking energy: -199.465 Base-Backbone interact. energy: -1.885 local terms energy: -216.392935 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: -133.200 (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: 131 Temperature: 1.150000 Total energy: -856.107500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.107500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.107500 (E_RNA) where: Base-Base interactions energy: -503.689 where: short stacking energy: -190.213 Base-Backbone interact. energy: 0.472 local terms energy: -217.890205 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -52.534 Dist. restrs. and SS energy: -135.000 (S_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: 131 Temperature: 1.200000 Total energy: -827.695571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.695571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.895571 (E_RNA) where: Base-Base interactions energy: -468.723 where: short stacking energy: -188.001 Base-Backbone interact. energy: 0.283 local terms energy: -222.455290 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -61.804 flat angles C4'-P-C4' energy: -47.799 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: -136.800 (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: 131 Temperature: 1.250000 Total energy: -777.186916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.186916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.786916 (E_RNA) where: Base-Base interactions energy: -447.776 where: short stacking energy: -173.573 Base-Backbone interact. energy: -0.230 local terms energy: -197.781657 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -37.487 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: -131.400 (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: 131 Temperature: 1.300000 Total energy: -711.853550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.853550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.853550 (E_RNA) where: Base-Base interactions energy: -389.206 where: short stacking energy: -145.417 Base-Backbone interact. energy: -0.899 local terms energy: -195.748873 where: bonds (distance) C4'-P energy: -44.505 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -50.530 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -735.782178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.782178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.982178 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -157.274 Base-Backbone interact. energy: 1.239 local terms energy: -186.419218 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: -136.800 (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: 132 Temperature: 0.900000 Total energy: -1045.048132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.048132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.048132 (E_RNA) where: Base-Base interactions energy: -624.191 where: short stacking energy: -258.527 Base-Backbone interact. energy: -0.224 local terms energy: -285.633676 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -59.700 flat angles C4'-P-C4' energy: -60.638 flat angles P-C4'-P energy: -42.838 tors. eta vs tors. theta energy: -75.813 Dist. restrs. and SS energy: -135.000 (S_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: 132 Temperature: 0.950000 Total energy: -1021.615202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.615202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.815202 (E_RNA) where: Base-Base interactions energy: -613.420 where: short stacking energy: -228.840 Base-Backbone interact. energy: -1.384 local terms energy: -270.010540 where: bonds (distance) C4'-P energy: -54.160 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -56.899 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -71.221 Dist. restrs. and SS energy: -136.800 (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: 132 Temperature: 1.000000 Total energy: -995.447572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.447572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.447572 (E_RNA) where: Base-Base interactions energy: -591.271 where: short stacking energy: -233.459 Base-Backbone interact. energy: -1.206 local terms energy: -267.970314 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -58.811 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -70.755 Dist. restrs. and SS energy: -135.000 (S_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: 132 Temperature: 1.050000 Total energy: -966.204581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.204581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.204581 (E_RNA) where: Base-Base interactions energy: -575.757 where: short stacking energy: -222.769 Base-Backbone interact. energy: -0.400 local terms energy: -255.047833 where: bonds (distance) C4'-P energy: -50.630 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -64.278 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -896.886637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.886637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.686637 (E_RNA) where: Base-Base interactions energy: -541.500 where: short stacking energy: -222.743 Base-Backbone interact. energy: -2.278 local terms energy: -219.908296 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -54.754 Dist. restrs. and SS energy: -133.200 (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: 132 Temperature: 1.150000 Total energy: -854.875515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.875515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.475515 (E_RNA) where: Base-Base interactions energy: -495.614 where: short stacking energy: -204.236 Base-Backbone interact. energy: -0.389 local terms energy: -227.472462 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: -131.400 (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: 132 Temperature: 1.200000 Total energy: -835.458138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.458138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.658138 (E_RNA) where: Base-Base interactions energy: -481.443 where: short stacking energy: -202.387 Base-Backbone interact. energy: -1.263 local terms energy: -215.951849 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: -136.800 (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: 132 Temperature: 1.250000 Total energy: -737.773311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.773311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.573311 (E_RNA) where: Base-Base interactions energy: -390.946 where: short stacking energy: -150.426 Base-Backbone interact. energy: -1.530 local terms energy: -212.097211 where: bonds (distance) C4'-P energy: -58.395 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -53.888 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: -133.200 (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: 132 Temperature: 1.300000 Total energy: -755.826527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.826527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.426527 (E_RNA) where: Base-Base interactions energy: -430.525 where: short stacking energy: -174.950 Base-Backbone interact. energy: 0.697 local terms energy: -194.598557 where: bonds (distance) C4'-P energy: -54.621 bonds (distance) P-C4' energy: -47.008 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: -131.400 (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: 132 Temperature: 1.350000 Total energy: -699.093258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.093258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.893258 (E_RNA) where: Base-Base interactions energy: -405.771 where: short stacking energy: -151.492 Base-Backbone interact. energy: 1.082 local terms energy: -161.204700 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: -133.200 (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: 133 Temperature: 0.900000 Total energy: -1069.119670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.119670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.319670 (E_RNA) where: Base-Base interactions energy: -645.510 where: short stacking energy: -271.567 Base-Backbone interact. energy: 1.861 local terms energy: -288.671145 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -60.536 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -77.000 Dist. restrs. and SS energy: -136.800 (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: 133 Temperature: 0.950000 Total energy: -1014.337905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.337905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.537905 (E_RNA) where: Base-Base interactions energy: -622.024 where: short stacking energy: -231.302 Base-Backbone interact. energy: -0.528 local terms energy: -254.985818 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -49.765 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -61.902 Dist. restrs. and SS energy: -136.800 (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: 133 Temperature: 1.000000 Total energy: -989.699213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.699213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.699213 (E_RNA) where: Base-Base interactions energy: -590.547 where: short stacking energy: -235.069 Base-Backbone interact. energy: -0.663 local terms energy: -263.489591 where: bonds (distance) C4'-P energy: -57.330 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -58.752 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -68.116 Dist. restrs. and SS energy: -135.000 (S_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: 133 Temperature: 1.050000 Total energy: -961.617718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.617718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.817718 (E_RNA) where: Base-Base interactions energy: -574.143 where: short stacking energy: -226.513 Base-Backbone interact. energy: -0.667 local terms energy: -250.007949 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -56.228 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -63.315 Dist. restrs. and SS energy: -136.800 (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: 133 Temperature: 1.100000 Total energy: -901.437209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.437209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.037209 (E_RNA) where: Base-Base interactions energy: -532.151 where: short stacking energy: -206.793 Base-Backbone interact. energy: -0.966 local terms energy: -236.920378 where: bonds (distance) C4'-P energy: -47.448 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -53.222 Dist. restrs. and SS energy: -131.400 (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: 133 Temperature: 1.150000 Total energy: -867.120639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.120639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.120639 (E_RNA) where: Base-Base interactions energy: -482.672 where: short stacking energy: -195.594 Base-Backbone interact. energy: -1.626 local terms energy: -247.822100 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -57.205 Dist. restrs. and SS energy: -135.000 (S_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: 133 Temperature: 1.200000 Total energy: -810.699528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.699528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.499528 (E_RNA) where: Base-Base interactions energy: -468.626 where: short stacking energy: -180.754 Base-Backbone interact. energy: -1.456 local terms energy: -207.417599 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -45.022 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: -133.200 (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: -767.821257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.821257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.821257 (E_RNA) where: Base-Base interactions energy: -423.991 where: short stacking energy: -158.830 Base-Backbone interact. energy: 0.209 local terms energy: -209.038637 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: -135.000 (S_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: 133 Temperature: 1.300000 Total energy: -756.236195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.236195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.036195 (E_RNA) where: Base-Base interactions energy: -401.497 where: short stacking energy: -157.461 Base-Backbone interact. energy: 1.530 local terms energy: -223.068971 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -37.133 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -706.296019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.296019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.096019 (E_RNA) where: Base-Base interactions energy: -385.058 where: short stacking energy: -137.176 Base-Backbone interact. energy: 2.818 local terms energy: -199.855572 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: -124.200 (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: 134 Temperature: 0.900000 Total energy: -1040.955969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.955969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.755969 (E_RNA) where: Base-Base interactions energy: -608.651 where: short stacking energy: -256.685 Base-Backbone interact. energy: 0.272 local terms energy: -299.377516 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -59.279 flat angles C4'-P-C4' energy: -67.729 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -79.042 Dist. restrs. and SS energy: -133.200 (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: 134 Temperature: 0.950000 Total energy: -1012.627725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.627725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.827725 (E_RNA) where: Base-Base interactions energy: -600.751 where: short stacking energy: -237.837 Base-Backbone interact. energy: 0.337 local terms energy: -275.413397 where: bonds (distance) C4'-P energy: -58.984 bonds (distance) P-C4' energy: -59.849 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -66.164 Dist. restrs. and SS energy: -136.800 (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: 134 Temperature: 1.000000 Total energy: -976.096601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.096601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.296601 (E_RNA) where: Base-Base interactions energy: -586.025 where: short stacking energy: -223.180 Base-Backbone interact. energy: -0.842 local terms energy: -252.429782 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -36.132 tors. eta vs tors. theta energy: -56.606 Dist. restrs. and SS energy: -136.800 (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: 134 Temperature: 1.050000 Total energy: -966.063614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.063614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.263614 (E_RNA) where: Base-Base interactions energy: -589.133 where: short stacking energy: -221.777 Base-Backbone interact. energy: -0.218 local terms energy: -239.912006 where: bonds (distance) C4'-P energy: -53.765 bonds (distance) P-C4' energy: -54.093 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: -136.800 (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: 134 Temperature: 1.100000 Total energy: -857.486898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.486898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.486898 (E_RNA) where: Base-Base interactions energy: -492.639 where: short stacking energy: -186.886 Base-Backbone interact. energy: -1.736 local terms energy: -228.111876 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -882.971237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.971237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.771237 (E_RNA) where: Base-Base interactions energy: -496.006 where: short stacking energy: -187.978 Base-Backbone interact. energy: -0.797 local terms energy: -252.968501 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -55.324 flat angles C4'-P-C4' energy: -58.337 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -53.102 Dist. restrs. and SS energy: -133.200 (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: 134 Temperature: 1.200000 Total energy: -795.944131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.944131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.744131 (E_RNA) where: Base-Base interactions energy: -448.807 where: short stacking energy: -184.238 Base-Backbone interact. energy: -0.827 local terms energy: -213.110117 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: -133.200 (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: 134 Temperature: 1.250000 Total energy: -810.618426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.618426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.618426 (E_RNA) where: Base-Base interactions energy: -449.208 where: short stacking energy: -181.022 Base-Backbone interact. energy: 2.184 local terms energy: -228.594224 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -41.851 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: -135.000 (S_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: 134 Temperature: 1.300000 Total energy: -809.877127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.877127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.877127 (E_RNA) where: Base-Base interactions energy: -472.684 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.225 local terms energy: -201.967695 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: -135.000 (S_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: 134 Temperature: 1.350000 Total energy: -692.742373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.742373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.542373 (E_RNA) where: Base-Base interactions energy: -403.406 where: short stacking energy: -147.088 Base-Backbone interact. energy: -1.773 local terms energy: -163.363922 where: bonds (distance) C4'-P energy: -32.133 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -26.741 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: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1042.199567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.199567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.999567 (E_RNA) where: Base-Base interactions energy: -631.510 where: short stacking energy: -265.160 Base-Backbone interact. energy: -0.895 local terms energy: -276.594922 where: bonds (distance) C4'-P energy: -52.333 bonds (distance) P-C4' energy: -50.633 flat angles C4'-P-C4' energy: -61.089 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -72.383 Dist. restrs. and SS energy: -133.200 (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: 135 Temperature: 0.950000 Total energy: -1024.829510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.829510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.029510 (E_RNA) where: Base-Base interactions energy: -632.052 where: short stacking energy: -236.770 Base-Backbone interact. energy: -0.321 local terms energy: -255.657179 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -72.488 Dist. restrs. and SS energy: -136.800 (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: 135 Temperature: 1.000000 Total energy: -982.591012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.591012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.791012 (E_RNA) where: Base-Base interactions energy: -597.712 where: short stacking energy: -238.309 Base-Backbone interact. energy: -1.653 local terms energy: -246.426215 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: -136.800 (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: 135 Temperature: 1.050000 Total energy: -958.561241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.561241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.561241 (E_RNA) where: Base-Base interactions energy: -583.837 where: short stacking energy: -231.033 Base-Backbone interact. energy: -0.590 local terms energy: -239.134501 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -62.769 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -53.716 Dist. restrs. and SS energy: -135.000 (S_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: -860.997936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.997936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.197936 (E_RNA) where: Base-Base interactions energy: -513.962 where: short stacking energy: -212.591 Base-Backbone interact. energy: 1.459 local terms energy: -220.694946 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -35.784 tors. eta vs tors. theta energy: -41.785 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: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -856.355837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.355837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.355837 (E_RNA) where: Base-Base interactions energy: -494.691 where: short stacking energy: -198.794 Base-Backbone interact. energy: 0.080 local terms energy: -226.744509 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -47.570 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -801.753258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.753258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.153258 (E_RNA) where: Base-Base interactions energy: -456.538 where: short stacking energy: -184.970 Base-Backbone interact. energy: -0.297 local terms energy: -215.318170 where: bonds (distance) C4'-P energy: -51.776 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -54.048 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -34.084 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: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -779.277591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.277591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.277591 (E_RNA) where: Base-Base interactions energy: -434.910 where: short stacking energy: -156.532 Base-Backbone interact. energy: -0.967 local terms energy: -217.401002 where: bonds (distance) C4'-P energy: -53.203 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: -126.000 (S_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: 135 Temperature: 1.300000 Total energy: -772.197744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.197744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.397744 (E_RNA) where: Base-Base interactions energy: -440.315 where: short stacking energy: -168.757 Base-Backbone interact. energy: 2.468 local terms energy: -197.550406 where: bonds (distance) C4'-P energy: -48.072 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: -136.800 (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: 135 Temperature: 1.350000 Total energy: -692.837893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.837893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.637893 (E_RNA) where: Base-Base interactions energy: -386.309 where: short stacking energy: -134.828 Base-Backbone interact. energy: -2.263 local terms energy: -180.065900 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -22.741 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: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1039.633266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.633266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.633266 (E_RNA) where: Base-Base interactions energy: -623.542 where: short stacking energy: -234.772 Base-Backbone interact. energy: 1.311 local terms energy: -282.402146 where: bonds (distance) C4'-P energy: -57.664 bonds (distance) P-C4' energy: -56.665 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -72.362 Dist. restrs. and SS energy: -135.000 (S_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: 136 Temperature: 0.950000 Total energy: -1034.970490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.970490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.770490 (E_RNA) where: Base-Base interactions energy: -621.161 where: short stacking energy: -256.356 Base-Backbone interact. energy: -2.661 local terms energy: -277.947660 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -59.096 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -80.198 Dist. restrs. and SS energy: -133.200 (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: 136 Temperature: 1.000000 Total energy: -972.515207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.515207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.315207 (E_RNA) where: Base-Base interactions energy: -583.024 where: short stacking energy: -245.097 Base-Backbone interact. energy: 0.024 local terms energy: -256.315111 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -64.216 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -962.891302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.891302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.691302 (E_RNA) where: Base-Base interactions energy: -587.741 where: short stacking energy: -215.459 Base-Backbone interact. energy: 3.545 local terms energy: -245.495569 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -54.934 Dist. restrs. and SS energy: -133.200 (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: 136 Temperature: 1.100000 Total energy: -880.695941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.695941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.895941 (E_RNA) where: Base-Base interactions energy: -501.844 where: short stacking energy: -199.346 Base-Backbone interact. energy: -0.499 local terms energy: -241.553229 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -58.883 Dist. restrs. and SS energy: -136.800 (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: 136 Temperature: 1.150000 Total energy: -862.106969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.106969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.106969 (E_RNA) where: Base-Base interactions energy: -489.735 where: short stacking energy: -188.850 Base-Backbone interact. energy: -1.368 local terms energy: -236.004028 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -59.292 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: -135.000 (S_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: 136 Temperature: 1.200000 Total energy: -783.537428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.537428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.337428 (E_RNA) where: Base-Base interactions energy: -453.600 where: short stacking energy: -181.295 Base-Backbone interact. energy: -2.497 local terms energy: -194.240276 where: bonds (distance) C4'-P energy: -41.899 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: -133.200 (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: 136 Temperature: 1.250000 Total energy: -771.457600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.457600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.857600 (E_RNA) where: Base-Base interactions energy: -424.843 where: short stacking energy: -172.037 Base-Backbone interact. energy: 1.694 local terms energy: -218.709067 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: -129.600 (S_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: 136 Temperature: 1.300000 Total energy: -692.727970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.727970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.127970 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -150.480 Base-Backbone interact. energy: 1.697 local terms energy: -169.413885 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -27.881 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: 136 Temperature: 1.350000 Total energy: -728.168023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.168023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.168023 (E_RNA) where: Base-Base interactions energy: -399.598 where: short stacking energy: -153.954 Base-Backbone interact. energy: -0.300 local terms energy: -193.270400 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: -135.000 (S_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: 137 Temperature: 0.900000 Total energy: -1044.929936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.929936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.929936 (E_RNA) where: Base-Base interactions energy: -621.108 where: short stacking energy: -251.756 Base-Backbone interact. energy: -1.875 local terms energy: -286.947012 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -65.383 flat angles C4'-P-C4' energy: -61.250 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: -135.000 (S_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: 137 Temperature: 0.950000 Total energy: -1021.618929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.618929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.618929 (E_RNA) where: Base-Base interactions energy: -611.982 where: short stacking energy: -244.004 Base-Backbone interact. energy: -1.826 local terms energy: -272.810540 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -55.392 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -73.031 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -989.137923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.137923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.137923 (E_RNA) where: Base-Base interactions energy: -606.126 where: short stacking energy: -231.156 Base-Backbone interact. energy: -0.347 local terms energy: -247.665675 where: bonds (distance) C4'-P energy: -52.603 bonds (distance) P-C4' energy: -51.892 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -950.680648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.680648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.880648 (E_RNA) where: Base-Base interactions energy: -570.499 where: short stacking energy: -216.345 Base-Backbone interact. energy: -1.241 local terms energy: -242.141483 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -52.247 flat angles C4'-P-C4' energy: -55.833 flat angles P-C4'-P energy: -39.718 tors. eta vs tors. theta energy: -55.893 Dist. restrs. and SS energy: -136.800 (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: 137 Temperature: 1.100000 Total energy: -888.859365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.859365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.059365 (E_RNA) where: Base-Base interactions energy: -526.805 where: short stacking energy: -206.600 Base-Backbone interact. energy: -0.121 local terms energy: -225.133377 where: bonds (distance) C4'-P energy: -60.026 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -53.506 Dist. restrs. and SS energy: -136.800 (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: 137 Temperature: 1.150000 Total energy: -866.266233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.266233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.266233 (E_RNA) where: Base-Base interactions energy: -489.399 where: short stacking energy: -187.807 Base-Backbone interact. energy: -2.451 local terms energy: -239.415655 where: bonds (distance) C4'-P energy: -55.023 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -52.947 Dist. restrs. and SS energy: -135.000 (S_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: 137 Temperature: 1.200000 Total energy: -819.538380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.538380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.138380 (E_RNA) where: Base-Base interactions energy: -481.057 where: short stacking energy: -187.042 Base-Backbone interact. energy: -1.800 local terms energy: -205.281578 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: -131.400 (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: 137 Temperature: 1.250000 Total energy: -816.017694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.017694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.017694 (E_RNA) where: Base-Base interactions energy: -482.941 where: short stacking energy: -199.145 Base-Backbone interact. energy: -1.387 local terms energy: -196.689644 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: -135.000 (S_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: 137 Temperature: 1.300000 Total energy: -709.218787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.218787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.418787 (E_RNA) where: Base-Base interactions energy: -386.283 where: short stacking energy: -141.038 Base-Backbone interact. energy: 0.655 local terms energy: -204.790387 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -52.693 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -37.545 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: 137 Temperature: 1.350000 Total energy: -732.943358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.943358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.943358 (E_RNA) where: Base-Base interactions energy: -404.505 where: short stacking energy: -160.867 Base-Backbone interact. energy: -1.999 local terms energy: -191.439077 where: bonds (distance) C4'-P energy: -50.637 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: -135.000 (S_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: 138 Temperature: 0.900000 Total energy: -1044.834972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.834972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.834972 (E_RNA) where: Base-Base interactions energy: -640.895 where: short stacking energy: -262.945 Base-Backbone interact. energy: -0.830 local terms energy: -268.109425 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -70.056 Dist. restrs. and SS energy: -135.000 (S_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: 138 Temperature: 0.950000 Total energy: -1033.246192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.246192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.646192 (E_RNA) where: Base-Base interactions energy: -638.288 where: short stacking energy: -248.199 Base-Backbone interact. energy: -1.058 local terms energy: -264.300163 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -76.306 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: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -994.436683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.436683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.636683 (E_RNA) where: Base-Base interactions energy: -595.879 where: short stacking energy: -218.431 Base-Backbone interact. energy: 0.449 local terms energy: -262.206458 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -54.271 flat angles C4'-P-C4' energy: -63.286 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -54.371 Dist. restrs. and SS energy: -136.800 (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: 138 Temperature: 1.050000 Total energy: -970.702163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.702163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.702163 (E_RNA) where: Base-Base interactions energy: -598.013 where: short stacking energy: -210.373 Base-Backbone interact. energy: -1.552 local terms energy: -236.136356 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -58.823 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: -135.000 (S_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: -901.487873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.487873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.487873 (E_RNA) where: Base-Base interactions energy: -528.896 where: short stacking energy: -211.828 Base-Backbone interact. energy: 1.297 local terms energy: -238.888812 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -812.241057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.241057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.441057 (E_RNA) where: Base-Base interactions energy: -462.288 where: short stacking energy: -192.104 Base-Backbone interact. energy: 0.527 local terms energy: -213.680754 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -51.687 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: -136.800 (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: 138 Temperature: 1.200000 Total energy: -836.873325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.873325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.073325 (E_RNA) where: Base-Base interactions energy: -487.853 where: short stacking energy: -222.210 Base-Backbone interact. energy: -1.079 local terms energy: -220.140806 where: bonds (distance) C4'-P energy: -54.228 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -53.456 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: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -778.696996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.696996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.496996 (E_RNA) where: Base-Base interactions energy: -445.772 where: short stacking energy: -162.897 Base-Backbone interact. energy: -1.145 local terms energy: -198.580087 where: bonds (distance) C4'-P energy: -50.167 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: -133.200 (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: 138 Temperature: 1.300000 Total energy: -751.497561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.497561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.097561 (E_RNA) where: Base-Base interactions energy: -417.006 where: short stacking energy: -166.448 Base-Backbone interact. energy: 3.151 local terms energy: -206.243419 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: -131.400 (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: 138 Temperature: 1.350000 Total energy: -725.320506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.320506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.520506 (E_RNA) where: Base-Base interactions energy: -395.458 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.851 local terms energy: -210.211484 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -51.833 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -38.210 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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1053.054856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.054856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.254856 (E_RNA) where: Base-Base interactions energy: -641.780 where: short stacking energy: -259.520 Base-Backbone interact. energy: -1.376 local terms energy: -273.098446 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -73.362 Dist. restrs. and SS energy: -136.800 (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: 139 Temperature: 0.950000 Total energy: -1029.235403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.235403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.835403 (E_RNA) where: Base-Base interactions energy: -622.215 where: short stacking energy: -258.099 Base-Backbone interact. energy: -1.093 local terms energy: -274.526884 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -54.837 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -40.121 tors. eta vs tors. theta energy: -76.388 Dist. restrs. and SS energy: -131.400 (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: 139 Temperature: 1.000000 Total energy: -999.805197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.805197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.405197 (E_RNA) where: Base-Base interactions energy: -585.066 where: short stacking energy: -229.258 Base-Backbone interact. energy: -0.530 local terms energy: -282.808769 where: bonds (distance) C4'-P energy: -58.164 bonds (distance) P-C4' energy: -57.261 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -72.955 Dist. restrs. and SS energy: -131.400 (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: 139 Temperature: 1.050000 Total energy: -913.695802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.695802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.495802 (E_RNA) where: Base-Base interactions energy: -537.029 where: short stacking energy: -213.925 Base-Backbone interact. energy: -0.144 local terms energy: -243.322565 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: -133.200 (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: 139 Temperature: 1.100000 Total energy: -920.444950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.444950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.844950 (E_RNA) where: Base-Base interactions energy: -555.325 where: short stacking energy: -213.443 Base-Backbone interact. energy: -0.680 local terms energy: -234.840287 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -58.860 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -49.714 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: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -836.699847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.699847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.699847 (E_RNA) where: Base-Base interactions energy: -486.652 where: short stacking energy: -184.500 Base-Backbone interact. energy: -1.825 local terms energy: -213.222836 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: -135.000 (S_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: 139 Temperature: 1.200000 Total energy: -809.649068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.649068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.649068 (E_RNA) where: Base-Base interactions energy: -479.910 where: short stacking energy: -176.720 Base-Backbone interact. energy: -1.121 local terms energy: -193.617892 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: -135.000 (S_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: 139 Temperature: 1.250000 Total energy: -797.008300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.008300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.808300 (E_RNA) where: Base-Base interactions energy: -464.100 where: short stacking energy: -174.855 Base-Backbone interact. energy: -0.135 local terms energy: -199.573959 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -765.145281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.145281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.345281 (E_RNA) where: Base-Base interactions energy: -415.999 where: short stacking energy: -141.885 Base-Backbone interact. energy: -2.735 local terms energy: -218.611348 where: bonds (distance) C4'-P energy: -50.297 bonds (distance) P-C4' energy: -57.770 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -29.452 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: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -734.472420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.472420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.672420 (E_RNA) where: Base-Base interactions energy: -405.978 where: short stacking energy: -153.195 Base-Backbone interact. energy: 0.319 local terms energy: -210.013767 where: bonds (distance) C4'-P energy: -53.083 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -29.222 tors. eta vs tors. theta energy: -35.690 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1054.738172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.738172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.938172 (E_RNA) where: Base-Base interactions energy: -642.595 where: short stacking energy: -256.931 Base-Backbone interact. energy: -0.049 local terms energy: -275.293860 where: bonds (distance) C4'-P energy: -56.749 bonds (distance) P-C4' energy: -58.400 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -63.413 Dist. restrs. and SS energy: -136.800 (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: 140 Temperature: 0.950000 Total energy: -1040.381337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.381337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.381337 (E_RNA) where: Base-Base interactions energy: -613.684 where: short stacking energy: -246.479 Base-Backbone interact. energy: -0.832 local terms energy: -290.865915 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -59.260 flat angles P-C4'-P energy: -43.959 tors. eta vs tors. theta energy: -76.286 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -983.460348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.460348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.660348 (E_RNA) where: Base-Base interactions energy: -586.655 where: short stacking energy: -223.365 Base-Backbone interact. energy: 3.072 local terms energy: -263.077343 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -59.718 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: -136.800 (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: 140 Temperature: 1.050000 Total energy: -925.356189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.356189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.556189 (E_RNA) where: Base-Base interactions energy: -541.559 where: short stacking energy: -233.299 Base-Backbone interact. energy: -1.162 local terms energy: -245.835120 where: bonds (distance) C4'-P energy: -46.934 bonds (distance) P-C4' energy: -54.015 flat angles C4'-P-C4' energy: -64.115 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: -136.800 (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: 140 Temperature: 1.100000 Total energy: -929.827715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.827715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.027715 (E_RNA) where: Base-Base interactions energy: -551.414 where: short stacking energy: -214.954 Base-Backbone interact. energy: -0.443 local terms energy: -241.170094 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -60.096 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -55.138 Dist. restrs. and SS energy: -136.800 (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: 140 Temperature: 1.150000 Total energy: -841.625557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.625557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.625557 (E_RNA) where: Base-Base interactions energy: -489.038 where: short stacking energy: -204.482 Base-Backbone interact. energy: 2.544 local terms energy: -220.131797 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: -135.000 (S_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: 140 Temperature: 1.200000 Total energy: -801.144664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.144664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.144664 (E_RNA) where: Base-Base interactions energy: -460.194 where: short stacking energy: -181.797 Base-Backbone interact. energy: 0.201 local terms energy: -206.151792 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: -135.000 (S_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: 140 Temperature: 1.250000 Total energy: -797.798285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.798285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.398285 (E_RNA) where: Base-Base interactions energy: -463.478 where: short stacking energy: -198.284 Base-Backbone interact. energy: -0.940 local terms energy: -201.980150 where: bonds (distance) C4'-P energy: -50.348 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: -131.400 (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: 140 Temperature: 1.300000 Total energy: -765.197669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.197669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.997669 (E_RNA) where: Base-Base interactions energy: -440.844 where: short stacking energy: -195.005 Base-Backbone interact. energy: 8.562 local terms energy: -199.715601 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -728.509727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.509727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.309727 (E_RNA) where: Base-Base interactions energy: -415.420 where: short stacking energy: -170.354 Base-Backbone interact. energy: -2.009 local terms energy: -195.880901 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -42.733 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: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1065.982293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.982293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.182293 (E_RNA) where: Base-Base interactions energy: -652.287 where: short stacking energy: -251.421 Base-Backbone interact. energy: -0.734 local terms energy: -276.160482 where: bonds (distance) C4'-P energy: -57.886 bonds (distance) P-C4' energy: -63.376 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -41.630 tors. eta vs tors. theta energy: -62.911 Dist. restrs. and SS energy: -136.800 (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: 141 Temperature: 0.950000 Total energy: -1017.205306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.205306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.405306 (E_RNA) where: Base-Base interactions energy: -612.703 where: short stacking energy: -245.338 Base-Backbone interact. energy: -1.986 local terms energy: -265.715979 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -52.292 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -43.962 tors. eta vs tors. theta energy: -62.560 Dist. restrs. and SS energy: -136.800 (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: 141 Temperature: 1.000000 Total energy: -1006.278793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.278793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.078793 (E_RNA) where: Base-Base interactions energy: -600.888 where: short stacking energy: -256.118 Base-Backbone interact. energy: -0.954 local terms energy: -271.237109 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -51.293 flat angles C4'-P-C4' energy: -59.050 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -74.258 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -953.805907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.805907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.605907 (E_RNA) where: Base-Base interactions energy: -566.279 where: short stacking energy: -213.898 Base-Backbone interact. energy: -1.859 local terms energy: -252.467474 where: bonds (distance) C4'-P energy: -58.704 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -62.822 Dist. restrs. and SS energy: -133.200 (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: 141 Temperature: 1.100000 Total energy: -917.039831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.039831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.839831 (E_RNA) where: Base-Base interactions energy: -542.363 where: short stacking energy: -219.028 Base-Backbone interact. energy: 1.121 local terms energy: -242.598433 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -60.215 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -54.878 Dist. restrs. and SS energy: -133.200 (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: 141 Temperature: 1.150000 Total energy: -812.893329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.893329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.693329 (E_RNA) where: Base-Base interactions energy: -463.000 where: short stacking energy: -187.494 Base-Backbone interact. energy: -2.001 local terms energy: -214.692147 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: -133.200 (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: 141 Temperature: 1.200000 Total energy: -807.121095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.121095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.921095 (E_RNA) where: Base-Base interactions energy: -467.106 where: short stacking energy: -185.210 Base-Backbone interact. energy: -2.202 local terms energy: -213.612780 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -58.484 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: -124.200 (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: 141 Temperature: 1.250000 Total energy: -779.892855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.892855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.492855 (E_RNA) where: Base-Base interactions energy: -457.110 where: short stacking energy: -163.982 Base-Backbone interact. energy: -1.147 local terms energy: -190.236040 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: -131.400 (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: 141 Temperature: 1.300000 Total energy: -782.332585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.332585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.132585 (E_RNA) where: Base-Base interactions energy: -459.431 where: short stacking energy: -192.626 Base-Backbone interact. energy: 0.316 local terms energy: -190.017530 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: -133.200 (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: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -695.748427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.748427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.148427 (E_RNA) where: Base-Base interactions energy: -383.134 where: short stacking energy: -139.495 Base-Backbone interact. energy: 0.308 local terms energy: -192.322555 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -37.495 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: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1047.269814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.269814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.269814 (E_RNA) where: Base-Base interactions energy: -642.908 where: short stacking energy: -241.489 Base-Backbone interact. energy: -1.273 local terms energy: -268.088055 where: bonds (distance) C4'-P energy: -55.595 bonds (distance) P-C4' energy: -51.728 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -70.731 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -996.489544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.489544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.489544 (E_RNA) where: Base-Base interactions energy: -598.367 where: short stacking energy: -211.124 Base-Backbone interact. energy: -2.727 local terms energy: -260.395377 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -54.447 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -43.071 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -993.258600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.258600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.058600 (E_RNA) where: Base-Base interactions energy: -600.143 where: short stacking energy: -256.223 Base-Backbone interact. energy: -1.201 local terms energy: -258.713967 where: bonds (distance) C4'-P energy: -55.392 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -67.826 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -985.861264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.861264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.461264 (E_RNA) where: Base-Base interactions energy: -601.744 where: short stacking energy: -236.991 Base-Backbone interact. energy: -1.674 local terms energy: -251.043568 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -54.224 flat angles C4'-P-C4' energy: -60.013 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -57.101 Dist. restrs. and SS energy: -131.400 (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: 142 Temperature: 1.100000 Total energy: -892.123325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.123325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.923325 (E_RNA) where: Base-Base interactions energy: -529.816 where: short stacking energy: -224.496 Base-Backbone interact. energy: 0.381 local terms energy: -229.488718 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -50.386 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -60.452 Dist. restrs. and SS energy: -133.200 (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: 142 Temperature: 1.150000 Total energy: -857.882380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.882380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.882380 (E_RNA) where: Base-Base interactions energy: -497.172 where: short stacking energy: -202.713 Base-Backbone interact. energy: 5.315 local terms energy: -231.025158 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: -135.000 (S_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: 142 Temperature: 1.200000 Total energy: -783.467490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.467490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.467490 (E_RNA) where: Base-Base interactions energy: -444.604 where: short stacking energy: -179.947 Base-Backbone interact. energy: -0.615 local terms energy: -203.248037 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -51.875 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: -135.000 (S_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: 142 Temperature: 1.250000 Total energy: -816.862865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.862865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.062865 (E_RNA) where: Base-Base interactions energy: -450.718 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.800 local terms energy: -228.545179 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -50.915 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: -136.800 (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: 142 Temperature: 1.300000 Total energy: -769.225619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.225619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.225619 (E_RNA) where: Base-Base interactions energy: -453.313 where: short stacking energy: -165.263 Base-Backbone interact. energy: -1.008 local terms energy: -179.905066 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: -135.000 (S_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: 142 Temperature: 1.350000 Total energy: -706.995800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.995800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.395800 (E_RNA) where: Base-Base interactions energy: -376.254 where: short stacking energy: -154.545 Base-Backbone interact. energy: 0.756 local terms energy: -210.897894 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -45.718 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: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1049.278861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.278861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.278861 (E_RNA) where: Base-Base interactions energy: -633.081 where: short stacking energy: -244.189 Base-Backbone interact. energy: -1.177 local terms energy: -280.020334 where: bonds (distance) C4'-P energy: -59.345 bonds (distance) P-C4' energy: -59.983 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -72.430 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1009.717493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.717493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.917493 (E_RNA) where: Base-Base interactions energy: -594.719 where: short stacking energy: -224.774 Base-Backbone interact. energy: -0.486 local terms energy: -277.712607 where: bonds (distance) C4'-P energy: -54.114 bonds (distance) P-C4' energy: -53.506 flat angles C4'-P-C4' energy: -57.718 flat angles P-C4'-P energy: -49.358 tors. eta vs tors. theta energy: -63.016 Dist. restrs. and SS energy: -136.800 (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: 143 Temperature: 1.000000 Total energy: -987.799169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.799169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.799169 (E_RNA) where: Base-Base interactions energy: -585.480 where: short stacking energy: -245.274 Base-Backbone interact. energy: -0.492 local terms energy: -266.827937 where: bonds (distance) C4'-P energy: -52.937 bonds (distance) P-C4' energy: -51.671 flat angles C4'-P-C4' energy: -64.918 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -63.777 Dist. restrs. and SS energy: -135.000 (S_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: 143 Temperature: 1.050000 Total energy: -933.786581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.786581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.786581 (E_RNA) where: Base-Base interactions energy: -554.509 where: short stacking energy: -234.702 Base-Backbone interact. energy: 2.075 local terms energy: -246.351984 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -61.530 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -928.264916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.264916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.064916 (E_RNA) where: Base-Base interactions energy: -567.543 where: short stacking energy: -229.572 Base-Backbone interact. energy: -2.933 local terms energy: -224.588922 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -831.214221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.214221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.214221 (E_RNA) where: Base-Base interactions energy: -484.412 where: short stacking energy: -191.270 Base-Backbone interact. energy: 1.311 local terms energy: -213.113260 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -847.839640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.839640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.439640 (E_RNA) where: Base-Base interactions energy: -496.427 where: short stacking energy: -201.436 Base-Backbone interact. energy: -1.331 local terms energy: -218.681765 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -60.399 Dist. restrs. and SS energy: -131.400 (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: 143 Temperature: 1.250000 Total energy: -755.247308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.247308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.247308 (E_RNA) where: Base-Base interactions energy: -398.735 where: short stacking energy: -139.627 Base-Backbone interact. energy: 3.018 local terms energy: -224.530424 where: bonds (distance) C4'-P energy: -52.363 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: -135.000 (S_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: 143 Temperature: 1.300000 Total energy: -762.101118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.101118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.501118 (E_RNA) where: Base-Base interactions energy: -423.944 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.658 local terms energy: -207.899122 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -39.100 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -42.347 tors. eta vs tors. theta energy: -38.066 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: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -742.262554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.262554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.662554 (E_RNA) where: Base-Base interactions energy: -401.546 where: short stacking energy: -155.197 Base-Backbone interact. energy: 0.667 local terms energy: -211.783583 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: -129.600 (S_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: 144 Temperature: 0.900000 Total energy: -1058.382105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.382105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.182105 (E_RNA) where: Base-Base interactions energy: -642.884 where: short stacking energy: -251.615 Base-Backbone interact. energy: 2.690 local terms energy: -284.988871 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -61.936 flat angles C4'-P-C4' energy: -66.021 flat angles P-C4'-P energy: -38.158 tors. eta vs tors. theta energy: -66.311 Dist. restrs. and SS energy: -133.200 (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: 144 Temperature: 0.950000 Total energy: -992.848206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.848206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.648206 (E_RNA) where: Base-Base interactions energy: -594.438 where: short stacking energy: -233.936 Base-Backbone interact. energy: -0.975 local terms energy: -264.234969 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -57.943 Dist. restrs. and SS energy: -133.200 (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: 144 Temperature: 1.000000 Total energy: -986.441611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.441611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.441611 (E_RNA) where: Base-Base interactions energy: -586.922 where: short stacking energy: -243.819 Base-Backbone interact. energy: -1.423 local terms energy: -263.096508 where: bonds (distance) C4'-P energy: -45.807 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -65.147 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -63.886 Dist. restrs. and SS energy: -135.000 (S_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: 144 Temperature: 1.050000 Total energy: -954.251669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.251669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.251669 (E_RNA) where: Base-Base interactions energy: -566.038 where: short stacking energy: -229.959 Base-Backbone interact. energy: -1.698 local terms energy: -251.514674 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -56.071 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -921.946606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.946606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.146606 (E_RNA) where: Base-Base interactions energy: -538.160 where: short stacking energy: -221.662 Base-Backbone interact. energy: -0.746 local terms energy: -246.241093 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: -136.800 (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: 144 Temperature: 1.150000 Total energy: -852.043461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.043461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.043461 (E_RNA) where: Base-Base interactions energy: -502.953 where: short stacking energy: -207.696 Base-Backbone interact. energy: -0.800 local terms energy: -213.290241 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -808.264992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.264992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.464992 (E_RNA) where: Base-Base interactions energy: -448.905 where: short stacking energy: -194.961 Base-Backbone interact. energy: 1.143 local terms energy: -223.703134 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: -136.800 (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: 144 Temperature: 1.250000 Total energy: -788.596025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.596025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.596025 (E_RNA) where: Base-Base interactions energy: -461.128 where: short stacking energy: -179.788 Base-Backbone interact. energy: -0.483 local terms energy: -191.984952 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: -135.000 (S_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: 144 Temperature: 1.300000 Total energy: -759.513709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.513709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.313710 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -163.230 Base-Backbone interact. energy: 1.275 local terms energy: -201.279979 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -56.925 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: -133.200 (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: 144 Temperature: 1.350000 Total energy: -735.514958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.514958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.114958 (E_RNA) where: Base-Base interactions energy: -415.071 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.798 local terms energy: -188.245181 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1045.816173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.816173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.016173 (E_RNA) where: Base-Base interactions energy: -645.937 where: short stacking energy: -231.406 Base-Backbone interact. energy: -1.121 local terms energy: -261.958176 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -58.793 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -67.012 Dist. restrs. and SS energy: -136.800 (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: 145 Temperature: 0.950000 Total energy: -1002.638067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.638067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.438067 (E_RNA) where: Base-Base interactions energy: -589.142 where: short stacking energy: -247.446 Base-Backbone interact. energy: -1.414 local terms energy: -278.882170 where: bonds (distance) C4'-P energy: -55.952 bonds (distance) P-C4' energy: -56.056 flat angles C4'-P-C4' energy: -61.935 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: -133.200 (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: 145 Temperature: 1.000000 Total energy: -989.402172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.402172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.402172 (E_RNA) where: Base-Base interactions energy: -576.743 where: short stacking energy: -236.513 Base-Backbone interact. energy: -0.514 local terms energy: -277.144981 where: bonds (distance) C4'-P energy: -55.066 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -75.572 Dist. restrs. and SS energy: -135.000 (S_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: 145 Temperature: 1.050000 Total energy: -950.735046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.735046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.735046 (E_RNA) where: Base-Base interactions energy: -575.500 where: short stacking energy: -225.623 Base-Backbone interact. energy: -0.688 local terms energy: -239.546841 where: bonds (distance) C4'-P energy: -47.046 bonds (distance) P-C4' energy: -59.820 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -54.503 Dist. restrs. and SS energy: -135.000 (S_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: 145 Temperature: 1.100000 Total energy: -931.983197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.983197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.983197 (E_RNA) where: Base-Base interactions energy: -557.276 where: short stacking energy: -229.287 Base-Backbone interact. energy: -0.895 local terms energy: -238.811758 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -68.959 Dist. restrs. and SS energy: -135.000 (S_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: 145 Temperature: 1.150000 Total energy: -870.051909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.051909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.051909 (E_RNA) where: Base-Base interactions energy: -516.719 where: short stacking energy: -208.084 Base-Backbone interact. energy: 6.905 local terms energy: -225.238393 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -815.963702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.963702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.163702 (E_RNA) where: Base-Base interactions energy: -468.685 where: short stacking energy: -188.220 Base-Backbone interact. energy: 1.173 local terms energy: -211.651595 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: -136.800 (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: 145 Temperature: 1.250000 Total energy: -775.200512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.200512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.800512 (E_RNA) where: Base-Base interactions energy: -450.849 where: short stacking energy: -178.278 Base-Backbone interact. energy: -0.146 local terms energy: -192.806030 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: -131.400 (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: 145 Temperature: 1.300000 Total energy: -746.317844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.317844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.717844 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.699 local terms energy: -196.952991 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: -129.600 (S_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: 145 Temperature: 1.350000 Total energy: -733.025967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.025967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.825967 (E_RNA) where: Base-Base interactions energy: -406.844 where: short stacking energy: -163.088 Base-Backbone interact. energy: 0.711 local terms energy: -193.692734 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -54.299 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: -133.200 (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: 146 Temperature: 0.900000 Total energy: -1041.269145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.269145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.469145 (E_RNA) where: Base-Base interactions energy: -637.830 where: short stacking energy: -245.692 Base-Backbone interact. energy: -0.383 local terms energy: -266.256532 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -62.231 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -61.932 Dist. restrs. and SS energy: -136.800 (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: 146 Temperature: 0.950000 Total energy: -1000.179154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.179154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.979154 (E_RNA) where: Base-Base interactions energy: -591.311 where: short stacking energy: -224.155 Base-Backbone interact. energy: 0.731 local terms energy: -276.399224 where: bonds (distance) C4'-P energy: -53.477 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -60.869 flat angles P-C4'-P energy: -45.551 tors. eta vs tors. theta energy: -66.854 Dist. restrs. and SS energy: -133.200 (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: 146 Temperature: 1.000000 Total energy: -1000.240682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.240682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.440682 (E_RNA) where: Base-Base interactions energy: -590.617 where: short stacking energy: -252.361 Base-Backbone interact. energy: -1.549 local terms energy: -271.275196 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -56.766 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -42.840 tors. eta vs tors. theta energy: -78.055 Dist. restrs. and SS energy: -136.800 (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: 146 Temperature: 1.050000 Total energy: -972.249987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.249987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.249987 (E_RNA) where: Base-Base interactions energy: -586.221 where: short stacking energy: -216.466 Base-Backbone interact. energy: -1.861 local terms energy: -249.167671 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -56.684 Dist. restrs. and SS energy: -135.000 (S_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: 146 Temperature: 1.100000 Total energy: -937.238603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.238603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.238603 (E_RNA) where: Base-Base interactions energy: -557.415 where: short stacking energy: -208.275 Base-Backbone interact. energy: -0.828 local terms energy: -243.995640 where: bonds (distance) C4'-P energy: -48.970 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -63.908 Dist. restrs. and SS energy: -135.000 (S_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: 146 Temperature: 1.150000 Total energy: -832.188179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.188179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.388179 (E_RNA) where: Base-Base interactions energy: -465.548 where: short stacking energy: -202.912 Base-Backbone interact. energy: 3.051 local terms energy: -232.890965 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -51.543 flat angles P-C4'-P energy: -38.804 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: -136.800 (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: 146 Temperature: 1.200000 Total energy: -784.062341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.062341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.462341 (E_RNA) where: Base-Base interactions energy: -432.673 where: short stacking energy: -175.110 Base-Backbone interact. energy: -0.425 local terms energy: -221.363572 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -50.648 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: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -795.553450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.553450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.553450 (E_RNA) where: Base-Base interactions energy: -457.029 where: short stacking energy: -177.930 Base-Backbone interact. energy: -0.979 local terms energy: -202.545791 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -46.423 Dist. restrs. and SS energy: -135.000 (S_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: 146 Temperature: 1.300000 Total energy: -742.090515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.090515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.690515 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.536 local terms energy: -192.441400 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: -131.400 (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: 146 Temperature: 1.350000 Total energy: -730.496391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.496391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.896391 (E_RNA) where: Base-Base interactions energy: -396.583 where: short stacking energy: -157.040 Base-Backbone interact. energy: 1.156 local terms energy: -205.469056 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: -129.600 (S_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: 147 Temperature: 0.900000 Total energy: -1039.309864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.309864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.509864 (E_RNA) where: Base-Base interactions energy: -633.599 where: short stacking energy: -238.366 Base-Backbone interact. energy: -0.996 local terms energy: -267.914239 where: bonds (distance) C4'-P energy: -55.651 bonds (distance) P-C4' energy: -53.039 flat angles C4'-P-C4' energy: -63.226 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -61.564 Dist. restrs. and SS energy: -136.800 (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: 147 Temperature: 0.950000 Total energy: -1029.250977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.250977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.450977 (E_RNA) where: Base-Base interactions energy: -619.868 where: short stacking energy: -264.466 Base-Backbone interact. energy: -0.293 local terms energy: -272.290402 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -57.684 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -74.609 Dist. restrs. and SS energy: -136.800 (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: -990.531756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.531756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.731756 (E_RNA) where: Base-Base interactions energy: -588.710 where: short stacking energy: -234.004 Base-Backbone interact. energy: -0.789 local terms energy: -264.233002 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -57.782 flat angles P-C4'-P energy: -41.315 tors. eta vs tors. theta energy: -64.235 Dist. restrs. and SS energy: -136.800 (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: 147 Temperature: 1.050000 Total energy: -929.327326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.327326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.927326 (E_RNA) where: Base-Base interactions energy: -553.201 where: short stacking energy: -225.412 Base-Backbone interact. energy: -0.666 local terms energy: -244.060865 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -50.579 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -58.191 Dist. restrs. and SS energy: -131.400 (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: 147 Temperature: 1.100000 Total energy: -913.202574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.202574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.802574 (E_RNA) where: Base-Base interactions energy: -529.622 where: short stacking energy: -228.215 Base-Backbone interact. energy: -1.595 local terms energy: -250.585085 where: bonds (distance) C4'-P energy: -57.296 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -60.341 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -56.619 Dist. restrs. and SS energy: -131.400 (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: 147 Temperature: 1.150000 Total energy: -822.379147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.379147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.579147 (E_RNA) where: Base-Base interactions energy: -454.512 where: short stacking energy: -173.607 Base-Backbone interact. energy: -2.146 local terms energy: -228.920999 where: bonds (distance) C4'-P energy: -57.052 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -57.589 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: -136.800 (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: 147 Temperature: 1.200000 Total energy: -819.533359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.533359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.533359 (E_RNA) where: Base-Base interactions energy: -457.621 where: short stacking energy: -185.739 Base-Backbone interact. energy: 1.856 local terms energy: -228.768321 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: -135.000 (S_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: 147 Temperature: 1.250000 Total energy: -758.420719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.420719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.220719 (E_RNA) where: Base-Base interactions energy: -406.239 where: short stacking energy: -155.213 Base-Backbone interact. energy: -1.303 local terms energy: -217.679121 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: -133.200 (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: 147 Temperature: 1.300000 Total energy: -753.820845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.820845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.820845 (E_RNA) where: Base-Base interactions energy: -413.344 where: short stacking energy: -165.949 Base-Backbone interact. energy: -1.417 local terms energy: -213.059575 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -49.922 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: -126.000 (S_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: 147 Temperature: 1.350000 Total energy: -688.924791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.924791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.124791 (E_RNA) where: Base-Base interactions energy: -382.775 where: short stacking energy: -152.565 Base-Backbone interact. energy: 1.285 local terms energy: -170.634259 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: -136.800 (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: 148 Temperature: 0.900000 Total energy: -1035.228575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.228575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.228575 (E_RNA) where: Base-Base interactions energy: -606.081 where: short stacking energy: -261.040 Base-Backbone interact. energy: -0.011 local terms energy: -294.136658 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -57.766 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -46.180 tors. eta vs tors. theta energy: -80.064 Dist. restrs. and SS energy: -135.000 (S_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: 148 Temperature: 0.950000 Total energy: -1028.022668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.022668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.222668 (E_RNA) where: Base-Base interactions energy: -632.324 where: short stacking energy: -238.149 Base-Backbone interact. energy: 0.835 local terms energy: -259.733608 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -52.230 flat angles C4'-P-C4' energy: -56.349 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -64.101 Dist. restrs. and SS energy: -136.800 (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: 148 Temperature: 1.000000 Total energy: -973.650479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.650479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.450479 (E_RNA) where: Base-Base interactions energy: -577.598 where: short stacking energy: -217.204 Base-Backbone interact. energy: 0.136 local terms energy: -262.988187 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -67.970 Dist. restrs. and SS energy: -133.200 (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: 148 Temperature: 1.050000 Total energy: -960.761510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.761510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.361510 (E_RNA) where: Base-Base interactions energy: -580.882 where: short stacking energy: -233.939 Base-Backbone interact. energy: 2.452 local terms energy: -250.932128 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -55.388 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -61.126 Dist. restrs. and SS energy: -131.400 (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: 148 Temperature: 1.100000 Total energy: -917.597853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.597853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.197853 (E_RNA) where: Base-Base interactions energy: -545.289 where: short stacking energy: -220.367 Base-Backbone interact. energy: -0.887 local terms energy: -240.021981 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -57.670 Dist. restrs. and SS energy: -131.400 (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: 148 Temperature: 1.150000 Total energy: -832.909451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.909451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.709451 (E_RNA) where: Base-Base interactions energy: -474.013 where: short stacking energy: -185.227 Base-Backbone interact. energy: -0.266 local terms energy: -225.430659 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -49.253 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -43.699 Dist. restrs. and SS energy: -133.200 (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: 148 Temperature: 1.200000 Total energy: -819.503245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.503245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.703245 (E_RNA) where: Base-Base interactions energy: -460.152 where: short stacking energy: -200.206 Base-Backbone interact. energy: -0.487 local terms energy: -222.063586 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: -136.800 (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: 148 Temperature: 1.250000 Total energy: -783.646571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.646571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.646571 (E_RNA) where: Base-Base interactions energy: -456.837 where: short stacking energy: -194.609 Base-Backbone interact. energy: 3.871 local terms energy: -195.680890 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -741.188789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.188789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.188789 (E_RNA) where: Base-Base interactions energy: -401.291 where: short stacking energy: -158.082 Base-Backbone interact. energy: 1.731 local terms energy: -206.628582 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -46.192 flat angles C4'-P-C4' energy: -58.040 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: -135.000 (S_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: 148 Temperature: 1.350000 Total energy: -692.194324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.194324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.194324 (E_RNA) where: Base-Base interactions energy: -388.597 where: short stacking energy: -146.154 Base-Backbone interact. energy: 0.294 local terms energy: -168.892069 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: -135.000 (S_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: 149 Temperature: 0.900000 Total energy: -1045.353814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.353814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.553814 (E_RNA) where: Base-Base interactions energy: -633.461 where: short stacking energy: -266.597 Base-Backbone interact. energy: -1.487 local terms energy: -273.605054 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -58.470 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -75.191 Dist. restrs. and SS energy: -136.800 (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: 149 Temperature: 0.950000 Total energy: -1021.039730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.039730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.839730 (E_RNA) where: Base-Base interactions energy: -619.193 where: short stacking energy: -243.724 Base-Backbone interact. energy: -1.328 local terms energy: -267.318660 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -48.693 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -68.936 Dist. restrs. and SS energy: -133.200 (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: 149 Temperature: 1.000000 Total energy: -958.788066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.788066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.988066 (E_RNA) where: Base-Base interactions energy: -561.524 where: short stacking energy: -229.670 Base-Backbone interact. energy: -0.224 local terms energy: -260.240214 where: bonds (distance) C4'-P energy: -50.618 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: -136.800 (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: 149 Temperature: 1.050000 Total energy: -945.451574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.451574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.451574 (E_RNA) where: Base-Base interactions energy: -550.232 where: short stacking energy: -219.006 Base-Backbone interact. energy: -1.939 local terms energy: -258.280787 where: bonds (distance) C4'-P energy: -55.395 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -51.480 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -63.860 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -906.265648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.265648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.465648 (E_RNA) where: Base-Base interactions energy: -533.175 where: short stacking energy: -193.709 Base-Backbone interact. energy: -1.023 local terms energy: -235.267999 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: -136.800 (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: 149 Temperature: 1.150000 Total energy: -816.148515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.148515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.148515 (E_RNA) where: Base-Base interactions energy: -459.802 where: short stacking energy: -177.451 Base-Backbone interact. energy: -0.403 local terms energy: -220.943146 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -785.571828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.571828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.771828 (E_RNA) where: Base-Base interactions energy: -426.637 where: short stacking energy: -177.582 Base-Backbone interact. energy: -0.082 local terms energy: -222.052076 where: bonds (distance) C4'-P energy: -49.217 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: -136.800 (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: 149 Temperature: 1.250000 Total energy: -732.888222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.888222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.688222 (E_RNA) where: Base-Base interactions energy: -394.112 where: short stacking energy: -143.938 Base-Backbone interact. energy: -1.558 local terms energy: -204.017791 where: bonds (distance) C4'-P energy: -50.741 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: -133.200 (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: 149 Temperature: 1.300000 Total energy: -761.680662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.680662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.280662 (E_RNA) where: Base-Base interactions energy: -407.080 where: short stacking energy: -166.839 Base-Backbone interact. energy: -1.315 local terms energy: -221.885394 where: bonds (distance) C4'-P energy: -51.159 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -54.155 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: -131.400 (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: 149 Temperature: 1.350000 Total energy: -679.433960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.433960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.233960 (E_RNA) where: Base-Base interactions energy: -364.966 where: short stacking energy: -128.398 Base-Backbone interact. energy: -1.040 local terms energy: -189.228405 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -49.779 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: -124.200 (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: 150 Temperature: 0.900000 Total energy: -1040.455360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.455360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.655360 (E_RNA) where: Base-Base interactions energy: -621.627 where: short stacking energy: -234.552 Base-Backbone interact. energy: -0.029 local terms energy: -281.999094 where: bonds (distance) C4'-P energy: -51.682 bonds (distance) P-C4' energy: -60.169 flat angles C4'-P-C4' energy: -60.518 flat angles P-C4'-P energy: -43.527 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: -136.800 (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: 150 Temperature: 0.950000 Total energy: -1026.719087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.719087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.919087 (E_RNA) where: Base-Base interactions energy: -610.414 where: short stacking energy: -269.936 Base-Backbone interact. energy: 0.555 local terms energy: -280.059944 where: bonds (distance) C4'-P energy: -56.781 bonds (distance) P-C4' energy: -56.646 flat angles C4'-P-C4' energy: -54.514 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -77.677 Dist. restrs. and SS energy: -136.800 (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: 150 Temperature: 1.000000 Total energy: -964.889018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.889018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.089018 (E_RNA) where: Base-Base interactions energy: -573.424 where: short stacking energy: -232.133 Base-Backbone interact. energy: -0.491 local terms energy: -254.173773 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -58.097 flat angles P-C4'-P energy: -39.750 tors. eta vs tors. theta energy: -68.221 Dist. restrs. and SS energy: -136.800 (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: 150 Temperature: 1.050000 Total energy: -957.036194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.036194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.836194 (E_RNA) where: Base-Base interactions energy: -556.055 where: short stacking energy: -228.170 Base-Backbone interact. energy: -1.285 local terms energy: -266.495688 where: bonds (distance) C4'-P energy: -52.760 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -56.667 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -65.954 Dist. restrs. and SS energy: -133.200 (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: 150 Temperature: 1.100000 Total energy: -877.775286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.775286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.775286 (E_RNA) where: Base-Base interactions energy: -508.756 where: short stacking energy: -213.579 Base-Backbone interact. energy: -0.119 local terms energy: -233.900316 where: bonds (distance) C4'-P energy: -49.300 bonds (distance) P-C4' energy: -48.185 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: -135.000 (S_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: 150 Temperature: 1.150000 Total energy: -805.915886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.915886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.315886 (E_RNA) where: Base-Base interactions energy: -446.138 where: short stacking energy: -184.826 Base-Backbone interact. energy: -1.294 local terms energy: -228.884223 where: bonds (distance) C4'-P energy: -56.978 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -810.007678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.007678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.807678 (E_RNA) where: Base-Base interactions energy: -457.558 where: short stacking energy: -193.282 Base-Backbone interact. energy: 0.246 local terms energy: -219.495401 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: -133.200 (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: 150 Temperature: 1.250000 Total energy: -752.796716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.796716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.796716 (E_RNA) where: Base-Base interactions energy: -402.829 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.264 local terms energy: -214.703851 where: bonds (distance) C4'-P energy: -45.280 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -40.561 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: -135.000 (S_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: 150 Temperature: 1.300000 Total energy: -751.632241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.632241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.832241 (E_RNA) where: Base-Base interactions energy: -431.360 where: short stacking energy: -160.365 Base-Backbone interact. energy: 6.027 local terms energy: -189.498764 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -46.341 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: -136.800 (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: 150 Temperature: 1.350000 Total energy: -673.559361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.559361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.159361 (E_RNA) where: Base-Base interactions energy: -388.978 where: short stacking energy: -151.501 Base-Backbone interact. energy: 1.770 local terms energy: -163.951327 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -18.980 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: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1044.794267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.794267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.794267 (E_RNA) where: Base-Base interactions energy: -619.360 where: short stacking energy: -240.302 Base-Backbone interact. energy: 1.384 local terms energy: -291.817963 where: bonds (distance) C4'-P energy: -56.054 bonds (distance) P-C4' energy: -64.959 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -45.204 tors. eta vs tors. theta energy: -67.287 Dist. restrs. and SS energy: -135.000 (S_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: 151 Temperature: 0.950000 Total energy: -1014.855233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.855233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.055233 (E_RNA) where: Base-Base interactions energy: -602.516 where: short stacking energy: -249.879 Base-Backbone interact. energy: 1.538 local terms energy: -277.076662 where: bonds (distance) C4'-P energy: -52.125 bonds (distance) P-C4' energy: -57.641 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -80.541 Dist. restrs. and SS energy: -136.800 (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: 151 Temperature: 1.000000 Total energy: -965.343583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.343583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.943583 (E_RNA) where: Base-Base interactions energy: -574.087 where: short stacking energy: -226.953 Base-Backbone interact. energy: -0.521 local terms energy: -259.335592 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -66.886 Dist. restrs. and SS energy: -131.400 (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: 151 Temperature: 1.050000 Total energy: -938.316894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.316894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.316894 (E_RNA) where: Base-Base interactions energy: -555.473 where: short stacking energy: -211.355 Base-Backbone interact. energy: -1.328 local terms energy: -246.516260 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -53.356 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -869.454796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.454796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.254796 (E_RNA) where: Base-Base interactions energy: -515.146 where: short stacking energy: -202.529 Base-Backbone interact. energy: -0.199 local terms energy: -220.909662 where: bonds (distance) C4'-P energy: -49.888 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: -133.200 (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: 151 Temperature: 1.150000 Total energy: -825.704058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.704058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.704058 (E_RNA) where: Base-Base interactions energy: -478.895 where: short stacking energy: -194.685 Base-Backbone interact. energy: -0.181 local terms energy: -211.628169 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -36.829 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: -135.000 (S_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: 151 Temperature: 1.200000 Total energy: -792.539698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.539698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.539698 (E_RNA) where: Base-Base interactions energy: -446.692 where: short stacking energy: -187.248 Base-Backbone interact. energy: -0.087 local terms energy: -210.760610 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: -135.000 (S_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: 151 Temperature: 1.250000 Total energy: -775.177525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.177525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.177525 (E_RNA) where: Base-Base interactions energy: -428.918 where: short stacking energy: -175.501 Base-Backbone interact. energy: 0.616 local terms energy: -211.875237 where: bonds (distance) C4'-P energy: -51.560 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -731.516702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.516702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.716702 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -166.226 Base-Backbone interact. energy: 0.320 local terms energy: -206.598857 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -31.081 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: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -715.645746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.645746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.245746 (E_RNA) where: Base-Base interactions energy: -422.765 where: short stacking energy: -170.265 Base-Backbone interact. energy: 2.092 local terms energy: -172.572968 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -39.851 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -36.728 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: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1038.983943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.983943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.183943 (E_RNA) where: Base-Base interactions energy: -639.143 where: short stacking energy: -244.857 Base-Backbone interact. energy: -1.013 local terms energy: -262.028495 where: bonds (distance) C4'-P energy: -55.482 bonds (distance) P-C4' energy: -47.720 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -45.761 tors. eta vs tors. theta energy: -70.334 Dist. restrs. and SS energy: -136.800 (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: 152 Temperature: 0.950000 Total energy: -1000.531338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.531338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.331338 (E_RNA) where: Base-Base interactions energy: -602.899 where: short stacking energy: -249.370 Base-Backbone interact. energy: -0.390 local terms energy: -264.042198 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -74.049 Dist. restrs. and SS energy: -133.200 (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: 152 Temperature: 1.000000 Total energy: -980.868107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.868107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.668107 (E_RNA) where: Base-Base interactions energy: -597.433 where: short stacking energy: -237.365 Base-Backbone interact. energy: 0.853 local terms energy: -251.087479 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -56.255 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -67.246 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -967.522038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.522038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.722038 (E_RNA) where: Base-Base interactions energy: -580.569 where: short stacking energy: -230.282 Base-Backbone interact. energy: 1.236 local terms energy: -251.389284 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -47.499 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -66.320 Dist. restrs. and SS energy: -136.800 (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: 152 Temperature: 1.100000 Total energy: -894.470293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.470293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.270293 (E_RNA) where: Base-Base interactions energy: -519.184 where: short stacking energy: -195.431 Base-Backbone interact. energy: -0.065 local terms energy: -242.021138 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -53.902 flat angles P-C4'-P energy: -40.559 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: -133.200 (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: 152 Temperature: 1.150000 Total energy: -836.891145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.891145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.091145 (E_RNA) where: Base-Base interactions energy: -483.292 where: short stacking energy: -196.004 Base-Backbone interact. energy: -0.377 local terms energy: -216.421686 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -44.599 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: -136.800 (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: 152 Temperature: 1.200000 Total energy: -814.527122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.527122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.727122 (E_RNA) where: Base-Base interactions energy: -447.587 where: short stacking energy: -183.120 Base-Backbone interact. energy: 2.895 local terms energy: -233.035081 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -58.097 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: -136.800 (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: 152 Temperature: 1.250000 Total energy: -799.634286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.634286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.434286 (E_RNA) where: Base-Base interactions energy: -450.415 where: short stacking energy: -187.971 Base-Backbone interact. energy: 0.242 local terms energy: -216.261510 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: -133.200 (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: 152 Temperature: 1.300000 Total energy: -754.762031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.762031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.962031 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -165.913 Base-Backbone interact. energy: 0.543 local terms energy: -202.304381 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: -136.800 (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: 152 Temperature: 1.350000 Total energy: -703.932397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.932397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.532397 (E_RNA) where: Base-Base interactions energy: -373.857 where: short stacking energy: -139.638 Base-Backbone interact. energy: 1.217 local terms energy: -199.892271 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1036.880347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.880347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.680347 (E_RNA) where: Base-Base interactions energy: -630.308 where: short stacking energy: -246.178 Base-Backbone interact. energy: -1.799 local terms energy: -271.572861 where: bonds (distance) C4'-P energy: -59.726 bonds (distance) P-C4' energy: -50.282 flat angles C4'-P-C4' energy: -57.646 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -70.297 Dist. restrs. and SS energy: -133.200 (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: 153 Temperature: 0.950000 Total energy: -1010.488225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.488225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.488225 (E_RNA) where: Base-Base interactions energy: -597.728 where: short stacking energy: -253.266 Base-Backbone interact. energy: -1.173 local terms energy: -276.586951 where: bonds (distance) C4'-P energy: -52.683 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -40.037 tors. eta vs tors. theta energy: -71.799 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1003.100940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.100940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.900940 (E_RNA) where: Base-Base interactions energy: -596.798 where: short stacking energy: -239.956 Base-Backbone interact. energy: -0.073 local terms energy: -273.029552 where: bonds (distance) C4'-P energy: -58.974 bonds (distance) P-C4' energy: -61.498 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -64.317 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -954.317847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.317847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.517847 (E_RNA) where: Base-Base interactions energy: -556.616 where: short stacking energy: -234.870 Base-Backbone interact. energy: -1.490 local terms energy: -259.412300 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -57.890 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -65.109 Dist. restrs. and SS energy: -136.800 (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: 153 Temperature: 1.100000 Total energy: -917.397684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.397684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.397684 (E_RNA) where: Base-Base interactions energy: -515.126 where: short stacking energy: -199.265 Base-Backbone interact. energy: -0.875 local terms energy: -266.396824 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -61.495 Dist. restrs. and SS energy: -135.000 (S_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: 153 Temperature: 1.150000 Total energy: -872.223925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.223925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.223925 (E_RNA) where: Base-Base interactions energy: -499.527 where: short stacking energy: -196.930 Base-Backbone interact. energy: -1.288 local terms energy: -236.409161 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -57.507 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -818.762551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.762551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.362551 (E_RNA) where: Base-Base interactions energy: -463.008 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.620 local terms energy: -223.734582 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -53.873 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -781.880110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.880110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.480110 (E_RNA) where: Base-Base interactions energy: -439.602 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.563 local terms energy: -210.315046 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -64.235 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: -131.400 (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: 153 Temperature: 1.300000 Total energy: -771.911844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.911844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.911844 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -167.525 Base-Backbone interact. energy: 1.431 local terms energy: -213.380582 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: -135.000 (S_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: 153 Temperature: 1.350000 Total energy: -739.147259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.147259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.747259 (E_RNA) where: Base-Base interactions energy: -417.879 where: short stacking energy: -171.656 Base-Backbone interact. energy: 1.168 local terms energy: -191.036519 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -46.847 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1042.874705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.874705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.674705 (E_RNA) where: Base-Base interactions energy: -623.620 where: short stacking energy: -241.610 Base-Backbone interact. energy: -1.173 local terms energy: -284.881024 where: bonds (distance) C4'-P energy: -57.655 bonds (distance) P-C4' energy: -54.408 flat angles C4'-P-C4' energy: -60.735 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -71.938 Dist. restrs. and SS energy: -133.200 (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: 154 Temperature: 0.950000 Total energy: -1005.611311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.611311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.411311 (E_RNA) where: Base-Base interactions energy: -605.725 where: short stacking energy: -240.062 Base-Backbone interact. energy: -0.824 local terms energy: -265.861819 where: bonds (distance) C4'-P energy: -50.391 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -41.868 tors. eta vs tors. theta energy: -71.206 Dist. restrs. and SS energy: -133.200 (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: 154 Temperature: 1.000000 Total energy: -979.847288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.847288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.847288 (E_RNA) where: Base-Base interactions energy: -574.363 where: short stacking energy: -250.808 Base-Backbone interact. energy: 0.482 local terms energy: -270.965747 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -56.264 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -35.991 tors. eta vs tors. theta energy: -69.855 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -930.141784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.141784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.341784 (E_RNA) where: Base-Base interactions energy: -552.125 where: short stacking energy: -236.897 Base-Backbone interact. energy: -1.424 local terms energy: -239.792659 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -66.845 Dist. restrs. and SS energy: -136.800 (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: 154 Temperature: 1.100000 Total energy: -932.434317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.434317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.234317 (E_RNA) where: Base-Base interactions energy: -545.993 where: short stacking energy: -203.214 Base-Backbone interact. energy: -1.664 local terms energy: -251.577369 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -60.263 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -58.780 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -843.354719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.354719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.354719 (E_RNA) where: Base-Base interactions energy: -471.438 where: short stacking energy: -189.019 Base-Backbone interact. energy: -1.648 local terms energy: -235.269086 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -37.753 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -836.489932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.489932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.289932 (E_RNA) where: Base-Base interactions energy: -496.534 where: short stacking energy: -188.167 Base-Backbone interact. energy: -0.838 local terms energy: -205.917625 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: -133.200 (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: 154 Temperature: 1.250000 Total energy: -810.412611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.412611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.212611 (E_RNA) where: Base-Base interactions energy: -469.570 where: short stacking energy: -174.253 Base-Backbone interact. energy: 3.832 local terms energy: -211.474139 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: -133.200 (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: 154 Temperature: 1.300000 Total energy: -772.217242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.217242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.217242 (E_RNA) where: Base-Base interactions energy: -440.284 where: short stacking energy: -183.857 Base-Backbone interact. energy: -0.378 local terms energy: -196.555528 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: -135.000 (S_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: 154 Temperature: 1.350000 Total energy: -735.535938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.535938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.335938 (E_RNA) where: Base-Base interactions energy: -408.275 where: short stacking energy: -159.841 Base-Backbone interact. energy: -1.568 local terms energy: -192.493231 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -49.447 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: -133.200 (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: 155 Temperature: 0.900000 Total energy: -1033.009736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.009736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.009736 (E_RNA) where: Base-Base interactions energy: -634.821 where: short stacking energy: -247.728 Base-Backbone interact. energy: -0.562 local terms energy: -262.627475 where: bonds (distance) C4'-P energy: -56.177 bonds (distance) P-C4' energy: -52.929 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -65.326 Dist. restrs. and SS energy: -135.000 (S_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: 155 Temperature: 0.950000 Total energy: -996.702617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.702617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.902617 (E_RNA) where: Base-Base interactions energy: -596.610 where: short stacking energy: -242.400 Base-Backbone interact. energy: -0.355 local terms energy: -262.937654 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -57.722 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -69.651 Dist. restrs. and SS energy: -136.800 (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: 155 Temperature: 1.000000 Total energy: -982.550764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.550764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.550764 (E_RNA) where: Base-Base interactions energy: -606.163 where: short stacking energy: -260.412 Base-Backbone interact. energy: 3.296 local terms energy: -244.683271 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -57.566 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -71.399 Dist. restrs. and SS energy: -135.000 (S_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: 155 Temperature: 1.050000 Total energy: -940.070757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.070757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.270757 (E_RNA) where: Base-Base interactions energy: -560.369 where: short stacking energy: -214.864 Base-Backbone interact. energy: -1.699 local terms energy: -241.202492 where: bonds (distance) C4'-P energy: -33.572 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -57.707 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -64.291 Dist. restrs. and SS energy: -136.800 (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: 155 Temperature: 1.100000 Total energy: -900.978587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.978587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.978587 (E_RNA) where: Base-Base interactions energy: -520.688 where: short stacking energy: -204.391 Base-Backbone interact. energy: -0.059 local terms energy: -245.231038 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -38.285 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: -135.000 (S_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: 155 Temperature: 1.150000 Total energy: -872.768390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.768390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.768390 (E_RNA) where: Base-Base interactions energy: -506.003 where: short stacking energy: -207.056 Base-Backbone interact. energy: 2.195 local terms energy: -233.961050 where: bonds (distance) C4'-P energy: -48.852 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -38.417 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -815.431157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.431157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.431157 (E_RNA) where: Base-Base interactions energy: -452.420 where: short stacking energy: -176.102 Base-Backbone interact. energy: -1.708 local terms energy: -226.303307 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: -135.000 (S_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: 155 Temperature: 1.250000 Total energy: -790.491111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.491111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.691111 (E_RNA) where: Base-Base interactions energy: -411.159 where: short stacking energy: -169.904 Base-Backbone interact. energy: 1.898 local terms energy: -244.430385 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -58.194 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -40.013 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: -136.800 (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: 155 Temperature: 1.300000 Total energy: -762.544351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.544351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.144351 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -180.179 Base-Backbone interact. energy: -0.819 local terms energy: -193.567888 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: -131.400 (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: 155 Temperature: 1.350000 Total energy: -737.893941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.893941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093941 (E_RNA) where: Base-Base interactions energy: -428.094 where: short stacking energy: -157.102 Base-Backbone interact. energy: 0.053 local terms energy: -173.052941 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1032.021773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.021773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.221773 (E_RNA) where: Base-Base interactions energy: -622.201 where: short stacking energy: -258.544 Base-Backbone interact. energy: -2.271 local terms energy: -270.749773 where: bonds (distance) C4'-P energy: -52.200 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -63.110 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -65.927 Dist. restrs. and SS energy: -136.800 (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: 156 Temperature: 0.950000 Total energy: -1019.951191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.951191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.151191 (E_RNA) where: Base-Base interactions energy: -616.025 where: short stacking energy: -248.565 Base-Backbone interact. energy: 0.128 local terms energy: -267.254506 where: bonds (distance) C4'-P energy: -54.688 bonds (distance) P-C4' energy: -56.895 flat angles C4'-P-C4' energy: -63.248 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -61.952 Dist. restrs. and SS energy: -136.800 (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: 156 Temperature: 1.000000 Total energy: -970.746715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.746715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.946715 (E_RNA) where: Base-Base interactions energy: -569.441 where: short stacking energy: -246.899 Base-Backbone interact. energy: -2.033 local terms energy: -262.472718 where: bonds (distance) C4'-P energy: -55.540 bonds (distance) P-C4' energy: -56.655 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -64.304 Dist. restrs. and SS energy: -136.800 (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: 156 Temperature: 1.050000 Total energy: -952.194766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.194766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.194766 (E_RNA) where: Base-Base interactions energy: -567.967 where: short stacking energy: -220.479 Base-Backbone interact. energy: -1.243 local terms energy: -247.984465 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -58.618 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -54.102 Dist. restrs. and SS energy: -135.000 (S_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: 156 Temperature: 1.100000 Total energy: -921.681082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.681082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.481082 (E_RNA) where: Base-Base interactions energy: -537.082 where: short stacking energy: -233.074 Base-Backbone interact. energy: -0.344 local terms energy: -251.055500 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -54.353 flat angles P-C4'-P energy: -41.468 tors. eta vs tors. theta energy: -61.910 Dist. restrs. and SS energy: -133.200 (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: 156 Temperature: 1.150000 Total energy: -834.574882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.574882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.574882 (E_RNA) where: Base-Base interactions energy: -489.549 where: short stacking energy: -187.618 Base-Backbone interact. energy: 0.892 local terms energy: -210.918056 where: bonds (distance) C4'-P energy: -51.140 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -801.703512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.703512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.303512 (E_RNA) where: Base-Base interactions energy: -458.418 where: short stacking energy: -179.002 Base-Backbone interact. energy: -0.032 local terms energy: -211.854324 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -39.069 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -790.795961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.795961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.595961 (E_RNA) where: Base-Base interactions energy: -445.194 where: short stacking energy: -183.173 Base-Backbone interact. energy: -0.333 local terms energy: -212.069530 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: -133.200 (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: 156 Temperature: 1.300000 Total energy: -775.250909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.250909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.250909 (E_RNA) where: Base-Base interactions energy: -457.649 where: short stacking energy: -179.209 Base-Backbone interact. energy: -0.042 local terms energy: -182.559301 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: -135.000 (S_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: 156 Temperature: 1.350000 Total energy: -735.095227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.095227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.095227 (E_RNA) where: Base-Base interactions energy: -413.361 where: short stacking energy: -164.946 Base-Backbone interact. energy: 6.426 local terms energy: -193.160552 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: -135.000 (S_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: 157 Temperature: 0.900000 Total energy: -1049.459845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.459845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.659845 (E_RNA) where: Base-Base interactions energy: -634.906 where: short stacking energy: -254.405 Base-Backbone interact. energy: -2.524 local terms energy: -275.229521 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -55.037 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -37.367 tors. eta vs tors. theta energy: -71.019 Dist. restrs. and SS energy: -136.800 (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: 157 Temperature: 0.950000 Total energy: -1023.105076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.105076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.905076 (E_RNA) where: Base-Base interactions energy: -621.304 where: short stacking energy: -234.208 Base-Backbone interact. energy: -1.840 local terms energy: -266.761565 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: -133.200 (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: 157 Temperature: 1.000000 Total energy: -962.737471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.737471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.537471 (E_RNA) where: Base-Base interactions energy: -573.238 where: short stacking energy: -243.804 Base-Backbone interact. energy: -0.550 local terms energy: -255.749628 where: bonds (distance) C4'-P energy: -56.866 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -71.694 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -946.788171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.788171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.988171 (E_RNA) where: Base-Base interactions energy: -557.370 where: short stacking energy: -226.070 Base-Backbone interact. energy: -0.634 local terms energy: -251.984458 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -62.127 flat angles C4'-P-C4' energy: -50.168 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -61.187 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -905.795005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.795005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.595005 (E_RNA) where: Base-Base interactions energy: -516.289 where: short stacking energy: -222.031 Base-Backbone interact. energy: -1.281 local terms energy: -255.024573 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -59.411 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -61.976 Dist. restrs. and SS energy: -133.200 (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: 157 Temperature: 1.150000 Total energy: -831.635269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.635269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.835269 (E_RNA) where: Base-Base interactions energy: -479.558 where: short stacking energy: -199.911 Base-Backbone interact. energy: -0.241 local terms energy: -215.036326 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: -136.800 (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: 157 Temperature: 1.200000 Total energy: -817.375481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.375481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.375481 (E_RNA) where: Base-Base interactions energy: -471.675 where: short stacking energy: -195.462 Base-Backbone interact. energy: 0.776 local terms energy: -211.477215 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -773.576551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.576551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.176551 (E_RNA) where: Base-Base interactions energy: -435.398 where: short stacking energy: -166.303 Base-Backbone interact. energy: -1.560 local terms energy: -205.218462 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -50.599 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: -131.400 (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: 157 Temperature: 1.300000 Total energy: -746.406466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.406466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.406466 (E_RNA) where: Base-Base interactions energy: -416.262 where: short stacking energy: -164.191 Base-Backbone interact. energy: 0.049 local terms energy: -195.193813 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: -135.000 (S_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: 157 Temperature: 1.350000 Total energy: -730.526646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.526646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.726646 (E_RNA) where: Base-Base interactions energy: -416.378 where: short stacking energy: -156.799 Base-Backbone interact. energy: -1.197 local terms energy: -185.151393 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -38.130 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -32.260 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: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1050.788249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.788249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.988249 (E_RNA) where: Base-Base interactions energy: -636.581 where: short stacking energy: -264.208 Base-Backbone interact. energy: 0.144 local terms energy: -277.551015 where: bonds (distance) C4'-P energy: -53.183 bonds (distance) P-C4' energy: -58.096 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -76.059 Dist. restrs. and SS energy: -136.800 (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: 158 Temperature: 0.950000 Total energy: -1034.009242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.009242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.809242 (E_RNA) where: Base-Base interactions energy: -633.129 where: short stacking energy: -239.075 Base-Backbone interact. energy: -0.404 local terms energy: -267.276969 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -61.764 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -67.521 Dist. restrs. and SS energy: -133.200 (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: 158 Temperature: 1.000000 Total energy: -976.342087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.342087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.542087 (E_RNA) where: Base-Base interactions energy: -573.583 where: short stacking energy: -228.544 Base-Backbone interact. energy: -0.158 local terms energy: -265.800704 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -66.437 Dist. restrs. and SS energy: -136.800 (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: 158 Temperature: 1.050000 Total energy: -939.523180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.523180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.723180 (E_RNA) where: Base-Base interactions energy: -536.157 where: short stacking energy: -239.171 Base-Backbone interact. energy: 0.331 local terms energy: -266.898035 where: bonds (distance) C4'-P energy: -57.707 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -62.433 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -62.510 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -891.508416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.508416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.908416 (E_RNA) where: Base-Base interactions energy: -519.501 where: short stacking energy: -228.741 Base-Backbone interact. energy: -0.415 local terms energy: -241.992171 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -56.068 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -56.961 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: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -819.540974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.540974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.940974 (E_RNA) where: Base-Base interactions energy: -482.045 where: short stacking energy: -193.011 Base-Backbone interact. energy: 3.886 local terms energy: -211.781945 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -791.874749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.874749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.874749 (E_RNA) where: Base-Base interactions energy: -461.707 where: short stacking energy: -186.248 Base-Backbone interact. energy: 1.442 local terms energy: -196.610315 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -786.559057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.559057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.159057 (E_RNA) where: Base-Base interactions energy: -459.808 where: short stacking energy: -177.792 Base-Backbone interact. energy: -0.072 local terms energy: -204.279351 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -35.556 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: 158 Temperature: 1.300000 Total energy: -746.450292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.450292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.250292 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -171.388 Base-Backbone interact. energy: -2.281 local terms energy: -180.676557 where: bonds (distance) C4'-P energy: -35.876 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: -133.200 (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: 158 Temperature: 1.350000 Total energy: -714.792345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.792345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.392345 (E_RNA) where: Base-Base interactions energy: -394.796 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.972 local terms energy: -187.624467 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: -131.400 (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: 159 Temperature: 0.900000 Total energy: -1060.019574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.019574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.219574 (E_RNA) where: Base-Base interactions energy: -649.895 where: short stacking energy: -262.738 Base-Backbone interact. energy: 1.766 local terms energy: -275.090449 where: bonds (distance) C4'-P energy: -53.972 bonds (distance) P-C4' energy: -62.746 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -68.901 Dist. restrs. and SS energy: -136.800 (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: 159 Temperature: 0.950000 Total energy: -1019.037244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.037244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.037244 (E_RNA) where: Base-Base interactions energy: -618.701 where: short stacking energy: -237.852 Base-Backbone interact. energy: -1.879 local terms energy: -263.456871 where: bonds (distance) C4'-P energy: -56.975 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -62.839 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -64.973 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -989.666779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.666779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.866779 (E_RNA) where: Base-Base interactions energy: -587.423 where: short stacking energy: -243.489 Base-Backbone interact. energy: -2.212 local terms energy: -263.232363 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -55.094 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -70.754 Dist. restrs. and SS energy: -136.800 (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: 159 Temperature: 1.050000 Total energy: -931.632999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.632999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.232999 (E_RNA) where: Base-Base interactions energy: -527.481 where: short stacking energy: -212.908 Base-Backbone interact. energy: -0.993 local terms energy: -271.759228 where: bonds (distance) C4'-P energy: -50.970 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -41.877 tors. eta vs tors. theta energy: -61.986 Dist. restrs. and SS energy: -131.400 (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: 159 Temperature: 1.100000 Total energy: -892.130151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.130151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.330151 (E_RNA) where: Base-Base interactions energy: -517.671 where: short stacking energy: -199.256 Base-Backbone interact. energy: 0.685 local terms energy: -238.344293 where: bonds (distance) C4'-P energy: -52.510 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -56.297 Dist. restrs. and SS energy: -136.800 (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: 159 Temperature: 1.150000 Total energy: -818.724982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.724982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.724982 (E_RNA) where: Base-Base interactions energy: -466.743 where: short stacking energy: -184.429 Base-Backbone interact. energy: -1.093 local terms energy: -215.889124 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: -135.000 (S_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: 159 Temperature: 1.200000 Total energy: -791.677918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.677918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.277918 (E_RNA) where: Base-Base interactions energy: -438.568 where: short stacking energy: -178.005 Base-Backbone interact. energy: -0.632 local terms energy: -221.078264 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: -131.400 (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: 159 Temperature: 1.250000 Total energy: -799.344557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.344557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.544557 (E_RNA) where: Base-Base interactions energy: -429.045 where: short stacking energy: -174.366 Base-Backbone interact. energy: -0.469 local terms energy: -233.029804 where: bonds (distance) C4'-P energy: -51.069 bonds (distance) P-C4' energy: -51.734 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: -136.800 (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: 159 Temperature: 1.300000 Total energy: -740.569706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.569706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.769706 (E_RNA) where: Base-Base interactions energy: -416.317 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.763 local terms energy: -195.689180 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: -127.800 (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: 159 Temperature: 1.350000 Total energy: -711.847342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.847342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.847342 (E_RNA) where: Base-Base interactions energy: -389.472 where: short stacking energy: -156.272 Base-Backbone interact. energy: -1.617 local terms energy: -185.758619 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -55.663 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: -135.000 (S_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: 160 Temperature: 0.900000 Total energy: -1049.577239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.577239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.377239 (E_RNA) where: Base-Base interactions energy: -633.607 where: short stacking energy: -255.507 Base-Backbone interact. energy: 0.416 local terms energy: -283.186221 where: bonds (distance) C4'-P energy: -52.524 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -63.210 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -75.960 Dist. restrs. and SS energy: -133.200 (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: 160 Temperature: 0.950000 Total energy: -1020.659878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.659878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.459878 (E_RNA) where: Base-Base interactions energy: -629.184 where: short stacking energy: -259.131 Base-Backbone interact. energy: 1.825 local terms energy: -260.101584 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -68.998 Dist. restrs. and SS energy: -133.200 (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: 160 Temperature: 1.000000 Total energy: -977.773618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.773618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.773618 (E_RNA) where: Base-Base interactions energy: -593.586 where: short stacking energy: -224.826 Base-Backbone interact. energy: -2.754 local terms energy: -246.433395 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -67.665 Dist. restrs. and SS energy: -135.000 (S_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: 160 Temperature: 1.050000 Total energy: -929.353512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.353512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.153512 (E_RNA) where: Base-Base interactions energy: -540.835 where: short stacking energy: -222.254 Base-Backbone interact. energy: -0.530 local terms energy: -254.788134 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -59.358 Dist. restrs. and SS energy: -133.200 (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: 160 Temperature: 1.100000 Total energy: -887.151307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.151307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.351307 (E_RNA) where: Base-Base interactions energy: -503.602 where: short stacking energy: -219.211 Base-Backbone interact. energy: -0.281 local terms energy: -246.468769 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -64.459 Dist. restrs. and SS energy: -136.800 (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: 160 Temperature: 1.150000 Total energy: -824.518495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.518495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.918495 (E_RNA) where: Base-Base interactions energy: -475.156 where: short stacking energy: -196.051 Base-Backbone interact. energy: -1.200 local terms energy: -218.562498 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -49.545 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: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -785.242887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.242887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.442887 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -177.149 Base-Backbone interact. energy: 0.101 local terms energy: -224.999691 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -54.476 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: -136.800 (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: 160 Temperature: 1.250000 Total energy: -746.861732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.861732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.461732 (E_RNA) where: Base-Base interactions energy: -417.871 where: short stacking energy: -163.376 Base-Backbone interact. energy: 8.589 local terms energy: -206.178937 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: -131.400 (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: 160 Temperature: 1.300000 Total energy: -755.376292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.376292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.176292 (E_RNA) where: Base-Base interactions energy: -408.559 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.797 local terms energy: -212.820234 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: -133.200 (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: 160 Temperature: 1.350000 Total energy: -723.343135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.343135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.543135 (E_RNA) where: Base-Base interactions energy: -384.282 where: short stacking energy: -145.193 Base-Backbone interact. energy: -1.282 local terms energy: -200.979155 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1043.272371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.272371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.672371 (E_RNA) where: Base-Base interactions energy: -637.368 where: short stacking energy: -240.977 Base-Backbone interact. energy: 0.331 local terms energy: -276.636208 where: bonds (distance) C4'-P energy: -53.771 bonds (distance) P-C4' energy: -60.512 flat angles C4'-P-C4' energy: -62.503 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -68.593 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: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -994.903135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.903135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.103135 (E_RNA) where: Base-Base interactions energy: -589.292 where: short stacking energy: -247.026 Base-Backbone interact. energy: 1.536 local terms energy: -270.347699 where: bonds (distance) C4'-P energy: -52.220 bonds (distance) P-C4' energy: -48.286 flat angles C4'-P-C4' energy: -62.157 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -66.879 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -991.145137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.145137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.145137 (E_RNA) where: Base-Base interactions energy: -579.660 where: short stacking energy: -235.064 Base-Backbone interact. energy: -1.744 local terms energy: -274.741420 where: bonds (distance) C4'-P energy: -49.400 bonds (distance) P-C4' energy: -56.209 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -65.113 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -908.394217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.394217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.594217 (E_RNA) where: Base-Base interactions energy: -528.016 where: short stacking energy: -218.996 Base-Backbone interact. energy: -0.663 local terms energy: -242.914951 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -55.716 flat angles C4'-P-C4' energy: -56.403 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -903.186069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.186069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.186069 (E_RNA) where: Base-Base interactions energy: -524.295 where: short stacking energy: -222.526 Base-Backbone interact. energy: -2.356 local terms energy: -241.534283 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -62.367 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -826.238361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.238361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.238361 (E_RNA) where: Base-Base interactions energy: -446.032 where: short stacking energy: -180.643 Base-Backbone interact. energy: -1.939 local terms energy: -243.266649 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -53.066 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -786.347143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.347143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.547143 (E_RNA) where: Base-Base interactions energy: -440.682 where: short stacking energy: -170.912 Base-Backbone interact. energy: 0.743 local terms energy: -209.608933 where: bonds (distance) C4'-P energy: -52.458 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -29.004 Dist. restrs. and SS energy: -136.800 (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: 161 Temperature: 1.250000 Total energy: -788.935774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.935774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.535774 (E_RNA) where: Base-Base interactions energy: -449.905 where: short stacking energy: -179.931 Base-Backbone interact. energy: -1.574 local terms energy: -206.056700 where: bonds (distance) C4'-P energy: -51.745 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: -131.400 (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: 161 Temperature: 1.300000 Total energy: -768.270965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.270965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.870965 (E_RNA) where: Base-Base interactions energy: -444.018 where: short stacking energy: -171.868 Base-Backbone interact. energy: 1.978 local terms energy: -194.831199 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: -131.400 (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: 161 Temperature: 1.350000 Total energy: -709.085792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.085792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.485792 (E_RNA) where: Base-Base interactions energy: -392.926 where: short stacking energy: -154.230 Base-Backbone interact. energy: 0.915 local terms energy: -187.474346 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -33.407 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: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1036.453409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.453409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.653409 (E_RNA) where: Base-Base interactions energy: -620.623 where: short stacking energy: -244.988 Base-Backbone interact. energy: -1.569 local terms energy: -277.462081 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -64.240 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -72.336 Dist. restrs. and SS energy: -136.800 (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: 162 Temperature: 0.950000 Total energy: -1040.933192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.933192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.133192 (E_RNA) where: Base-Base interactions energy: -611.508 where: short stacking energy: -238.948 Base-Backbone interact. energy: -2.486 local terms energy: -290.139351 where: bonds (distance) C4'-P energy: -56.479 bonds (distance) P-C4' energy: -62.504 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -69.348 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -971.712474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.712474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.312474 (E_RNA) where: Base-Base interactions energy: -604.931 where: short stacking energy: -230.624 Base-Backbone interact. energy: 1.920 local terms energy: -237.300895 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -61.512 Dist. restrs. and SS energy: -131.400 (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: 162 Temperature: 1.050000 Total energy: -915.947413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.947413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.147413 (E_RNA) where: Base-Base interactions energy: -536.955 where: short stacking energy: -221.660 Base-Backbone interact. energy: -1.567 local terms energy: -240.625111 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -31.539 tors. eta vs tors. theta energy: -56.783 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -881.189395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.189395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.389395 (E_RNA) where: Base-Base interactions energy: -510.752 where: short stacking energy: -208.727 Base-Backbone interact. energy: -0.061 local terms energy: -233.575887 where: bonds (distance) C4'-P energy: -50.166 bonds (distance) P-C4' energy: -41.882 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -55.165 Dist. restrs. and SS energy: -136.800 (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: 162 Temperature: 1.150000 Total energy: -828.888404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.888404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.088404 (E_RNA) where: Base-Base interactions energy: -459.225 where: short stacking energy: -192.583 Base-Backbone interact. energy: -0.961 local terms energy: -231.902643 where: bonds (distance) C4'-P energy: -54.765 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: -136.800 (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: 162 Temperature: 1.200000 Total energy: -807.730069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.730069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.530069 (E_RNA) where: Base-Base interactions energy: -465.432 where: short stacking energy: -200.917 Base-Backbone interact. energy: 0.202 local terms energy: -209.300126 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -765.018076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.018076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.218076 (E_RNA) where: Base-Base interactions energy: -434.718 where: short stacking energy: -175.323 Base-Backbone interact. energy: 0.053 local terms energy: -193.553104 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: -136.800 (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: 162 Temperature: 1.300000 Total energy: -773.755080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.755080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.555080 (E_RNA) where: Base-Base interactions energy: -465.285 where: short stacking energy: -164.722 Base-Backbone interact. energy: 2.711 local terms energy: -177.981119 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: -133.200 (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: 162 Temperature: 1.350000 Total energy: -769.299126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.299126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.499126 (E_RNA) where: Base-Base interactions energy: -448.761 where: short stacking energy: -165.516 Base-Backbone interact. energy: -1.715 local terms energy: -182.023437 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1047.891094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.891094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.291094 (E_RNA) where: Base-Base interactions energy: -643.763 where: short stacking energy: -242.684 Base-Backbone interact. energy: -0.490 local terms energy: -274.038098 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -63.231 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -68.110 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1023.036620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.036620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.836620 (E_RNA) where: Base-Base interactions energy: -619.332 where: short stacking energy: -249.358 Base-Backbone interact. energy: -1.045 local terms energy: -269.459923 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -52.107 flat angles C4'-P-C4' energy: -63.063 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -72.675 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -957.208775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.208775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.008775 (E_RNA) where: Base-Base interactions energy: -564.679 where: short stacking energy: -227.395 Base-Backbone interact. energy: -1.025 local terms energy: -258.305438 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -62.828 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -65.606 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -951.113627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.113627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.913627 (E_RNA) where: Base-Base interactions energy: -560.151 where: short stacking energy: -235.421 Base-Backbone interact. energy: -0.606 local terms energy: -257.156995 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -57.099 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -67.466 Dist. restrs. and SS energy: -133.200 (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: 163 Temperature: 1.100000 Total energy: -882.290258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.290258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.290258 (E_RNA) where: Base-Base interactions energy: -500.912 where: short stacking energy: -198.180 Base-Backbone interact. energy: 0.068 local terms energy: -246.445478 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -855.507293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.507293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.507293 (E_RNA) where: Base-Base interactions energy: -489.584 where: short stacking energy: -189.785 Base-Backbone interact. energy: -0.903 local terms energy: -230.020305 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -804.161000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.161000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.161000 (E_RNA) where: Base-Base interactions energy: -454.467 where: short stacking energy: -173.015 Base-Backbone interact. energy: -0.768 local terms energy: -213.926069 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: -135.000 (S_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: 163 Temperature: 1.250000 Total energy: -779.430232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.430232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.030232 (E_RNA) where: Base-Base interactions energy: -436.034 where: short stacking energy: -179.416 Base-Backbone interact. energy: -0.204 local terms energy: -211.791798 where: bonds (distance) C4'-P energy: -59.374 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -746.812795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.812795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.012795 (E_RNA) where: Base-Base interactions energy: -412.890 where: short stacking energy: -148.077 Base-Backbone interact. energy: -1.066 local terms energy: -196.056825 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: -136.800 (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: 163 Temperature: 1.350000 Total energy: -715.142120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.142120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.942120 (E_RNA) where: Base-Base interactions energy: -409.263 where: short stacking energy: -156.425 Base-Backbone interact. energy: 2.717 local terms energy: -175.395711 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1032.345208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.345208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.745208 (E_RNA) where: Base-Base interactions energy: -619.636 where: short stacking energy: -255.282 Base-Backbone interact. energy: 1.444 local terms energy: -284.553590 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -64.891 flat angles P-C4'-P energy: -43.283 tors. eta vs tors. theta energy: -70.862 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: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1011.336023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.336023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.136023 (E_RNA) where: Base-Base interactions energy: -596.846 where: short stacking energy: -249.223 Base-Backbone interact. energy: -1.943 local terms energy: -279.346710 where: bonds (distance) C4'-P energy: -58.357 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -42.461 tors. eta vs tors. theta energy: -73.481 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -972.193141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.193141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.393141 (E_RNA) where: Base-Base interactions energy: -560.502 where: short stacking energy: -206.510 Base-Backbone interact. energy: -1.721 local terms energy: -273.170919 where: bonds (distance) C4'-P energy: -57.022 bonds (distance) P-C4' energy: -57.558 flat angles C4'-P-C4' energy: -57.410 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -64.556 Dist. restrs. and SS energy: -136.800 (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: 164 Temperature: 1.050000 Total energy: -941.458898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.458898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.458898 (E_RNA) where: Base-Base interactions energy: -572.365 where: short stacking energy: -225.429 Base-Backbone interact. energy: 0.210 local terms energy: -234.303770 where: bonds (distance) C4'-P energy: -49.029 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -59.618 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -63.445 Dist. restrs. and SS energy: -135.000 (S_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: 164 Temperature: 1.100000 Total energy: -887.022609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.022609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.222609 (E_RNA) where: Base-Base interactions energy: -509.918 where: short stacking energy: -209.343 Base-Backbone interact. energy: -0.999 local terms energy: -239.306138 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -59.618 Dist. restrs. and SS energy: -136.800 (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: 164 Temperature: 1.150000 Total energy: -872.548590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.548590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.148590 (E_RNA) where: Base-Base interactions energy: -496.379 where: short stacking energy: -206.149 Base-Backbone interact. energy: -3.611 local terms energy: -241.158148 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: -131.400 (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: 164 Temperature: 1.200000 Total energy: -867.784925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.784925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.584925 (E_RNA) where: Base-Base interactions energy: -503.134 where: short stacking energy: -214.120 Base-Backbone interact. energy: -1.160 local terms energy: -230.291573 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: -133.200 (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: 164 Temperature: 1.250000 Total energy: -783.262956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.262956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.262956 (E_RNA) where: Base-Base interactions energy: -454.238 where: short stacking energy: -174.785 Base-Backbone interact. energy: 0.743 local terms energy: -194.768329 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -734.083288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.083288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.883288 (E_RNA) where: Base-Base interactions energy: -396.209 where: short stacking energy: -155.635 Base-Backbone interact. energy: -0.542 local terms energy: -204.131799 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -47.024 flat angles C4'-P-C4' energy: -58.479 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -727.148511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.148511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.548511 (E_RNA) where: Base-Base interactions energy: -401.116 where: short stacking energy: -149.048 Base-Backbone interact. energy: 2.385 local terms energy: -198.817621 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: -129.600 (S_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: 165 Temperature: 0.900000 Total energy: -1031.277365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.277365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.477365 (E_RNA) where: Base-Base interactions energy: -616.488 where: short stacking energy: -247.356 Base-Backbone interact. energy: -1.540 local terms energy: -276.449485 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -59.565 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -38.351 tors. eta vs tors. theta energy: -74.849 Dist. restrs. and SS energy: -136.800 (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: 165 Temperature: 0.950000 Total energy: -1016.195733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.195733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.395733 (E_RNA) where: Base-Base interactions energy: -604.498 where: short stacking energy: -237.208 Base-Backbone interact. energy: -0.587 local terms energy: -274.311140 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -58.613 flat angles C4'-P-C4' energy: -61.532 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -69.965 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -990.134859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.134859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.334859 (E_RNA) where: Base-Base interactions energy: -604.312 where: short stacking energy: -228.486 Base-Backbone interact. energy: -1.625 local terms energy: -247.398157 where: bonds (distance) C4'-P energy: -52.470 bonds (distance) P-C4' energy: -47.926 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -61.082 Dist. restrs. and SS energy: -136.800 (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: 165 Temperature: 1.050000 Total energy: -913.670141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.670141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.870141 (E_RNA) where: Base-Base interactions energy: -529.648 where: short stacking energy: -206.647 Base-Backbone interact. energy: 5.239 local terms energy: -252.460813 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -44.328 tors. eta vs tors. theta energy: -61.431 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -873.002059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.002059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.602059 (E_RNA) where: Base-Base interactions energy: -516.334 where: short stacking energy: -213.119 Base-Backbone interact. energy: -1.684 local terms energy: -223.583860 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -54.501 Dist. restrs. and SS energy: -131.400 (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: 165 Temperature: 1.150000 Total energy: -888.229482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.229482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.029482 (E_RNA) where: Base-Base interactions energy: -519.397 where: short stacking energy: -206.080 Base-Backbone interact. energy: 0.454 local terms energy: -236.086887 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -36.445 tors. eta vs tors. theta energy: -57.061 Dist. restrs. and SS energy: -133.200 (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: 165 Temperature: 1.200000 Total energy: -818.269107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.269107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.069107 (E_RNA) where: Base-Base interactions energy: -474.142 where: short stacking energy: -194.430 Base-Backbone interact. energy: -2.395 local terms energy: -208.532348 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: -133.200 (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: 165 Temperature: 1.250000 Total energy: -764.485592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.485592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.485592 (E_RNA) where: Base-Base interactions energy: -425.290 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.861 local terms energy: -203.335330 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -735.757877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.757877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.557877 (E_RNA) where: Base-Base interactions energy: -414.098 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.896 local terms energy: -187.563947 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -747.414671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.414671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.814671 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -156.822 Base-Backbone interact. energy: -1.335 local terms energy: -190.997848 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -26.325 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: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1028.094456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.094456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.694456 (E_RNA) where: Base-Base interactions energy: -613.781 where: short stacking energy: -245.156 Base-Backbone interact. energy: -1.711 local terms energy: -281.202815 where: bonds (distance) C4'-P energy: -60.394 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -68.509 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -69.554 Dist. restrs. and SS energy: -131.400 (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: 166 Temperature: 0.950000 Total energy: -1001.085333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.085333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.285333 (E_RNA) where: Base-Base interactions energy: -594.071 where: short stacking energy: -240.068 Base-Backbone interact. energy: -0.813 local terms energy: -269.400844 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -70.367 Dist. restrs. and SS energy: -136.800 (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: 166 Temperature: 1.000000 Total energy: -960.691986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.691986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.691986 (E_RNA) where: Base-Base interactions energy: -570.239 where: short stacking energy: -212.190 Base-Backbone interact. energy: 0.991 local terms energy: -256.444573 where: bonds (distance) C4'-P energy: -52.709 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -58.207 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -58.046 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -939.784150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.784150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.984150 (E_RNA) where: Base-Base interactions energy: -560.810 where: short stacking energy: -222.088 Base-Backbone interact. energy: -1.241 local terms energy: -240.932582 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -54.094 Dist. restrs. and SS energy: -136.800 (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: 166 Temperature: 1.100000 Total energy: -895.370391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.370391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.370391 (E_RNA) where: Base-Base interactions energy: -502.684 where: short stacking energy: -215.035 Base-Backbone interact. energy: -0.631 local terms energy: -257.055491 where: bonds (distance) C4'-P energy: -46.426 bonds (distance) P-C4' energy: -56.768 flat angles C4'-P-C4' energy: -55.324 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -60.120 Dist. restrs. and SS energy: -135.000 (S_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: 166 Temperature: 1.150000 Total energy: -851.458391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.458391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.258391 (E_RNA) where: Base-Base interactions energy: -496.359 where: short stacking energy: -194.646 Base-Backbone interact. energy: 2.698 local terms energy: -224.597594 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -54.307 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: -133.200 (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: 166 Temperature: 1.200000 Total energy: -830.127144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.127144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.927144 (E_RNA) where: Base-Base interactions energy: -463.229 where: short stacking energy: -190.359 Base-Backbone interact. energy: 3.185 local terms energy: -236.883240 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -43.882 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: -133.200 (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: 166 Temperature: 1.250000 Total energy: -794.981961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.981961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.981961 (E_RNA) where: Base-Base interactions energy: -451.618 where: short stacking energy: -171.921 Base-Backbone interact. energy: -1.642 local terms energy: -206.722040 where: bonds (distance) C4'-P energy: -52.635 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: -135.000 (S_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: 166 Temperature: 1.300000 Total energy: -754.775347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.775347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.575347 (E_RNA) where: Base-Base interactions energy: -419.245 where: short stacking energy: -159.526 Base-Backbone interact. energy: 4.997 local terms energy: -207.326830 where: bonds (distance) C4'-P energy: -48.891 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: -133.200 (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: 166 Temperature: 1.350000 Total energy: -726.696613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.696613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.696613 (E_RNA) where: Base-Base interactions energy: -410.429 where: short stacking energy: -164.041 Base-Backbone interact. energy: -2.754 local terms energy: -178.513419 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: -135.000 (S_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: 167 Temperature: 0.900000 Total energy: -1033.682155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.682155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.682155 (E_RNA) where: Base-Base interactions energy: -635.544 where: short stacking energy: -262.296 Base-Backbone interact. energy: 0.402 local terms energy: -263.540705 where: bonds (distance) C4'-P energy: -51.447 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -42.222 tors. eta vs tors. theta energy: -66.521 Dist. restrs. and SS energy: -135.000 (S_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: 167 Temperature: 0.950000 Total energy: -1011.135161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.135161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.935161 (E_RNA) where: Base-Base interactions energy: -583.464 where: short stacking energy: -229.267 Base-Backbone interact. energy: -2.290 local terms energy: -292.180534 where: bonds (distance) C4'-P energy: -59.447 bonds (distance) P-C4' energy: -61.658 flat angles C4'-P-C4' energy: -58.236 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -73.096 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -947.522629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.522629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.522629 (E_RNA) where: Base-Base interactions energy: -547.060 where: short stacking energy: -229.603 Base-Backbone interact. energy: -0.445 local terms energy: -265.017766 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -59.626 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -61.008 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -941.480916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.480916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.680916 (E_RNA) where: Base-Base interactions energy: -573.662 where: short stacking energy: -228.647 Base-Backbone interact. energy: -0.291 local terms energy: -230.728576 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -51.271 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -55.814 Dist. restrs. and SS energy: -136.800 (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: 167 Temperature: 1.100000 Total energy: -904.354458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.354458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.554458 (E_RNA) where: Base-Base interactions energy: -511.619 where: short stacking energy: -227.562 Base-Backbone interact. energy: -0.759 local terms energy: -255.176556 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -45.796 flat angles C4'-P-C4' energy: -52.223 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -70.753 Dist. restrs. and SS energy: -136.800 (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: -841.125901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.125901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.125901 (E_RNA) where: Base-Base interactions energy: -499.501 where: short stacking energy: -210.918 Base-Backbone interact. energy: -1.221 local terms energy: -205.403777 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: -135.000 (S_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: 167 Temperature: 1.200000 Total energy: -819.345871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.345871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.145871 (E_RNA) where: Base-Base interactions energy: -476.777 where: short stacking energy: -193.006 Base-Backbone interact. energy: -0.825 local terms energy: -208.543911 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -52.289 flat angles C4'-P-C4' energy: -49.195 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -53.263 Dist. restrs. and SS energy: -133.200 (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: 167 Temperature: 1.250000 Total energy: -804.906916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.906916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.306916 (E_RNA) where: Base-Base interactions energy: -463.214 where: short stacking energy: -184.156 Base-Backbone interact. energy: -0.721 local terms energy: -211.371951 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -42.259 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: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -736.122048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.122048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.922048 (E_RNA) where: Base-Base interactions energy: -419.789 where: short stacking energy: -174.580 Base-Backbone interact. energy: 0.228 local terms energy: -183.360895 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: -133.200 (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: 167 Temperature: 1.350000 Total energy: -743.326409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.326409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.326409 (E_RNA) where: Base-Base interactions energy: -408.927 where: short stacking energy: -161.983 Base-Backbone interact. energy: 2.653 local terms energy: -202.052772 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: -135.000 (S_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: 168 Temperature: 0.900000 Total energy: -1038.783535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.783535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.583535 (E_RNA) where: Base-Base interactions energy: -628.434 where: short stacking energy: -255.343 Base-Backbone interact. energy: 1.406 local terms energy: -278.555073 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -56.743 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -41.783 tors. eta vs tors. theta energy: -72.951 Dist. restrs. and SS energy: -133.200 (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: 168 Temperature: 0.950000 Total energy: -1026.863327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.863327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.063327 (E_RNA) where: Base-Base interactions energy: -619.095 where: short stacking energy: -250.993 Base-Backbone interact. energy: -0.163 local terms energy: -270.804672 where: bonds (distance) C4'-P energy: -54.807 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -64.082 Dist. restrs. and SS energy: -136.800 (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: 168 Temperature: 1.000000 Total energy: -945.357090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.357090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.557090 (E_RNA) where: Base-Base interactions energy: -564.634 where: short stacking energy: -235.712 Base-Backbone interact. energy: 1.952 local terms energy: -254.875211 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -38.573 tors. eta vs tors. theta energy: -59.195 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: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -937.962203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.962203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.762203 (E_RNA) where: Base-Base interactions energy: -554.003 where: short stacking energy: -223.183 Base-Backbone interact. energy: -2.421 local terms energy: -248.338199 where: bonds (distance) C4'-P energy: -53.681 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -54.364 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -63.811 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -910.952995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.952995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.152995 (E_RNA) where: Base-Base interactions energy: -544.724 where: short stacking energy: -215.967 Base-Backbone interact. energy: -0.762 local terms energy: -228.667021 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -63.040 Dist. restrs. and SS energy: -136.800 (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: -872.766882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.766882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.766882 (E_RNA) where: Base-Base interactions energy: -499.382 where: short stacking energy: -219.448 Base-Backbone interact. energy: 0.298 local terms energy: -238.682440 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -54.620 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -56.045 Dist. restrs. and SS energy: -135.000 (S_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: 168 Temperature: 1.200000 Total energy: -827.229131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.229131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.229131 (E_RNA) where: Base-Base interactions energy: -479.669 where: short stacking energy: -188.381 Base-Backbone interact. energy: -1.255 local terms energy: -211.305376 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: -135.000 (S_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: -788.179788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.179788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.379788 (E_RNA) where: Base-Base interactions energy: -459.779 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.150 local terms energy: -191.450730 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -55.747 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: -136.800 (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: 168 Temperature: 1.300000 Total energy: -754.166780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.166780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.366780 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -168.330 Base-Backbone interact. energy: -0.724 local terms energy: -177.226724 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -725.954738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.954738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.354738 (E_RNA) where: Base-Base interactions energy: -418.373 where: short stacking energy: -151.242 Base-Backbone interact. energy: -1.159 local terms energy: -176.822490 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -31.628 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: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1029.991744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.991744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.591744 (E_RNA) where: Base-Base interactions energy: -604.181 where: short stacking energy: -240.703 Base-Backbone interact. energy: -1.320 local terms energy: -293.090531 where: bonds (distance) C4'-P energy: -64.032 bonds (distance) P-C4' energy: -57.379 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -75.750 Dist. restrs. and SS energy: -131.400 (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: 169 Temperature: 0.950000 Total energy: -1039.832556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.832556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.832556 (E_RNA) where: Base-Base interactions energy: -630.141 where: short stacking energy: -247.895 Base-Backbone interact. energy: 0.425 local terms energy: -275.117047 where: bonds (distance) C4'-P energy: -60.274 bonds (distance) P-C4' energy: -50.080 flat angles C4'-P-C4' energy: -57.465 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -69.188 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -951.655421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.655421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.655421 (E_RNA) where: Base-Base interactions energy: -554.976 where: short stacking energy: -233.079 Base-Backbone interact. energy: -0.350 local terms energy: -261.329394 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -55.114 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -62.194 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -944.682957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.682957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.682957 (E_RNA) where: Base-Base interactions energy: -562.449 where: short stacking energy: -211.088 Base-Backbone interact. energy: -2.155 local terms energy: -245.078728 where: bonds (distance) C4'-P energy: -53.127 bonds (distance) P-C4' energy: -53.913 flat angles C4'-P-C4' energy: -61.762 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: -135.000 (S_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: 169 Temperature: 1.100000 Total energy: -911.474093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.474093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.474093 (E_RNA) where: Base-Base interactions energy: -523.957 where: short stacking energy: -220.753 Base-Backbone interact. energy: -0.707 local terms energy: -251.810232 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -54.873 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -37.263 tors. eta vs tors. theta energy: -67.770 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -852.752363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.752363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.752363 (E_RNA) where: Base-Base interactions energy: -490.039 where: short stacking energy: -196.938 Base-Backbone interact. energy: 5.093 local terms energy: -232.806079 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -55.234 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: -135.000 (S_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: 169 Temperature: 1.200000 Total energy: -847.982560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.982560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.582560 (E_RNA) where: Base-Base interactions energy: -490.352 where: short stacking energy: -193.808 Base-Backbone interact. energy: -0.437 local terms energy: -225.793974 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -39.545 tors. eta vs tors. theta energy: -57.854 Dist. restrs. and SS energy: -131.400 (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: 169 Temperature: 1.250000 Total energy: -798.321784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.321784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.321784 (E_RNA) where: Base-Base interactions energy: -465.302 where: short stacking energy: -175.002 Base-Backbone interact. energy: 0.036 local terms energy: -198.055756 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -52.662 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: -135.000 (S_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: 169 Temperature: 1.300000 Total energy: -780.591220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.591220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.591220 (E_RNA) where: Base-Base interactions energy: -442.027 where: short stacking energy: -161.870 Base-Backbone interact. energy: -1.048 local terms energy: -202.515875 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -58.231 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -684.835055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.835055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.835055 (E_RNA) where: Base-Base interactions energy: -379.114 where: short stacking energy: -164.093 Base-Backbone interact. energy: 0.598 local terms energy: -189.318840 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -31.730 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: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1027.662078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.662078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.862078 (E_RNA) where: Base-Base interactions energy: -605.589 where: short stacking energy: -240.886 Base-Backbone interact. energy: -1.910 local terms energy: -283.362932 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -65.131 flat angles C4'-P-C4' energy: -54.874 flat angles P-C4'-P energy: -40.752 tors. eta vs tors. theta energy: -69.392 Dist. restrs. and SS energy: -136.800 (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: 170 Temperature: 0.950000 Total energy: -1007.731013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.731013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.731013 (E_RNA) where: Base-Base interactions energy: -599.748 where: short stacking energy: -249.071 Base-Backbone interact. energy: 0.462 local terms energy: -273.445623 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -60.541 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -70.429 Dist. restrs. and SS energy: -135.000 (S_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: 170 Temperature: 1.000000 Total energy: -945.049067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.049067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.049067 (E_RNA) where: Base-Base interactions energy: -545.206 where: short stacking energy: -227.077 Base-Backbone interact. energy: -1.779 local terms energy: -263.064344 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -59.772 flat angles C4'-P-C4' energy: -60.116 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -60.324 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -959.360509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.360509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.160509 (E_RNA) where: Base-Base interactions energy: -578.389 where: short stacking energy: -220.975 Base-Backbone interact. energy: -1.237 local terms energy: -246.533886 where: bonds (distance) C4'-P energy: -50.469 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -52.226 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -912.689742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.689742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.689742 (E_RNA) where: Base-Base interactions energy: -536.440 where: short stacking energy: -217.348 Base-Backbone interact. energy: -0.641 local terms energy: -240.608440 where: bonds (distance) C4'-P energy: -48.469 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -65.971 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -860.870402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.870402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.470402 (E_RNA) where: Base-Base interactions energy: -486.883 where: short stacking energy: -206.260 Base-Backbone interact. energy: -1.249 local terms energy: -241.337755 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -40.329 tors. eta vs tors. theta energy: -55.937 Dist. restrs. and SS energy: -131.400 (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: 170 Temperature: 1.200000 Total energy: -842.097665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.097665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.897665 (E_RNA) where: Base-Base interactions energy: -487.349 where: short stacking energy: -190.862 Base-Backbone interact. energy: 0.018 local terms energy: -221.566966 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: -133.200 (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: 170 Temperature: 1.250000 Total energy: -780.676149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.676149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.876149 (E_RNA) where: Base-Base interactions energy: -429.181 where: short stacking energy: -161.746 Base-Backbone interact. energy: -1.487 local terms energy: -213.207650 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: -136.800 (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: 170 Temperature: 1.300000 Total energy: -760.585581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.585581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.785581 (E_RNA) where: Base-Base interactions energy: -440.191 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.661 local terms energy: -182.933141 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -682.305246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.305246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.105246 (E_RNA) where: Base-Base interactions energy: -367.472 where: short stacking energy: -153.554 Base-Backbone interact. energy: -0.236 local terms energy: -199.397300 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -23.563 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: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1054.482248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.482248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.682248 (E_RNA) where: Base-Base interactions energy: -631.922 where: short stacking energy: -274.638 Base-Backbone interact. energy: -0.256 local terms energy: -285.504220 where: bonds (distance) C4'-P energy: -54.944 bonds (distance) P-C4' energy: -55.435 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -41.906 tors. eta vs tors. theta energy: -72.079 Dist. restrs. and SS energy: -136.800 (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: 171 Temperature: 0.950000 Total energy: -1027.746143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.746143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.546143 (E_RNA) where: Base-Base interactions energy: -603.971 where: short stacking energy: -253.230 Base-Backbone interact. energy: -2.148 local terms energy: -288.427835 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -60.021 flat angles C4'-P-C4' energy: -63.789 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -70.707 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -939.304901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.304901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.304901 (E_RNA) where: Base-Base interactions energy: -540.188 where: short stacking energy: -221.887 Base-Backbone interact. energy: -2.141 local terms energy: -261.976600 where: bonds (distance) C4'-P energy: -52.997 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -47.321 tors. eta vs tors. theta energy: -53.061 Dist. restrs. and SS energy: -135.000 (S_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: 171 Temperature: 1.050000 Total energy: -900.459868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.459868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.659868 (E_RNA) where: Base-Base interactions energy: -530.977 where: short stacking energy: -220.689 Base-Backbone interact. energy: 0.161 local terms energy: -232.843762 where: bonds (distance) C4'-P energy: -46.396 bonds (distance) P-C4' energy: -54.158 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: -136.800 (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: 171 Temperature: 1.100000 Total energy: -915.556719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.556719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.756719 (E_RNA) where: Base-Base interactions energy: -535.453 where: short stacking energy: -194.038 Base-Backbone interact. energy: -1.235 local terms energy: -242.068048 where: bonds (distance) C4'-P energy: -52.346 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -56.324 Dist. restrs. and SS energy: -136.800 (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: 171 Temperature: 1.150000 Total energy: -875.308884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.308884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.308884 (E_RNA) where: Base-Base interactions energy: -522.308 where: short stacking energy: -233.018 Base-Backbone interact. energy: 0.770 local terms energy: -218.771664 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -56.244 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -771.664197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.664197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.064197 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -142.589 Base-Backbone interact. energy: -3.788 local terms energy: -210.102434 where: bonds (distance) C4'-P energy: -48.532 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: -129.600 (S_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: 171 Temperature: 1.250000 Total energy: -764.086154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.086154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.286154 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -168.559 Base-Backbone interact. energy: -1.050 local terms energy: -201.044135 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -57.765 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -770.793337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.793337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.793337 (E_RNA) where: Base-Base interactions energy: -435.931 where: short stacking energy: -173.119 Base-Backbone interact. energy: 0.440 local terms energy: -200.302581 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -688.075238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.075238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.475238 (E_RNA) where: Base-Base interactions energy: -377.911 where: short stacking energy: -134.144 Base-Backbone interact. energy: -2.378 local terms energy: -187.186533 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -25.280 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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1029.081392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.081392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.281392 (E_RNA) where: Base-Base interactions energy: -609.018 where: short stacking energy: -259.337 Base-Backbone interact. energy: 1.521 local terms energy: -293.784496 where: bonds (distance) C4'-P energy: -58.946 bonds (distance) P-C4' energy: -62.751 flat angles C4'-P-C4' energy: -60.777 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -69.141 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: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1018.542733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.542733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.142733 (E_RNA) where: Base-Base interactions energy: -610.900 where: short stacking energy: -242.328 Base-Backbone interact. energy: -1.021 local terms energy: -275.221268 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -61.645 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -72.470 Dist. restrs. and SS energy: -131.400 (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: 172 Temperature: 1.000000 Total energy: -930.297366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.297366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.297366 (E_RNA) where: Base-Base interactions energy: -549.607 where: short stacking energy: -222.965 Base-Backbone interact. energy: 5.834 local terms energy: -251.524424 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -913.224770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.224770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.424770 (E_RNA) where: Base-Base interactions energy: -527.221 where: short stacking energy: -210.826 Base-Backbone interact. energy: -0.802 local terms energy: -248.401740 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -56.319 flat angles P-C4'-P energy: -44.693 tors. eta vs tors. theta energy: -56.765 Dist. restrs. and SS energy: -136.800 (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: 172 Temperature: 1.100000 Total energy: -885.503414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.503414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.703414 (E_RNA) where: Base-Base interactions energy: -520.214 where: short stacking energy: -191.713 Base-Backbone interact. energy: -0.946 local terms energy: -236.544023 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -56.245 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -46.210 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: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -861.568685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.568685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.568685 (E_RNA) where: Base-Base interactions energy: -495.107 where: short stacking energy: -185.946 Base-Backbone interact. energy: 1.524 local terms energy: -232.985644 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -55.820 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -828.477805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.477805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.077805 (E_RNA) where: Base-Base interactions energy: -460.843 where: short stacking energy: -180.416 Base-Backbone interact. energy: -0.794 local terms energy: -235.440102 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: -131.400 (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: 172 Temperature: 1.250000 Total energy: -745.599695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.599695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.799695 (E_RNA) where: Base-Base interactions energy: -420.431 where: short stacking energy: -152.051 Base-Backbone interact. energy: 0.413 local terms energy: -188.781443 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -39.837 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -750.532728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.532728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.532728 (E_RNA) where: Base-Base interactions energy: -444.210 where: short stacking energy: -179.771 Base-Backbone interact. energy: 2.387 local terms energy: -182.709094 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -35.167 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: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -696.569473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.569473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.569473 (E_RNA) where: Base-Base interactions energy: -405.118 where: short stacking energy: -162.448 Base-Backbone interact. energy: 1.793 local terms energy: -185.244043 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -29.447 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: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1020.885549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.885549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.085549 (E_RNA) where: Base-Base interactions energy: -613.536 where: short stacking energy: -243.184 Base-Backbone interact. energy: -2.034 local terms energy: -268.516165 where: bonds (distance) C4'-P energy: -54.762 bonds (distance) P-C4' energy: -52.883 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -74.054 Dist. restrs. and SS energy: -136.800 (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: 173 Temperature: 0.950000 Total energy: -994.527015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.527015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.527015 (E_RNA) where: Base-Base interactions energy: -595.015 where: short stacking energy: -224.178 Base-Backbone interact. energy: -0.484 local terms energy: -264.027725 where: bonds (distance) C4'-P energy: -55.589 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -66.039 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -942.014001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.014001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.214001 (E_RNA) where: Base-Base interactions energy: -549.322 where: short stacking energy: -214.574 Base-Backbone interact. energy: -3.521 local terms energy: -252.370378 where: bonds (distance) C4'-P energy: -53.599 bonds (distance) P-C4' energy: -55.698 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -52.790 Dist. restrs. and SS energy: -136.800 (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: 173 Temperature: 1.050000 Total energy: -929.425221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.425221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.225221 (E_RNA) where: Base-Base interactions energy: -562.383 where: short stacking energy: -224.217 Base-Backbone interact. energy: -0.554 local terms energy: -233.287866 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -59.196 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -874.210803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.210803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.210803 (E_RNA) where: Base-Base interactions energy: -513.817 where: short stacking energy: -201.214 Base-Backbone interact. energy: -0.797 local terms energy: -224.595914 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -814.740786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.740786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.940786 (E_RNA) where: Base-Base interactions energy: -482.599 where: short stacking energy: -177.073 Base-Backbone interact. energy: 0.350 local terms energy: -195.691796 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: -136.800 (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: 173 Temperature: 1.200000 Total energy: -816.381647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.381647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.381647 (E_RNA) where: Base-Base interactions energy: -459.256 where: short stacking energy: -189.371 Base-Backbone interact. energy: -1.104 local terms energy: -221.020985 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: -135.000 (S_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: 173 Temperature: 1.250000 Total energy: -788.027216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.027216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.427216 (E_RNA) where: Base-Base interactions energy: -441.676 where: short stacking energy: -167.644 Base-Backbone interact. energy: -2.044 local terms energy: -214.707692 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: -129.600 (S_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: 173 Temperature: 1.300000 Total energy: -718.431371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.431371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.231371 (E_RNA) where: Base-Base interactions energy: -425.930 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.451 local terms energy: -158.850470 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -726.032702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.032702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.432702 (E_RNA) where: Base-Base interactions energy: -407.329 where: short stacking energy: -152.869 Base-Backbone interact. energy: 2.565 local terms energy: -191.668492 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -49.501 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -32.136 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: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1036.531957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.531957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.931957 (E_RNA) where: Base-Base interactions energy: -628.356 where: short stacking energy: -250.587 Base-Backbone interact. energy: -1.468 local terms energy: -277.107590 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -43.222 tors. eta vs tors. theta energy: -69.606 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -984.983121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.983121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.183121 (E_RNA) where: Base-Base interactions energy: -577.754 where: short stacking energy: -239.254 Base-Backbone interact. energy: -1.845 local terms energy: -268.584562 where: bonds (distance) C4'-P energy: -50.811 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -56.210 flat angles P-C4'-P energy: -41.872 tors. eta vs tors. theta energy: -68.248 Dist. restrs. and SS energy: -136.800 (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: 174 Temperature: 1.000000 Total energy: -959.211898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.211898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.211898 (E_RNA) where: Base-Base interactions energy: -555.856 where: short stacking energy: -236.699 Base-Backbone interact. energy: 1.499 local terms energy: -269.854719 where: bonds (distance) C4'-P energy: -53.460 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -62.355 flat angles P-C4'-P energy: -38.039 tors. eta vs tors. theta energy: -64.355 Dist. restrs. and SS energy: -135.000 (S_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: -918.120247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.120247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.120247 (E_RNA) where: Base-Base interactions energy: -533.847 where: short stacking energy: -208.494 Base-Backbone interact. energy: 0.759 local terms energy: -250.032585 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -57.651 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -915.727234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.727234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.727234 (E_RNA) where: Base-Base interactions energy: -548.488 where: short stacking energy: -215.326 Base-Backbone interact. energy: -1.808 local terms energy: -230.431142 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -59.024 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -839.073609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.073609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.673609 (E_RNA) where: Base-Base interactions energy: -485.306 where: short stacking energy: -186.770 Base-Backbone interact. energy: -1.180 local terms energy: -221.187446 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: -131.400 (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: 174 Temperature: 1.200000 Total energy: -817.310223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.310223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.710223 (E_RNA) where: Base-Base interactions energy: -463.284 where: short stacking energy: -179.114 Base-Backbone interact. energy: -0.887 local terms energy: -223.539217 where: bonds (distance) C4'-P energy: -49.539 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -795.288652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.288652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.488652 (E_RNA) where: Base-Base interactions energy: -446.277 where: short stacking energy: -175.505 Base-Backbone interact. energy: 3.715 local terms energy: -215.926449 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -685.324565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.324565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.924565 (E_RNA) where: Base-Base interactions energy: -375.838 where: short stacking energy: -159.891 Base-Backbone interact. energy: -0.627 local terms energy: -195.459196 where: bonds (distance) C4'-P energy: -54.988 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -29.298 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: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -710.141188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.141188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.941188 (E_RNA) where: Base-Base interactions energy: -385.185 where: short stacking energy: -141.166 Base-Backbone interact. energy: 2.158 local terms energy: -193.914105 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: -133.200 (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: 175 Temperature: 0.900000 Total energy: -1042.057402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.057402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.257402 (E_RNA) where: Base-Base interactions energy: -637.867 where: short stacking energy: -253.006 Base-Backbone interact. energy: -1.859 local terms energy: -265.530853 where: bonds (distance) C4'-P energy: -55.060 bonds (distance) P-C4' energy: -56.136 flat angles C4'-P-C4' energy: -50.419 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -71.685 Dist. restrs. and SS energy: -136.800 (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: 175 Temperature: 0.950000 Total energy: -991.742445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.742445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.142445 (E_RNA) where: Base-Base interactions energy: -595.642 where: short stacking energy: -231.214 Base-Backbone interact. energy: 0.078 local terms energy: -266.578771 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -43.954 tors. eta vs tors. theta energy: -68.028 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: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -960.771900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.771900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.571900 (E_RNA) where: Base-Base interactions energy: -556.683 where: short stacking energy: -241.442 Base-Backbone interact. energy: -1.852 local terms energy: -269.036940 where: bonds (distance) C4'-P energy: -51.298 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -57.274 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -67.100 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -936.992200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.992200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.792200 (E_RNA) where: Base-Base interactions energy: -558.795 where: short stacking energy: -235.820 Base-Backbone interact. energy: -1.499 local terms energy: -243.498391 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -888.257629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.257629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.257629 (E_RNA) where: Base-Base interactions energy: -513.953 where: short stacking energy: -220.650 Base-Backbone interact. energy: -0.058 local terms energy: -239.246975 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -56.913 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -860.547751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.547751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.547751 (E_RNA) where: Base-Base interactions energy: -493.580 where: short stacking energy: -184.426 Base-Backbone interact. energy: -2.686 local terms energy: -229.281676 where: bonds (distance) C4'-P energy: -51.297 bonds (distance) P-C4' energy: -54.124 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -822.606077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.606077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.406077 (E_RNA) where: Base-Base interactions energy: -493.372 where: short stacking energy: -178.972 Base-Backbone interact. energy: -0.894 local terms energy: -195.140092 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: -133.200 (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: 175 Temperature: 1.250000 Total energy: -803.138117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.138117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.938117 (E_RNA) where: Base-Base interactions energy: -454.460 where: short stacking energy: -190.459 Base-Backbone interact. energy: 0.166 local terms energy: -215.644044 where: bonds (distance) C4'-P energy: -50.466 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -43.229 Dist. restrs. and SS energy: -133.200 (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: 175 Temperature: 1.300000 Total energy: -714.538902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.538902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.138902 (E_RNA) where: Base-Base interactions energy: -395.693 where: short stacking energy: -165.638 Base-Backbone interact. energy: -1.149 local terms energy: -195.296831 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -39.162 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: 175 Temperature: 1.350000 Total energy: -720.253208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.253208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.053208 (E_RNA) where: Base-Base interactions energy: -396.096 where: short stacking energy: -152.838 Base-Backbone interact. energy: 2.122 local terms energy: -193.079039 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: -133.200 (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: 176 Temperature: 0.900000 Total energy: -1040.394515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.394515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.394515 (E_RNA) where: Base-Base interactions energy: -637.039 where: short stacking energy: -239.805 Base-Backbone interact. energy: -0.706 local terms energy: -267.649911 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -61.293 Dist. restrs. and SS energy: -135.000 (S_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: 176 Temperature: 0.950000 Total energy: -986.988749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.988749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.988749 (E_RNA) where: Base-Base interactions energy: -588.532 where: short stacking energy: -242.464 Base-Backbone interact. energy: 1.057 local terms energy: -264.514120 where: bonds (distance) C4'-P energy: -64.194 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -43.873 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -66.267 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -961.095010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.095010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.095010 (E_RNA) where: Base-Base interactions energy: -560.153 where: short stacking energy: -230.451 Base-Backbone interact. energy: -1.956 local terms energy: -263.985465 where: bonds (distance) C4'-P energy: -55.668 bonds (distance) P-C4' energy: -56.456 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -62.510 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -924.847903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.847903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.847903 (E_RNA) where: Base-Base interactions energy: -534.660 where: short stacking energy: -201.156 Base-Backbone interact. energy: -1.029 local terms energy: -254.159178 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -59.112 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -895.736685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.736685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.336685 (E_RNA) where: Base-Base interactions energy: -520.032 where: short stacking energy: -213.104 Base-Backbone interact. energy: -1.779 local terms energy: -242.525679 where: bonds (distance) C4'-P energy: -50.285 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -59.130 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -57.966 Dist. restrs. and SS energy: -131.400 (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: 176 Temperature: 1.150000 Total energy: -871.687294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.687294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.687294 (E_RNA) where: Base-Base interactions energy: -512.675 where: short stacking energy: -207.469 Base-Backbone interact. energy: 6.204 local terms energy: -230.215991 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: -135.000 (S_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: 176 Temperature: 1.200000 Total energy: -813.310086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.310086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.310086 (E_RNA) where: Base-Base interactions energy: -464.247 where: short stacking energy: -201.663 Base-Backbone interact. energy: -1.515 local terms energy: -212.548158 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -794.385051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.385051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.985051 (E_RNA) where: Base-Base interactions energy: -457.904 where: short stacking energy: -181.172 Base-Backbone interact. energy: -0.575 local terms energy: -204.506492 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: -131.400 (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: -727.879996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.879996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.479996 (E_RNA) where: Base-Base interactions energy: -412.400 where: short stacking energy: -151.420 Base-Backbone interact. energy: -0.716 local terms energy: -183.364286 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -688.571867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.571867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.371867 (E_RNA) where: Base-Base interactions energy: -382.184 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.922 local terms energy: -190.265606 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -30.928 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: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1048.507420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.507420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.507420 (E_RNA) where: Base-Base interactions energy: -649.193 where: short stacking energy: -247.492 Base-Backbone interact. energy: -0.988 local terms energy: -263.326831 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -52.099 flat angles C4'-P-C4' energy: -58.968 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -67.613 Dist. restrs. and SS energy: -135.000 (S_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: 177 Temperature: 0.950000 Total energy: -1020.609767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.609767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.809767 (E_RNA) where: Base-Base interactions energy: -603.626 where: short stacking energy: -240.656 Base-Backbone interact. energy: -1.585 local terms energy: -278.598744 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -57.990 flat angles C4'-P-C4' energy: -61.438 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -72.468 Dist. restrs. and SS energy: -136.800 (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: 177 Temperature: 1.000000 Total energy: -956.903410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.903410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.903410 (E_RNA) where: Base-Base interactions energy: -563.701 where: short stacking energy: -228.799 Base-Backbone interact. energy: -1.314 local terms energy: -256.887610 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -55.834 flat angles C4'-P-C4' energy: -57.066 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -61.970 Dist. restrs. and SS energy: -135.000 (S_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: 177 Temperature: 1.050000 Total energy: -905.461376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.461376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.661376 (E_RNA) where: Base-Base interactions energy: -539.144 where: short stacking energy: -220.568 Base-Backbone interact. energy: 6.210 local terms energy: -235.727639 where: bonds (distance) C4'-P energy: -46.239 bonds (distance) P-C4' energy: -59.616 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: -136.800 (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: 177 Temperature: 1.100000 Total energy: -930.857995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.857995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.857995 (E_RNA) where: Base-Base interactions energy: -547.231 where: short stacking energy: -224.630 Base-Backbone interact. energy: 1.289 local terms energy: -249.916244 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -60.622 flat angles C4'-P-C4' energy: -51.000 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -62.087 Dist. restrs. and SS energy: -135.000 (S_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: 177 Temperature: 1.150000 Total energy: -857.745884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.745884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.545884 (E_RNA) where: Base-Base interactions energy: -486.504 where: short stacking energy: -184.622 Base-Backbone interact. energy: -2.872 local terms energy: -235.169053 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: -133.200 (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: 177 Temperature: 1.200000 Total energy: -785.541809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.541809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.741809 (E_RNA) where: Base-Base interactions energy: -433.906 where: short stacking energy: -175.696 Base-Backbone interact. energy: -0.366 local terms energy: -214.468942 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -49.287 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: -136.800 (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: 177 Temperature: 1.250000 Total energy: -816.854467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.854467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.254467 (E_RNA) where: Base-Base interactions energy: -468.165 where: short stacking energy: -182.480 Base-Backbone interact. energy: -1.485 local terms energy: -217.603633 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -48.466 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: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -734.825452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.825452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.825452 (E_RNA) where: Base-Base interactions energy: -411.748 where: short stacking energy: -148.589 Base-Backbone interact. energy: 1.134 local terms energy: -189.211000 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -679.691293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.691293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.491293 (E_RNA) where: Base-Base interactions energy: -356.158 where: short stacking energy: -143.516 Base-Backbone interact. energy: -1.191 local terms energy: -207.142867 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -52.539 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -36.251 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: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1053.783402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.783402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.583402 (E_RNA) where: Base-Base interactions energy: -639.669 where: short stacking energy: -247.187 Base-Backbone interact. energy: 0.700 local terms energy: -281.614479 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -55.230 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -39.923 tors. eta vs tors. theta energy: -69.590 Dist. restrs. and SS energy: -133.200 (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: 178 Temperature: 0.950000 Total energy: -997.659802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.659802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.659802 (E_RNA) where: Base-Base interactions energy: -582.242 where: short stacking energy: -237.828 Base-Backbone interact. energy: -1.124 local terms energy: -279.294253 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -68.840 Dist. restrs. and SS energy: -135.000 (S_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: 178 Temperature: 1.000000 Total energy: -953.487004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.487004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.687004 (E_RNA) where: Base-Base interactions energy: -547.515 where: short stacking energy: -223.701 Base-Backbone interact. energy: 0.797 local terms energy: -269.969103 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -61.801 flat angles P-C4'-P energy: -41.579 tors. eta vs tors. theta energy: -58.434 Dist. restrs. and SS energy: -136.800 (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: 178 Temperature: 1.050000 Total energy: -939.561403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.561403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.561403 (E_RNA) where: Base-Base interactions energy: -557.239 where: short stacking energy: -226.740 Base-Backbone interact. energy: -1.197 local terms energy: -246.124916 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -61.314 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -858.680501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.680501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.280501 (E_RNA) where: Base-Base interactions energy: -490.465 where: short stacking energy: -200.726 Base-Backbone interact. energy: 0.572 local terms energy: -237.387473 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -53.435 Dist. restrs. and SS energy: -131.400 (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: 178 Temperature: 1.150000 Total energy: -832.001209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.001209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.001209 (E_RNA) where: Base-Base interactions energy: -465.128 where: short stacking energy: -194.048 Base-Backbone interact. energy: -1.171 local terms energy: -230.701810 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -59.321 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -796.284706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.284706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.084706 (E_RNA) where: Base-Base interactions energy: -458.305 where: short stacking energy: -175.442 Base-Backbone interact. energy: -1.153 local terms energy: -203.626278 where: bonds (distance) C4'-P energy: -51.519 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: -133.200 (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: 178 Temperature: 1.250000 Total energy: -778.040628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.040628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.040628 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -171.253 Base-Backbone interact. energy: -0.542 local terms energy: -211.864453 where: bonds (distance) C4'-P energy: -58.954 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: -135.000 (S_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: -719.588100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.588100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.988100 (E_RNA) where: Base-Base interactions energy: -404.293 where: short stacking energy: -153.901 Base-Backbone interact. energy: 0.379 local terms energy: -186.074088 where: bonds (distance) C4'-P energy: -33.751 bonds (distance) P-C4' energy: -51.084 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -712.942673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.942673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.542673 (E_RNA) where: Base-Base interactions energy: -388.885 where: short stacking energy: -148.977 Base-Backbone interact. energy: 0.298 local terms energy: -192.955691 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: -131.400 (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: 179 Temperature: 0.900000 Total energy: -1044.125994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.125994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.925994 (E_RNA) where: Base-Base interactions energy: -619.377 where: short stacking energy: -248.426 Base-Backbone interact. energy: -2.978 local terms energy: -288.570825 where: bonds (distance) C4'-P energy: -58.786 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -53.380 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -69.824 Dist. restrs. and SS energy: -133.200 (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: 179 Temperature: 0.950000 Total energy: -1006.650732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.650732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.650732 (E_RNA) where: Base-Base interactions energy: -594.040 where: short stacking energy: -245.295 Base-Backbone interact. energy: 0.290 local terms energy: -277.901417 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -59.859 flat angles P-C4'-P energy: -44.992 tors. eta vs tors. theta energy: -68.888 Dist. restrs. and SS energy: -135.000 (S_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: 179 Temperature: 1.000000 Total energy: -952.721283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.721283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.921283 (E_RNA) where: Base-Base interactions energy: -570.920 where: short stacking energy: -223.364 Base-Backbone interact. energy: -0.729 local terms energy: -244.272051 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -56.706 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -54.260 Dist. restrs. and SS energy: -136.800 (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: 179 Temperature: 1.050000 Total energy: -950.788655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.788655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.788655 (E_RNA) where: Base-Base interactions energy: -564.653 where: short stacking energy: -228.863 Base-Backbone interact. energy: -1.533 local terms energy: -249.602738 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -60.264 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -58.962 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -850.931044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.931044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.731044 (E_RNA) where: Base-Base interactions energy: -466.298 where: short stacking energy: -201.189 Base-Backbone interact. energy: -0.238 local terms energy: -251.194759 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -63.117 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -58.579 Dist. restrs. and SS energy: -133.200 (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: 179 Temperature: 1.150000 Total energy: -815.002339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.002339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.002339 (E_RNA) where: Base-Base interactions energy: -439.480 where: short stacking energy: -177.449 Base-Backbone interact. energy: -1.938 local terms energy: -238.584342 where: bonds (distance) C4'-P energy: -49.563 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -57.241 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -839.071124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.071124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.671124 (E_RNA) where: Base-Base interactions energy: -485.204 where: short stacking energy: -195.790 Base-Backbone interact. energy: 4.277 local terms energy: -226.744141 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -57.702 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -783.241868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.241868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.841868 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -173.002 Base-Backbone interact. energy: -1.850 local terms energy: -225.492737 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -51.882 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: -131.400 (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: 179 Temperature: 1.300000 Total energy: -750.256325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.256325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.456325 (E_RNA) where: Base-Base interactions energy: -417.803 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.931 local terms energy: -203.722844 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -48.298 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -31.356 tors. eta vs tors. theta energy: -31.800 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: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -706.312181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.312181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.312181 (E_RNA) where: Base-Base interactions energy: -402.380 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.870 local terms energy: -168.061912 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: -135.000 (S_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: 180 Temperature: 0.900000 Total energy: -1041.948489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.948489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.148489 (E_RNA) where: Base-Base interactions energy: -631.462 where: short stacking energy: -255.365 Base-Backbone interact. energy: -1.427 local terms energy: -272.259312 where: bonds (distance) C4'-P energy: -54.932 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -55.426 flat angles P-C4'-P energy: -35.193 tors. eta vs tors. theta energy: -73.375 Dist. restrs. and SS energy: -136.800 (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: 180 Temperature: 0.950000 Total energy: -1001.050479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.050479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.850479 (E_RNA) where: Base-Base interactions energy: -599.463 where: short stacking energy: -241.142 Base-Backbone interact. energy: -0.169 local terms energy: -268.219005 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -59.600 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -73.527 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -949.135656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.135656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.335656 (E_RNA) where: Base-Base interactions energy: -539.538 where: short stacking energy: -228.557 Base-Backbone interact. energy: 1.060 local terms energy: -273.857826 where: bonds (distance) C4'-P energy: -56.994 bonds (distance) P-C4' energy: -52.163 flat angles C4'-P-C4' energy: -62.395 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -64.972 Dist. restrs. and SS energy: -136.800 (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: 180 Temperature: 1.050000 Total energy: -934.952759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.952759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.152759 (E_RNA) where: Base-Base interactions energy: -544.525 where: short stacking energy: -212.813 Base-Backbone interact. energy: -1.329 local terms energy: -252.298628 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -58.902 Dist. restrs. and SS energy: -136.800 (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: 180 Temperature: 1.100000 Total energy: -872.580952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.580952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.380952 (E_RNA) where: Base-Base interactions energy: -500.202 where: short stacking energy: -208.358 Base-Backbone interact. energy: -0.390 local terms energy: -238.788549 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -50.083 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -53.431 Dist. restrs. and SS energy: -133.200 (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: 180 Temperature: 1.150000 Total energy: -838.229010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.229010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.229010 (E_RNA) where: Base-Base interactions energy: -490.690 where: short stacking energy: -192.232 Base-Backbone interact. energy: -0.298 local terms energy: -212.241654 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -823.712158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.712158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.712158 (E_RNA) where: Base-Base interactions energy: -473.849 where: short stacking energy: -209.638 Base-Backbone interact. energy: -1.412 local terms energy: -213.451323 where: bonds (distance) C4'-P energy: -50.466 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -830.269489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.269489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.469489 (E_RNA) where: Base-Base interactions energy: -453.912 where: short stacking energy: -178.941 Base-Backbone interact. energy: 1.942 local terms energy: -241.500141 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -56.614 flat angles C4'-P-C4' energy: -58.568 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -44.525 Dist. restrs. and SS energy: -136.800 (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: 180 Temperature: 1.300000 Total energy: -741.053519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.053519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.053519 (E_RNA) where: Base-Base interactions energy: -410.405 where: short stacking energy: -161.198 Base-Backbone interact. energy: -1.262 local terms energy: -203.386010 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -743.882691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.882691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.882691 (E_RNA) where: Base-Base interactions energy: -413.513 where: short stacking energy: -159.280 Base-Backbone interact. energy: -1.389 local terms energy: -193.980375 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -30.866 Dist. restrs. and SS energy: -135.000 (S_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: 181 Temperature: 0.900000 Total energy: -1037.512991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.512991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.712991 (E_RNA) where: Base-Base interactions energy: -605.657 where: short stacking energy: -247.937 Base-Backbone interact. energy: -3.559 local terms energy: -291.496812 where: bonds (distance) C4'-P energy: -58.091 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -62.750 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -76.532 Dist. restrs. and SS energy: -136.800 (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: 181 Temperature: 0.950000 Total energy: -994.482746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.482746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.482746 (E_RNA) where: Base-Base interactions energy: -572.058 where: short stacking energy: -233.728 Base-Backbone interact. energy: -1.109 local terms energy: -286.315539 where: bonds (distance) C4'-P energy: -62.018 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -62.587 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -70.439 Dist. restrs. and SS energy: -135.000 (S_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: 181 Temperature: 1.000000 Total energy: -959.451295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.451295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.651295 (E_RNA) where: Base-Base interactions energy: -553.754 where: short stacking energy: -223.523 Base-Backbone interact. energy: 0.566 local terms energy: -269.462682 where: bonds (distance) C4'-P energy: -58.732 bonds (distance) P-C4' energy: -59.588 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -63.282 Dist. restrs. and SS energy: -136.800 (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: 181 Temperature: 1.050000 Total energy: -944.364055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.364055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.364055 (E_RNA) where: Base-Base interactions energy: -553.584 where: short stacking energy: -213.602 Base-Backbone interact. energy: -2.471 local terms energy: -253.308853 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -43.164 tors. eta vs tors. theta energy: -56.568 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -901.791178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.791178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.591178 (E_RNA) where: Base-Base interactions energy: -520.448 where: short stacking energy: -212.520 Base-Backbone interact. energy: -0.334 local terms energy: -247.808915 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -47.074 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -36.820 tors. eta vs tors. theta energy: -58.795 Dist. restrs. and SS energy: -133.200 (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: 181 Temperature: 1.150000 Total energy: -858.609877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.609877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.409877 (E_RNA) where: Base-Base interactions energy: -486.199 where: short stacking energy: -197.101 Base-Backbone interact. energy: -1.020 local terms energy: -238.190951 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -55.003 flat angles C4'-P-C4' energy: -48.017 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: -133.200 (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: 181 Temperature: 1.200000 Total energy: -788.854588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.854588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.054588 (E_RNA) where: Base-Base interactions energy: -430.896 where: short stacking energy: -189.653 Base-Backbone interact. energy: -0.700 local terms energy: -220.458321 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -38.067 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: -136.800 (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: 181 Temperature: 1.250000 Total energy: -821.374901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.374901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.374901 (E_RNA) where: Base-Base interactions energy: -463.109 where: short stacking energy: -196.957 Base-Backbone interact. energy: 0.038 local terms energy: -223.304360 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -53.826 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: -135.000 (S_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: -755.744343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.744343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.744343 (E_RNA) where: Base-Base interactions energy: -410.260 where: short stacking energy: -174.821 Base-Backbone interact. energy: 1.703 local terms energy: -212.187054 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -734.640419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.640419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.240419 (E_RNA) where: Base-Base interactions energy: -403.275 where: short stacking energy: -166.775 Base-Backbone interact. energy: 0.311 local terms energy: -200.276445 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: -131.400 (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: 182 Temperature: 0.900000 Total energy: -1034.761692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.761692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.961692 (E_RNA) where: Base-Base interactions energy: -634.913 where: short stacking energy: -244.863 Base-Backbone interact. energy: -1.566 local terms energy: -261.483160 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -57.817 flat angles C4'-P-C4' energy: -57.185 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -66.291 Dist. restrs. and SS energy: -136.800 (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: 182 Temperature: 0.950000 Total energy: -1009.607027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.607027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.807027 (E_RNA) where: Base-Base interactions energy: -595.397 where: short stacking energy: -245.951 Base-Backbone interact. energy: -1.607 local terms energy: -275.802879 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -60.691 flat angles P-C4'-P energy: -42.782 tors. eta vs tors. theta energy: -73.864 Dist. restrs. and SS energy: -136.800 (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: 182 Temperature: 1.000000 Total energy: -963.193736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.193736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.193736 (E_RNA) where: Base-Base interactions energy: -553.056 where: short stacking energy: -222.714 Base-Backbone interact. energy: -1.015 local terms energy: -274.122988 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -67.373 Dist. restrs. and SS energy: -135.000 (S_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: 182 Temperature: 1.050000 Total energy: -924.832872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.832872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.432872 (E_RNA) where: Base-Base interactions energy: -553.428 where: short stacking energy: -236.673 Base-Backbone interact. energy: -2.030 local terms energy: -237.974461 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -65.557 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -900.457191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.457191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.257191 (E_RNA) where: Base-Base interactions energy: -526.957 where: short stacking energy: -222.059 Base-Backbone interact. energy: 4.000 local terms energy: -244.300163 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -56.584 Dist. restrs. and SS energy: -133.200 (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: 182 Temperature: 1.150000 Total energy: -836.731410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.731410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.331410 (E_RNA) where: Base-Base interactions energy: -472.913 where: short stacking energy: -186.735 Base-Backbone interact. energy: -0.702 local terms energy: -231.716509 where: bonds (distance) C4'-P energy: -54.643 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: -131.400 (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: 182 Temperature: 1.200000 Total energy: -814.535661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.535661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.335661 (E_RNA) where: Base-Base interactions energy: -468.081 where: short stacking energy: -178.619 Base-Backbone interact. energy: -1.084 local terms energy: -212.170632 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: -133.200 (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: 182 Temperature: 1.250000 Total energy: -813.560978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.560978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.560978 (E_RNA) where: Base-Base interactions energy: -470.080 where: short stacking energy: -189.667 Base-Backbone interact. energy: -1.358 local terms energy: -207.122529 where: bonds (distance) C4'-P energy: -45.721 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -47.903 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: -135.000 (S_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: -782.603044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.603044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.603044 (E_RNA) where: Base-Base interactions energy: -420.374 where: short stacking energy: -180.259 Base-Backbone interact. energy: -1.434 local terms energy: -225.794885 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -35.819 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -746.853111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.853111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.853111 (E_RNA) where: Base-Base interactions energy: -427.205 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.854 local terms energy: -183.793876 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: -135.000 (S_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: 183 Temperature: 0.900000 Total energy: -1040.195054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.195054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.395054 (E_RNA) where: Base-Base interactions energy: -626.090 where: short stacking energy: -258.793 Base-Backbone interact. energy: -0.616 local terms energy: -276.689118 where: bonds (distance) C4'-P energy: -38.109 bonds (distance) P-C4' energy: -59.774 flat angles C4'-P-C4' energy: -61.287 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -78.313 Dist. restrs. and SS energy: -136.800 (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: 183 Temperature: 0.950000 Total energy: -1032.448696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.448696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.648696 (E_RNA) where: Base-Base interactions energy: -611.213 where: short stacking energy: -249.359 Base-Backbone interact. energy: -1.296 local terms energy: -292.139698 where: bonds (distance) C4'-P energy: -54.871 bonds (distance) P-C4' energy: -58.617 flat angles C4'-P-C4' energy: -59.504 flat angles P-C4'-P energy: -44.366 tors. eta vs tors. theta energy: -74.782 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: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -970.377254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.377254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.577254 (E_RNA) where: Base-Base interactions energy: -569.978 where: short stacking energy: -239.079 Base-Backbone interact. energy: -0.910 local terms energy: -262.689304 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -52.454 flat angles C4'-P-C4' energy: -63.594 flat angles P-C4'-P energy: -39.924 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: -136.800 (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: 183 Temperature: 1.050000 Total energy: -911.166341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.166341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.766341 (E_RNA) where: Base-Base interactions energy: -546.435 where: short stacking energy: -204.097 Base-Backbone interact. energy: -0.286 local terms energy: -233.046013 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -58.696 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -883.708556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.708556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.908556 (E_RNA) where: Base-Base interactions energy: -494.905 where: short stacking energy: -213.486 Base-Backbone interact. energy: -0.586 local terms energy: -251.417809 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -43.061 tors. eta vs tors. theta energy: -54.403 Dist. restrs. and SS energy: -136.800 (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: 183 Temperature: 1.150000 Total energy: -867.092326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.092326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.292326 (E_RNA) where: Base-Base interactions energy: -496.903 where: short stacking energy: -193.967 Base-Backbone interact. energy: -0.990 local terms energy: -232.399188 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -58.378 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: -136.800 (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: 183 Temperature: 1.200000 Total energy: -791.057615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.057615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.657615 (E_RNA) where: Base-Base interactions energy: -450.247 where: short stacking energy: -187.362 Base-Backbone interact. energy: -0.687 local terms energy: -208.723641 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -46.245 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: -131.400 (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: 183 Temperature: 1.250000 Total energy: -780.856504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.856504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.656504 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -173.964 Base-Backbone interact. energy: -1.007 local terms energy: -213.518131 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -797.670257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.670257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.470257 (E_RNA) where: Base-Base interactions energy: -454.508 where: short stacking energy: -174.710 Base-Backbone interact. energy: -0.289 local terms energy: -209.672381 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -50.005 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -723.778477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.778477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.778477 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -148.519 Base-Backbone interact. energy: -1.185 local terms energy: -181.238029 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1023.607093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.607093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.407093 (E_RNA) where: Base-Base interactions energy: -617.609 where: short stacking energy: -251.057 Base-Backbone interact. energy: -0.533 local terms energy: -272.265598 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -70.824 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1020.111683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.111683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.911683 (E_RNA) where: Base-Base interactions energy: -615.352 where: short stacking energy: -245.899 Base-Backbone interact. energy: -0.170 local terms energy: -271.389298 where: bonds (distance) C4'-P energy: -57.304 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -79.265 Dist. restrs. and SS energy: -133.200 (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: 184 Temperature: 1.000000 Total energy: -986.446040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.446040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.446040 (E_RNA) where: Base-Base interactions energy: -590.436 where: short stacking energy: -243.772 Base-Backbone interact. energy: -0.844 local terms energy: -260.166286 where: bonds (distance) C4'-P energy: -55.056 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -68.834 Dist. restrs. and SS energy: -135.000 (S_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: 184 Temperature: 1.050000 Total energy: -934.270998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.270998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.070998 (E_RNA) where: Base-Base interactions energy: -557.251 where: short stacking energy: -213.865 Base-Backbone interact. energy: -3.711 local terms energy: -240.108367 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -58.263 flat angles P-C4'-P energy: -39.999 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -922.989123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.989123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.189124 (E_RNA) where: Base-Base interactions energy: -552.334 where: short stacking energy: -224.522 Base-Backbone interact. energy: -0.467 local terms energy: -242.387758 where: bonds (distance) C4'-P energy: -59.610 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -55.106 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: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -864.056328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.056328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.056328 (E_RNA) where: Base-Base interactions energy: -494.100 where: short stacking energy: -189.898 Base-Backbone interact. energy: -0.687 local terms energy: -234.269220 where: bonds (distance) C4'-P energy: -50.031 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -814.345864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.345864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.345864 (E_RNA) where: Base-Base interactions energy: -453.668 where: short stacking energy: -180.288 Base-Backbone interact. energy: 1.672 local terms energy: -227.350629 where: bonds (distance) C4'-P energy: -50.509 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: -135.000 (S_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: -798.568533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.568533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.168533 (E_RNA) where: Base-Base interactions energy: -445.760 where: short stacking energy: -180.971 Base-Backbone interact. energy: 3.525 local terms energy: -224.933537 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: -131.400 (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: 184 Temperature: 1.300000 Total energy: -737.627457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.627457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.627457 (E_RNA) where: Base-Base interactions energy: -405.011 where: short stacking energy: -162.000 Base-Backbone interact. energy: -1.472 local terms energy: -196.144652 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -732.328792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.328792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.528792 (E_RNA) where: Base-Base interactions energy: -411.374 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.775 local terms energy: -183.379214 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1023.758559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.758559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.558559 (E_RNA) where: Base-Base interactions energy: -608.905 where: short stacking energy: -245.752 Base-Backbone interact. energy: 0.196 local terms energy: -281.849646 where: bonds (distance) C4'-P energy: -58.613 bonds (distance) P-C4' energy: -61.331 flat angles C4'-P-C4' energy: -59.621 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -69.317 Dist. restrs. and SS energy: -133.200 (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: 185 Temperature: 0.950000 Total energy: -1009.423541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.423541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.623541 (E_RNA) where: Base-Base interactions energy: -607.810 where: short stacking energy: -258.401 Base-Backbone interact. energy: -2.610 local terms energy: -262.203374 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -68.023 Dist. restrs. and SS energy: -136.800 (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: 185 Temperature: 1.000000 Total energy: -998.043610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.043610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.043610 (E_RNA) where: Base-Base interactions energy: -590.734 where: short stacking energy: -231.671 Base-Backbone interact. energy: -1.921 local terms energy: -270.387858 where: bonds (distance) C4'-P energy: -55.461 bonds (distance) P-C4' energy: -63.482 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -62.426 Dist. restrs. and SS energy: -135.000 (S_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: 185 Temperature: 1.050000 Total energy: -951.001979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.001979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.201979 (E_RNA) where: Base-Base interactions energy: -558.397 where: short stacking energy: -229.200 Base-Backbone interact. energy: -0.786 local terms energy: -255.018724 where: bonds (distance) C4'-P energy: -52.877 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -58.881 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -56.908 Dist. restrs. and SS energy: -136.800 (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: 185 Temperature: 1.100000 Total energy: -909.651647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.651647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.451647 (E_RNA) where: Base-Base interactions energy: -551.851 where: short stacking energy: -214.363 Base-Backbone interact. energy: -1.343 local terms energy: -223.257725 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: -133.200 (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: 185 Temperature: 1.150000 Total energy: -863.636517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.636517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.836517 (E_RNA) where: Base-Base interactions energy: -498.164 where: short stacking energy: -200.293 Base-Backbone interact. energy: 0.768 local terms energy: -229.440026 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -51.585 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: -136.800 (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: 185 Temperature: 1.200000 Total energy: -841.829184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.829184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.829184 (E_RNA) where: Base-Base interactions energy: -479.862 where: short stacking energy: -196.219 Base-Backbone interact. energy: -0.613 local terms energy: -226.354118 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -58.125 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -771.747829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.747829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.547829 (E_RNA) where: Base-Base interactions energy: -440.295 where: short stacking energy: -176.401 Base-Backbone interact. energy: -0.557 local terms energy: -197.694984 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -743.912715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.912715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.512715 (E_RNA) where: Base-Base interactions energy: -430.745 where: short stacking energy: -167.228 Base-Backbone interact. energy: -1.189 local terms energy: -180.578390 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -726.906668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.906668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.506668 (E_RNA) where: Base-Base interactions energy: -419.867 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.906 local terms energy: -174.733016 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -22.107 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1022.584968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.584968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.584968 (E_RNA) where: Base-Base interactions energy: -595.185 where: short stacking energy: -247.818 Base-Backbone interact. energy: -1.314 local terms energy: -291.085625 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -60.503 flat angles C4'-P-C4' energy: -62.451 flat angles P-C4'-P energy: -41.770 tors. eta vs tors. theta energy: -70.891 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1018.464084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.464084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.664084 (E_RNA) where: Base-Base interactions energy: -617.593 where: short stacking energy: -235.004 Base-Backbone interact. energy: -1.303 local terms energy: -262.768564 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -63.986 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -61.787 Dist. restrs. and SS energy: -136.800 (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: 186 Temperature: 1.000000 Total energy: -945.066229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.066229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.066229 (E_RNA) where: Base-Base interactions energy: -557.905 where: short stacking energy: -227.675 Base-Backbone interact. energy: -1.300 local terms energy: -250.861351 where: bonds (distance) C4'-P energy: -51.108 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -62.084 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -972.282013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.282013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.282013 (E_RNA) where: Base-Base interactions energy: -581.777 where: short stacking energy: -222.467 Base-Backbone interact. energy: -0.119 local terms energy: -255.385835 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -54.740 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -62.631 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -934.675645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.675645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.475645 (E_RNA) where: Base-Base interactions energy: -551.623 where: short stacking energy: -217.547 Base-Backbone interact. energy: -2.014 local terms energy: -247.837984 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: -133.200 (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: 186 Temperature: 1.150000 Total energy: -830.409521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.409521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.409521 (E_RNA) where: Base-Base interactions energy: -484.772 where: short stacking energy: -191.999 Base-Backbone interact. energy: 0.659 local terms energy: -211.296619 where: bonds (distance) C4'-P energy: -38.105 bonds (distance) P-C4' energy: -52.887 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -808.856476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.856476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.456476 (E_RNA) where: Base-Base interactions energy: -479.942 where: short stacking energy: -188.670 Base-Backbone interact. energy: 2.208 local terms energy: -199.723099 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -51.982 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: -131.400 (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: 186 Temperature: 1.250000 Total energy: -817.504055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.504055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.704055 (E_RNA) where: Base-Base interactions energy: -464.120 where: short stacking energy: -191.584 Base-Backbone interact. energy: -0.211 local terms energy: -216.372767 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -770.626890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.626890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.826890 (E_RNA) where: Base-Base interactions energy: -414.317 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.242 local terms energy: -219.267995 where: bonds (distance) C4'-P energy: -53.292 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -741.230307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.230307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.030307 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -157.750 Base-Backbone interact. energy: 3.135 local terms energy: -181.437071 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: -133.200 (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: 187 Temperature: 0.900000 Total energy: -1024.587662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.587662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.787662 (E_RNA) where: Base-Base interactions energy: -609.834 where: short stacking energy: -238.205 Base-Backbone interact. energy: -1.573 local terms energy: -276.380687 where: bonds (distance) C4'-P energy: -54.262 bonds (distance) P-C4' energy: -63.219 flat angles C4'-P-C4' energy: -53.420 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -71.077 Dist. restrs. and SS energy: -136.800 (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: 187 Temperature: 0.950000 Total energy: -988.877475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.877475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.477475 (E_RNA) where: Base-Base interactions energy: -588.808 where: short stacking energy: -239.222 Base-Backbone interact. energy: -0.687 local terms energy: -267.982756 where: bonds (distance) C4'-P energy: -56.834 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -52.856 flat angles P-C4'-P energy: -37.315 tors. eta vs tors. theta energy: -66.517 Dist. restrs. and SS energy: -131.400 (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: 187 Temperature: 1.000000 Total energy: -945.348774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.348774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.348774 (E_RNA) where: Base-Base interactions energy: -542.443 where: short stacking energy: -224.738 Base-Backbone interact. energy: -1.230 local terms energy: -266.675222 where: bonds (distance) C4'-P energy: -53.664 bonds (distance) P-C4' energy: -59.182 flat angles C4'-P-C4' energy: -59.734 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -61.406 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -959.468738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.468738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.668738 (E_RNA) where: Base-Base interactions energy: -571.762 where: short stacking energy: -225.605 Base-Backbone interact. energy: 0.611 local terms energy: -260.517271 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -59.629 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -67.485 Dist. restrs. and SS energy: -127.800 (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: 187 Temperature: 1.100000 Total energy: -919.014768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.014768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.814768 (E_RNA) where: Base-Base interactions energy: -552.116 where: short stacking energy: -224.530 Base-Backbone interact. energy: -0.600 local terms energy: -233.098094 where: bonds (distance) C4'-P energy: -51.481 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: -133.200 (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: 187 Temperature: 1.150000 Total energy: -847.737953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.737953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.737953 (E_RNA) where: Base-Base interactions energy: -485.395 where: short stacking energy: -200.639 Base-Backbone interact. energy: -1.156 local terms energy: -226.187436 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: -135.000 (S_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: 187 Temperature: 1.200000 Total energy: -801.657304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.657304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.457304 (E_RNA) where: Base-Base interactions energy: -450.879 where: short stacking energy: -186.157 Base-Backbone interact. energy: -0.490 local terms energy: -217.088159 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: -133.200 (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: 187 Temperature: 1.250000 Total energy: -859.813629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.813629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.013629 (E_RNA) where: Base-Base interactions energy: -498.858 where: short stacking energy: -203.927 Base-Backbone interact. energy: -1.166 local terms energy: -222.989574 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -53.161 Dist. restrs. and SS energy: -136.800 (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: 187 Temperature: 1.300000 Total energy: -761.946773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.946773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.946773 (E_RNA) where: Base-Base interactions energy: -406.974 where: short stacking energy: -158.268 Base-Backbone interact. energy: 0.255 local terms energy: -220.227437 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -752.594654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.594654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.394654 (E_RNA) where: Base-Base interactions energy: -438.608 where: short stacking energy: -177.762 Base-Backbone interact. energy: 0.784 local terms energy: -181.570023 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: -133.200 (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: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1015.597185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.597185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.797185 (E_RNA) where: Base-Base interactions energy: -626.626 where: short stacking energy: -241.099 Base-Backbone interact. energy: -0.355 local terms energy: -251.815829 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -66.816 Dist. restrs. and SS energy: -136.800 (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: 188 Temperature: 0.950000 Total energy: -1019.142550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.142550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.142550 (E_RNA) where: Base-Base interactions energy: -614.553 where: short stacking energy: -244.713 Base-Backbone interact. energy: -0.842 local terms energy: -268.747772 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -64.779 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -67.670 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -964.919569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.919569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.119569 (E_RNA) where: Base-Base interactions energy: -564.747 where: short stacking energy: -231.950 Base-Backbone interact. energy: -0.622 local terms energy: -262.750205 where: bonds (distance) C4'-P energy: -55.607 bonds (distance) P-C4' energy: -56.289 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -59.263 Dist. restrs. and SS energy: -136.800 (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: 188 Temperature: 1.050000 Total energy: -905.360751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.360751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.360751 (E_RNA) where: Base-Base interactions energy: -536.953 where: short stacking energy: -222.177 Base-Backbone interact. energy: -0.606 local terms energy: -232.801223 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -51.031 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -54.958 Dist. restrs. and SS energy: -135.000 (S_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: 188 Temperature: 1.100000 Total energy: -910.435251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.435251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.035251 (E_RNA) where: Base-Base interactions energy: -539.868 where: short stacking energy: -201.473 Base-Backbone interact. energy: 0.294 local terms energy: -239.461769 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: -131.400 (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: 188 Temperature: 1.150000 Total energy: -832.191585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.191585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.991585 (E_RNA) where: Base-Base interactions energy: -487.110 where: short stacking energy: -192.931 Base-Backbone interact. energy: -0.382 local terms energy: -211.499311 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: -133.200 (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: 188 Temperature: 1.200000 Total energy: -876.480928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.480928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.080928 (E_RNA) where: Base-Base interactions energy: -521.747 where: short stacking energy: -215.222 Base-Backbone interact. energy: 3.641 local terms energy: -226.974838 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: -131.400 (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: 188 Temperature: 1.250000 Total energy: -770.776933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.776933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.576933 (E_RNA) where: Base-Base interactions energy: -427.295 where: short stacking energy: -173.855 Base-Backbone interact. energy: -1.556 local terms energy: -208.726014 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -49.581 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: -133.200 (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: 188 Temperature: 1.300000 Total energy: -764.353882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.353882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.953882 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -182.342 Base-Backbone interact. energy: -0.981 local terms energy: -201.356174 where: bonds (distance) C4'-P energy: -35.996 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: -131.400 (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: 188 Temperature: 1.350000 Total energy: -747.943826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.943826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.143826 (E_RNA) where: Base-Base interactions energy: -441.293 where: short stacking energy: -161.554 Base-Backbone interact. energy: 0.463 local terms energy: -170.313997 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1025.502078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.502078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.502078 (E_RNA) where: Base-Base interactions energy: -602.406 where: short stacking energy: -250.917 Base-Backbone interact. energy: -2.437 local terms energy: -285.658945 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -56.025 flat angles C4'-P-C4' energy: -60.590 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -67.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1031.322182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.322182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.122182 (E_RNA) where: Base-Base interactions energy: -624.796 where: short stacking energy: -254.412 Base-Backbone interact. energy: -0.665 local terms energy: -272.661746 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -60.998 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -70.369 Dist. restrs. and SS energy: -133.200 (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: 189 Temperature: 1.000000 Total energy: -949.702675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.702675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.902675 (E_RNA) where: Base-Base interactions energy: -556.571 where: short stacking energy: -219.399 Base-Backbone interact. energy: 1.253 local terms energy: -257.584110 where: bonds (distance) C4'-P energy: -53.334 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -55.064 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -62.266 Dist. restrs. and SS energy: -136.800 (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: 189 Temperature: 1.050000 Total energy: -920.451395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.451395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.251395 (E_RNA) where: Base-Base interactions energy: -540.860 where: short stacking energy: -216.210 Base-Backbone interact. energy: -0.093 local terms energy: -246.298617 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -56.447 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -878.100582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.100582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.700582 (E_RNA) where: Base-Base interactions energy: -499.812 where: short stacking energy: -200.086 Base-Backbone interact. energy: -1.064 local terms energy: -245.824317 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -865.426850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.426850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.626850 (E_RNA) where: Base-Base interactions energy: -500.802 where: short stacking energy: -203.447 Base-Backbone interact. energy: -0.441 local terms energy: -227.384509 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -57.076 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: -136.800 (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: 189 Temperature: 1.200000 Total energy: -820.324731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.324731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.924731 (E_RNA) where: Base-Base interactions energy: -462.258 where: short stacking energy: -178.418 Base-Backbone interact. energy: -0.656 local terms energy: -226.010858 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: -131.400 (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: 189 Temperature: 1.250000 Total energy: -801.162615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.162615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.962615 (E_RNA) where: Base-Base interactions energy: -448.437 where: short stacking energy: -185.258 Base-Backbone interact. energy: 1.618 local terms energy: -221.143248 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -58.203 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: -133.200 (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: 189 Temperature: 1.300000 Total energy: -788.639819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.639819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.439819 (E_RNA) where: Base-Base interactions energy: -453.435 where: short stacking energy: -189.724 Base-Backbone interact. energy: 3.482 local terms energy: -205.487168 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: -133.200 (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: 189 Temperature: 1.350000 Total energy: -723.240439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.240439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.240439 (E_RNA) where: Base-Base interactions energy: -416.094 where: short stacking energy: -155.461 Base-Backbone interact. energy: -1.083 local terms energy: -180.063742 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -31.694 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: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1027.225836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.225836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.425836 (E_RNA) where: Base-Base interactions energy: -620.829 where: short stacking energy: -236.495 Base-Backbone interact. energy: -0.950 local terms energy: -268.647242 where: bonds (distance) C4'-P energy: -54.158 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -63.190 Dist. restrs. and SS energy: -136.800 (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: 190 Temperature: 0.950000 Total energy: -1016.265717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.265717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.465717 (E_RNA) where: Base-Base interactions energy: -601.634 where: short stacking energy: -241.603 Base-Backbone interact. energy: -0.198 local terms energy: -277.633764 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -59.640 flat angles C4'-P-C4' energy: -61.914 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -65.659 Dist. restrs. and SS energy: -136.800 (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: 190 Temperature: 1.000000 Total energy: -980.625095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.625095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.825095 (E_RNA) where: Base-Base interactions energy: -592.869 where: short stacking energy: -219.443 Base-Backbone interact. energy: -0.028 local terms energy: -250.929035 where: bonds (distance) C4'-P energy: -44.018 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -60.205 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -59.733 Dist. restrs. and SS energy: -136.800 (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: 190 Temperature: 1.050000 Total energy: -918.917259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.917259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.117259 (E_RNA) where: Base-Base interactions energy: -527.769 where: short stacking energy: -220.592 Base-Backbone interact. energy: -0.921 local terms energy: -253.427798 where: bonds (distance) C4'-P energy: -52.368 bonds (distance) P-C4' energy: -59.071 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -56.157 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -896.185226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.185226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.985226 (E_RNA) where: Base-Base interactions energy: -531.612 where: short stacking energy: -210.787 Base-Backbone interact. energy: -1.127 local terms energy: -230.246326 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: -133.200 (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: 190 Temperature: 1.150000 Total energy: -850.173260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.173260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.173260 (E_RNA) where: Base-Base interactions energy: -473.714 where: short stacking energy: -187.023 Base-Backbone interact. energy: -1.216 local terms energy: -240.243538 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -784.024485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.024485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.624485 (E_RNA) where: Base-Base interactions energy: -451.146 where: short stacking energy: -175.211 Base-Backbone interact. energy: -1.900 local terms energy: -199.579132 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: -131.400 (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: 190 Temperature: 1.250000 Total energy: -768.777841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.777841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.577841 (E_RNA) where: Base-Base interactions energy: -436.831 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.745 local terms energy: -198.001971 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -52.804 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: -133.200 (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: 190 Temperature: 1.300000 Total energy: -731.607742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.607742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.807742 (E_RNA) where: Base-Base interactions energy: -393.066 where: short stacking energy: -149.012 Base-Backbone interact. energy: -1.494 local terms energy: -209.247839 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -26.723 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: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -724.729590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.729590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.529590 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -153.453 Base-Backbone interact. energy: -1.422 local terms energy: -192.421302 where: bonds (distance) C4'-P energy: -55.841 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: -133.200 (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: 191 Temperature: 0.900000 Total energy: -1044.954522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.954522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.154522 (E_RNA) where: Base-Base interactions energy: -638.185 where: short stacking energy: -261.233 Base-Backbone interact. energy: -2.581 local terms energy: -267.388739 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -58.425 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -65.725 Dist. restrs. and SS energy: -136.800 (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: 191 Temperature: 0.950000 Total energy: -1004.726639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.726639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.326639 (E_RNA) where: Base-Base interactions energy: -612.804 where: short stacking energy: -240.733 Base-Backbone interact. energy: 0.922 local terms energy: -261.444760 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -62.596 Dist. restrs. and SS energy: -131.400 (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: 191 Temperature: 1.000000 Total energy: -971.075468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.075468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.875468 (E_RNA) where: Base-Base interactions energy: -575.020 where: short stacking energy: -233.941 Base-Backbone interact. energy: -0.359 local terms energy: -262.496080 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -62.223 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -941.510483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.510483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.710483 (E_RNA) where: Base-Base interactions energy: -551.850 where: short stacking energy: -236.990 Base-Backbone interact. energy: -0.738 local terms energy: -252.122302 where: bonds (distance) C4'-P energy: -48.919 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -58.255 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -870.765417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.765417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.965417 (E_RNA) where: Base-Base interactions energy: -509.734 where: short stacking energy: -206.824 Base-Backbone interact. energy: -1.791 local terms energy: -222.440621 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: -136.800 (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: 191 Temperature: 1.150000 Total energy: -862.076417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.076417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.876417 (E_RNA) where: Base-Base interactions energy: -492.021 where: short stacking energy: -200.499 Base-Backbone interact. energy: -2.291 local terms energy: -234.564422 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -43.218 Dist. restrs. and SS energy: -133.200 (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: 191 Temperature: 1.200000 Total energy: -821.893749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.893749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.093749 (E_RNA) where: Base-Base interactions energy: -457.607 where: short stacking energy: -181.604 Base-Backbone interact. energy: 0.954 local terms energy: -228.441013 where: bonds (distance) C4'-P energy: -55.207 bonds (distance) P-C4' energy: -57.326 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: -136.800 (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: 191 Temperature: 1.250000 Total energy: -778.341366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.341366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.141366 (E_RNA) where: Base-Base interactions energy: -452.381 where: short stacking energy: -178.747 Base-Backbone interact. energy: 1.428 local terms energy: -194.188476 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: -133.200 (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: 191 Temperature: 1.300000 Total energy: -730.716936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.716936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.516936 (E_RNA) where: Base-Base interactions energy: -411.228 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.488 local terms energy: -185.801684 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -735.676516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.676516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.276516 (E_RNA) where: Base-Base interactions energy: -390.969 where: short stacking energy: -146.244 Base-Backbone interact. energy: -1.177 local terms energy: -212.130670 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -58.702 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1047.319685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.319685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.319685 (E_RNA) where: Base-Base interactions energy: -649.298 where: short stacking energy: -242.780 Base-Backbone interact. energy: -1.970 local terms energy: -261.052173 where: bonds (distance) C4'-P energy: -55.265 bonds (distance) P-C4' energy: -55.381 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -59.442 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -996.710204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.710204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.910204 (E_RNA) where: Base-Base interactions energy: -591.743 where: short stacking energy: -242.629 Base-Backbone interact. energy: 2.410 local terms energy: -270.576788 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -56.678 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -41.424 tors. eta vs tors. theta energy: -66.360 Dist. restrs. and SS energy: -136.800 (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: 192 Temperature: 1.000000 Total energy: -995.550303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.550303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.350303 (E_RNA) where: Base-Base interactions energy: -606.272 where: short stacking energy: -252.125 Base-Backbone interact. energy: -1.720 local terms energy: -254.357977 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -66.960 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -946.430658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.430658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.230658 (E_RNA) where: Base-Base interactions energy: -564.738 where: short stacking energy: -227.957 Base-Backbone interact. energy: -0.826 local terms energy: -247.666745 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -51.624 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -63.303 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -923.559774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.559774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.359774 (E_RNA) where: Base-Base interactions energy: -540.487 where: short stacking energy: -234.264 Base-Backbone interact. energy: -1.125 local terms energy: -248.747776 where: bonds (distance) C4'-P energy: -59.415 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -57.616 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -857.439766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.439766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.639766 (E_RNA) where: Base-Base interactions energy: -497.714 where: short stacking energy: -214.232 Base-Backbone interact. energy: -0.284 local terms energy: -222.641624 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -52.625 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: -136.800 (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: 192 Temperature: 1.200000 Total energy: -810.239210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.239210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.039210 (E_RNA) where: Base-Base interactions energy: -454.674 where: short stacking energy: -179.672 Base-Backbone interact. energy: -1.021 local terms energy: -221.344048 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: -133.200 (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: 192 Temperature: 1.250000 Total energy: -754.954417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.954417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.754417 (E_RNA) where: Base-Base interactions energy: -424.780 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.491 local terms energy: -196.483483 where: bonds (distance) C4'-P energy: -57.299 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: -133.200 (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: 192 Temperature: 1.300000 Total energy: -802.400600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.400600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.400600 (E_RNA) where: Base-Base interactions energy: -449.013 where: short stacking energy: -184.133 Base-Backbone interact. energy: 1.441 local terms energy: -219.828552 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: -135.000 (S_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: 192 Temperature: 1.350000 Total energy: -745.332597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.332597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.332597 (E_RNA) where: Base-Base interactions energy: -426.416 where: short stacking energy: -164.763 Base-Backbone interact. energy: 3.872 local terms energy: -187.788680 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -27.367 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1037.895430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.895430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.095430 (E_RNA) where: Base-Base interactions energy: -622.908 where: short stacking energy: -243.332 Base-Backbone interact. energy: -0.761 local terms energy: -277.426394 where: bonds (distance) C4'-P energy: -63.129 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -63.087 Dist. restrs. and SS energy: -136.800 (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: 193 Temperature: 0.950000 Total energy: -1017.543273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.543273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.343273 (E_RNA) where: Base-Base interactions energy: -612.478 where: short stacking energy: -238.995 Base-Backbone interact. energy: 0.496 local terms energy: -272.361040 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -57.246 flat angles C4'-P-C4' energy: -63.256 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -67.179 Dist. restrs. and SS energy: -133.200 (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: 193 Temperature: 1.000000 Total energy: -981.718363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.718363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.318363 (E_RNA) where: Base-Base interactions energy: -590.885 where: short stacking energy: -230.093 Base-Backbone interact. energy: -2.047 local terms energy: -257.386035 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -55.799 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: -131.400 (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: 193 Temperature: 1.050000 Total energy: -978.105389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.105389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.705389 (E_RNA) where: Base-Base interactions energy: -599.186 where: short stacking energy: -238.802 Base-Backbone interact. energy: -1.203 local terms energy: -246.316297 where: bonds (distance) C4'-P energy: -47.150 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -61.196 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -64.429 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -909.009836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.009836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.809836 (E_RNA) where: Base-Base interactions energy: -529.637 where: short stacking energy: -220.346 Base-Backbone interact. energy: -0.450 local terms energy: -245.722955 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -56.413 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -58.668 Dist. restrs. and SS energy: -133.200 (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: 193 Temperature: 1.150000 Total energy: -800.436428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.436428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.436428 (E_RNA) where: Base-Base interactions energy: -454.615 where: short stacking energy: -184.998 Base-Backbone interact. energy: 0.327 local terms energy: -211.148128 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: -135.000 (S_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: 193 Temperature: 1.200000 Total energy: -805.269926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.269926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.469926 (E_RNA) where: Base-Base interactions energy: -455.521 where: short stacking energy: -180.612 Base-Backbone interact. energy: -2.470 local terms energy: -210.478672 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -55.781 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -796.425301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.425301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.225301 (E_RNA) where: Base-Base interactions energy: -451.861 where: short stacking energy: -178.235 Base-Backbone interact. energy: -2.383 local terms energy: -208.981374 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -54.782 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: -133.200 (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: 193 Temperature: 1.300000 Total energy: -738.636983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.636983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.236983 (E_RNA) where: Base-Base interactions energy: -408.657 where: short stacking energy: -154.439 Base-Backbone interact. energy: -1.693 local terms energy: -196.887117 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: -131.400 (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: 193 Temperature: 1.350000 Total energy: -710.246187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.246187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.246187 (E_RNA) where: Base-Base interactions energy: -375.341 where: short stacking energy: -139.403 Base-Backbone interact. energy: 0.069 local terms energy: -199.974702 where: bonds (distance) C4'-P energy: -51.424 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -42.786 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1028.364298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.364298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.364298 (E_RNA) where: Base-Base interactions energy: -612.285 where: short stacking energy: -243.849 Base-Backbone interact. energy: 0.582 local terms energy: -281.660990 where: bonds (distance) C4'-P energy: -56.207 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -63.991 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -69.107 Dist. restrs. and SS energy: -135.000 (S_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: 194 Temperature: 0.950000 Total energy: -993.122270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.122270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.122270 (E_RNA) where: Base-Base interactions energy: -585.669 where: short stacking energy: -227.118 Base-Backbone interact. energy: -0.390 local terms energy: -272.062366 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -64.288 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -65.112 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -966.962148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.962148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.562148 (E_RNA) where: Base-Base interactions energy: -585.649 where: short stacking energy: -241.458 Base-Backbone interact. energy: -0.945 local terms energy: -248.968910 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -65.727 Dist. restrs. and SS energy: -131.400 (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: 194 Temperature: 1.050000 Total energy: -946.603132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.603132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.803132 (E_RNA) where: Base-Base interactions energy: -567.512 where: short stacking energy: -215.637 Base-Backbone interact. energy: -1.077 local terms energy: -241.214570 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -48.525 flat angles P-C4'-P energy: -33.230 tors. eta vs tors. theta energy: -57.386 Dist. restrs. and SS energy: -136.800 (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: 194 Temperature: 1.100000 Total energy: -907.698632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.698632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.698632 (E_RNA) where: Base-Base interactions energy: -522.413 where: short stacking energy: -214.020 Base-Backbone interact. energy: 0.214 local terms energy: -250.499524 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -59.484 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -44.910 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -783.883125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.883125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.883125 (E_RNA) where: Base-Base interactions energy: -443.451 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.780 local terms energy: -204.652281 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -50.314 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: -135.000 (S_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: 194 Temperature: 1.200000 Total energy: -796.130697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.130697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.130697 (E_RNA) where: Base-Base interactions energy: -442.914 where: short stacking energy: -164.057 Base-Backbone interact. energy: 2.363 local terms energy: -220.579621 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -804.752187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.752187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.752187 (E_RNA) where: Base-Base interactions energy: -463.240 where: short stacking energy: -187.385 Base-Backbone interact. energy: 1.728 local terms energy: -208.239307 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -742.176890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.176890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.976890 (E_RNA) where: Base-Base interactions energy: -412.817 where: short stacking energy: -168.090 Base-Backbone interact. energy: 0.482 local terms energy: -196.641891 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: -133.200 (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: 194 Temperature: 1.350000 Total energy: -725.741820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.741820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.941820 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -147.579 Base-Backbone interact. energy: -1.353 local terms energy: -192.720777 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1013.016859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.016859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.816859 (E_RNA) where: Base-Base interactions energy: -614.452 where: short stacking energy: -247.753 Base-Backbone interact. energy: -3.196 local terms energy: -262.168697 where: bonds (distance) C4'-P energy: -59.181 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -66.770 Dist. restrs. and SS energy: -133.200 (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: 195 Temperature: 0.950000 Total energy: -969.697920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.697920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.897920 (E_RNA) where: Base-Base interactions energy: -570.970 where: short stacking energy: -237.920 Base-Backbone interact. energy: -0.891 local terms energy: -261.037190 where: bonds (distance) C4'-P energy: -57.804 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -64.704 Dist. restrs. and SS energy: -136.800 (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: 195 Temperature: 1.000000 Total energy: -949.007751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.007751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.807751 (E_RNA) where: Base-Base interactions energy: -559.022 where: short stacking energy: -217.289 Base-Backbone interact. energy: -0.955 local terms energy: -255.830421 where: bonds (distance) C4'-P energy: -58.604 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -56.734 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -937.839188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.839188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.039188 (E_RNA) where: Base-Base interactions energy: -545.146 where: short stacking energy: -224.555 Base-Backbone interact. energy: -0.608 local terms energy: -255.285609 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -62.378 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -55.065 Dist. restrs. and SS energy: -136.800 (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: 195 Temperature: 1.100000 Total energy: -904.678978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.678978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.478978 (E_RNA) where: Base-Base interactions energy: -515.321 where: short stacking energy: -210.753 Base-Backbone interact. energy: -0.929 local terms energy: -255.229503 where: bonds (distance) C4'-P energy: -56.053 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -67.157 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: -133.200 (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: 195 Temperature: 1.150000 Total energy: -794.295666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.295666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.495666 (E_RNA) where: Base-Base interactions energy: -436.789 where: short stacking energy: -177.586 Base-Backbone interact. energy: -0.587 local terms energy: -220.119758 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -47.847 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: -136.800 (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: 195 Temperature: 1.200000 Total energy: -823.272264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.272264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.272264 (E_RNA) where: Base-Base interactions energy: -472.045 where: short stacking energy: -200.059 Base-Backbone interact. energy: -0.207 local terms energy: -216.020574 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -58.266 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -807.604348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.604348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.604348 (E_RNA) where: Base-Base interactions energy: -462.866 where: short stacking energy: -199.686 Base-Backbone interact. energy: -0.961 local terms energy: -217.777878 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -51.338 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. 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: -757.886219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.886219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.886219 (E_RNA) where: Base-Base interactions energy: -415.341 where: short stacking energy: -161.578 Base-Backbone interact. energy: -1.224 local terms energy: -206.321297 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: -135.000 (S_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: 195 Temperature: 1.350000 Total energy: -712.159085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.159085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.159085 (E_RNA) where: Base-Base interactions energy: -389.989 where: short stacking energy: -172.862 Base-Backbone interact. energy: -0.533 local terms energy: -195.637043 where: bonds (distance) C4'-P energy: -35.090 bonds (distance) P-C4' energy: -56.122 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: -126.000 (S_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: 196 Temperature: 0.900000 Total energy: -995.263738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.263738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.463738 (E_RNA) where: Base-Base interactions energy: -600.566 where: short stacking energy: -228.857 Base-Backbone interact. energy: -1.435 local terms energy: -256.463141 where: bonds (distance) C4'-P energy: -53.770 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -48.201 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -57.605 Dist. restrs. and SS energy: -136.800 (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: 196 Temperature: 0.950000 Total energy: -997.204693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.204693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.804693 (E_RNA) where: Base-Base interactions energy: -602.988 where: short stacking energy: -238.491 Base-Backbone interact. energy: -0.811 local terms energy: -262.005121 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -40.118 tors. eta vs tors. theta energy: -60.292 Dist. restrs. and SS energy: -131.400 (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: 196 Temperature: 1.000000 Total energy: -960.803077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.803077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.603077 (E_RNA) where: Base-Base interactions energy: -564.404 where: short stacking energy: -226.168 Base-Backbone interact. energy: -1.018 local terms energy: -262.181648 where: bonds (distance) C4'-P energy: -52.634 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -50.825 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -64.949 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -948.429704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.429704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.229704 (E_RNA) where: Base-Base interactions energy: -563.689 where: short stacking energy: -217.875 Base-Backbone interact. energy: -0.824 local terms energy: -250.716947 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -56.948 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -59.354 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -886.743450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.743450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.543450 (E_RNA) where: Base-Base interactions energy: -516.067 where: short stacking energy: -205.984 Base-Backbone interact. energy: -0.617 local terms energy: -236.859428 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -52.281 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: -133.200 (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: 196 Temperature: 1.150000 Total energy: -812.289917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.289917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.289917 (E_RNA) where: Base-Base interactions energy: -475.726 where: short stacking energy: -178.879 Base-Backbone interact. energy: -0.717 local terms energy: -200.846976 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -828.984253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.984253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.984253 (E_RNA) where: Base-Base interactions energy: -475.289 where: short stacking energy: -199.616 Base-Backbone interact. energy: -1.033 local terms energy: -217.663174 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: -135.000 (S_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: 196 Temperature: 1.250000 Total energy: -786.106070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.106070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.106070 (E_RNA) where: Base-Base interactions energy: -438.423 where: short stacking energy: -179.492 Base-Backbone interact. energy: -1.267 local terms energy: -211.415232 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: -135.000 (S_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: 196 Temperature: 1.300000 Total energy: -773.213478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.213478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.413478 (E_RNA) where: Base-Base interactions energy: -405.538 where: short stacking energy: -166.445 Base-Backbone interact. energy: 2.340 local terms energy: -233.215098 where: bonds (distance) C4'-P energy: -53.668 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: -136.800 (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: 196 Temperature: 1.350000 Total energy: -772.079199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.079199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.079199 (E_RNA) where: Base-Base interactions energy: -435.044 where: short stacking energy: -170.828 Base-Backbone interact. energy: 0.026 local terms energy: -202.061804 where: bonds (distance) C4'-P energy: -38.973 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: -135.000 (S_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: 197 Temperature: 0.900000 Total energy: -1015.942956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.942956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.142956 (E_RNA) where: Base-Base interactions energy: -601.778 where: short stacking energy: -240.310 Base-Backbone interact. energy: -1.488 local terms energy: -275.877426 where: bonds (distance) C4'-P energy: -59.035 bonds (distance) P-C4' energy: -55.953 flat angles C4'-P-C4' energy: -59.480 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: -136.800 (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: 197 Temperature: 0.950000 Total energy: -1010.285170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.285170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.485170 (E_RNA) where: Base-Base interactions energy: -612.772 where: short stacking energy: -238.722 Base-Backbone interact. energy: 0.441 local terms energy: -261.154223 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -45.973 tors. eta vs tors. theta energy: -58.871 Dist. restrs. and SS energy: -136.800 (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: 197 Temperature: 1.000000 Total energy: -974.050168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.050168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.250168 (E_RNA) where: Base-Base interactions energy: -586.591 where: short stacking energy: -234.418 Base-Backbone interact. energy: 0.703 local terms energy: -251.362017 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -61.049 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -58.663 Dist. restrs. and SS energy: -136.800 (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: 197 Temperature: 1.050000 Total energy: -967.870260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.870260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.470260 (E_RNA) where: Base-Base interactions energy: -570.900 where: short stacking energy: -216.345 Base-Backbone interact. energy: -0.595 local terms energy: -264.975733 where: bonds (distance) C4'-P energy: -54.754 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -55.401 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -61.328 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -882.413544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.413544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.613544 (E_RNA) where: Base-Base interactions energy: -505.214 where: short stacking energy: -213.166 Base-Backbone interact. energy: -1.040 local terms energy: -239.359742 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: -136.800 (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: 197 Temperature: 1.150000 Total energy: -809.211291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.211291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.011291 (E_RNA) where: Base-Base interactions energy: -456.384 where: short stacking energy: -190.946 Base-Backbone interact. energy: -0.468 local terms energy: -219.159982 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -47.628 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -54.187 Dist. restrs. and SS energy: -133.200 (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: 197 Temperature: 1.200000 Total energy: -769.921706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.921706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.121706 (E_RNA) where: Base-Base interactions energy: -432.653 where: short stacking energy: -166.244 Base-Backbone interact. energy: 1.577 local terms energy: -202.045769 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: -136.800 (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: 197 Temperature: 1.250000 Total energy: -761.447383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.447383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.247383 (E_RNA) where: Base-Base interactions energy: -436.478 where: short stacking energy: -163.378 Base-Backbone interact. energy: 1.266 local terms energy: -193.035817 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: -133.200 (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: 197 Temperature: 1.300000 Total energy: -743.085794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.085794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.885794 (E_RNA) where: Base-Base interactions energy: -398.126 where: short stacking energy: -159.224 Base-Backbone interact. energy: 1.946 local terms energy: -213.705650 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: -133.200 (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: 197 Temperature: 1.350000 Total energy: -740.719178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.719178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.919178 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.743 local terms energy: -190.744802 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1021.481858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.481858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.681858 (E_RNA) where: Base-Base interactions energy: -615.736 where: short stacking energy: -241.338 Base-Backbone interact. energy: 1.689 local terms energy: -270.634791 where: bonds (distance) C4'-P energy: -57.468 bonds (distance) P-C4' energy: -57.807 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -44.753 tors. eta vs tors. theta energy: -60.032 Dist. restrs. and SS energy: -136.800 (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: 198 Temperature: 0.950000 Total energy: -988.230111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.230111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.430111 (E_RNA) where: Base-Base interactions energy: -593.107 where: short stacking energy: -220.679 Base-Backbone interact. energy: -1.327 local terms energy: -256.995502 where: bonds (distance) C4'-P energy: -52.038 bonds (distance) P-C4' energy: -56.535 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -60.258 Dist. restrs. and SS energy: -136.800 (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: 198 Temperature: 1.000000 Total energy: -987.408320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.408320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.208320 (E_RNA) where: Base-Base interactions energy: -577.122 where: short stacking energy: -240.236 Base-Backbone interact. energy: -1.065 local terms energy: -276.021283 where: bonds (distance) C4'-P energy: -50.099 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -40.702 tors. eta vs tors. theta energy: -68.019 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -952.923999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.923999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.923999 (E_RNA) where: Base-Base interactions energy: -566.521 where: short stacking energy: -227.024 Base-Backbone interact. energy: 1.358 local terms energy: -252.761448 where: bonds (distance) C4'-P energy: -55.089 bonds (distance) P-C4' energy: -51.223 flat angles C4'-P-C4' energy: -55.829 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -64.538 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -880.154142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.154142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.754142 (E_RNA) where: Base-Base interactions energy: -519.524 where: short stacking energy: -191.490 Base-Backbone interact. energy: -0.879 local terms energy: -228.350980 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: -131.400 (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: 198 Temperature: 1.150000 Total energy: -836.685022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.685022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.885022 (E_RNA) where: Base-Base interactions energy: -483.100 where: short stacking energy: -198.137 Base-Backbone interact. energy: -0.608 local terms energy: -225.177182 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -42.700 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: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -783.395195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.395195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.395195 (E_RNA) where: Base-Base interactions energy: -450.124 where: short stacking energy: -163.049 Base-Backbone interact. energy: -1.760 local terms energy: -196.511592 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -757.875469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.875469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.275469 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -163.273 Base-Backbone interact. energy: -1.061 local terms energy: -200.724987 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -57.254 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -749.472754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.472754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.672754 (E_RNA) where: Base-Base interactions energy: -402.508 where: short stacking energy: -165.671 Base-Backbone interact. energy: -1.164 local terms energy: -209.000561 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -38.112 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: -136.800 (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: 198 Temperature: 1.350000 Total energy: -735.742658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.742658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.142658 (E_RNA) where: Base-Base interactions energy: -404.450 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.507 local terms energy: -201.185095 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -31.901 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: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1025.855177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.855177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.055177 (E_RNA) where: Base-Base interactions energy: -610.410 where: short stacking energy: -253.680 Base-Backbone interact. energy: 0.508 local terms energy: -279.152776 where: bonds (distance) C4'-P energy: -55.446 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -64.398 flat angles P-C4'-P energy: -42.292 tors. eta vs tors. theta energy: -60.207 Dist. restrs. and SS energy: -136.800 (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: 199 Temperature: 0.950000 Total energy: -1005.677776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.677776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.477776 (E_RNA) where: Base-Base interactions energy: -604.589 where: short stacking energy: -253.778 Base-Backbone interact. energy: -0.735 local terms energy: -267.153138 where: bonds (distance) C4'-P energy: -59.818 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -65.702 Dist. restrs. and SS energy: -133.200 (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: 199 Temperature: 1.000000 Total energy: -974.007244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.007244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.207244 (E_RNA) where: Base-Base interactions energy: -577.686 where: short stacking energy: -227.602 Base-Backbone interact. energy: -0.120 local terms energy: -259.401414 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -62.778 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: -136.800 (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: 199 Temperature: 1.050000 Total energy: -945.276869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.276869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.476869 (E_RNA) where: Base-Base interactions energy: -554.264 where: short stacking energy: -221.407 Base-Backbone interact. energy: -1.910 local terms energy: -252.302906 where: bonds (distance) C4'-P energy: -50.405 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -59.104 Dist. restrs. and SS energy: -136.800 (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: 199 Temperature: 1.100000 Total energy: -880.568364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.568364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.368364 (E_RNA) where: Base-Base interactions energy: -515.526 where: short stacking energy: -210.654 Base-Backbone interact. energy: -0.883 local terms energy: -230.959634 where: bonds (distance) C4'-P energy: -53.260 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: -133.200 (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: 199 Temperature: 1.150000 Total energy: -862.757994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.757994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.557994 (E_RNA) where: Base-Base interactions energy: -522.344 where: short stacking energy: -199.037 Base-Backbone interact. energy: -2.939 local terms energy: -204.274828 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -61.069 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: -133.200 (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: 199 Temperature: 1.200000 Total energy: -826.185433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.185433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.185433 (E_RNA) where: Base-Base interactions energy: -471.973 where: short stacking energy: -178.506 Base-Backbone interact. energy: -0.763 local terms energy: -218.449520 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -747.017344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.017344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.017344 (E_RNA) where: Base-Base interactions energy: -407.903 where: short stacking energy: -149.634 Base-Backbone interact. energy: -1.197 local terms energy: -202.917978 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -742.911682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.911682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.711682 (E_RNA) where: Base-Base interactions energy: -402.144 where: short stacking energy: -148.652 Base-Backbone interact. energy: 1.407 local terms energy: -208.975095 where: bonds (distance) C4'-P energy: -51.081 bonds (distance) P-C4' energy: -62.022 flat angles C4'-P-C4' energy: -38.003 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: -133.200 (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: 199 Temperature: 1.350000 Total energy: -755.010249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.010249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.010249 (E_RNA) where: Base-Base interactions energy: -415.127 where: short stacking energy: -168.923 Base-Backbone interact. energy: 1.120 local terms energy: -206.003435 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: -135.000 (S_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: 200 Temperature: 0.900000 Total energy: -1004.339675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.339675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.339675 (E_RNA) where: Base-Base interactions energy: -589.474 where: short stacking energy: -231.509 Base-Backbone interact. energy: -1.330 local terms energy: -278.535373 where: bonds (distance) C4'-P energy: -54.697 bonds (distance) P-C4' energy: -52.871 flat angles C4'-P-C4' energy: -59.800 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -72.698 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1030.428296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.428296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.628296 (E_RNA) where: Base-Base interactions energy: -614.328 where: short stacking energy: -257.289 Base-Backbone interact. energy: 1.026 local terms energy: -280.326878 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -59.454 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -66.059 Dist. restrs. and SS energy: -136.800 (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: 200 Temperature: 1.000000 Total energy: -946.419628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.419628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.619628 (E_RNA) where: Base-Base interactions energy: -544.936 where: short stacking energy: -231.759 Base-Backbone interact. energy: -1.206 local terms energy: -263.477885 where: bonds (distance) C4'-P energy: -54.369 bonds (distance) P-C4' energy: -59.489 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -61.304 Dist. restrs. and SS energy: -136.800 (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: 200 Temperature: 1.050000 Total energy: -966.437531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.437531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.437531 (E_RNA) where: Base-Base interactions energy: -583.385 where: short stacking energy: -238.033 Base-Backbone interact. energy: -1.275 local terms energy: -246.777290 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -66.984 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -906.601943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.601943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.601943 (E_RNA) where: Base-Base interactions energy: -548.773 where: short stacking energy: -227.362 Base-Backbone interact. energy: -1.441 local terms energy: -221.388342 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -35.582 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: -135.000 (S_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: 200 Temperature: 1.150000 Total energy: -850.151129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.151129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.751129 (E_RNA) where: Base-Base interactions energy: -499.668 where: short stacking energy: -191.702 Base-Backbone interact. energy: -0.761 local terms energy: -218.322182 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: -131.400 (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: 200 Temperature: 1.200000 Total energy: -769.901380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.901380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.101380 (E_RNA) where: Base-Base interactions energy: -434.109 where: short stacking energy: -171.975 Base-Backbone interact. energy: 3.783 local terms energy: -202.775191 where: bonds (distance) C4'-P energy: -48.186 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -48.875 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: -136.800 (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: 200 Temperature: 1.250000 Total energy: -782.771535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.771535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.771535 (E_RNA) where: Base-Base interactions energy: -441.727 where: short stacking energy: -179.510 Base-Backbone interact. energy: 3.847 local terms energy: -209.891172 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: -135.000 (S_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: 200 Temperature: 1.300000 Total energy: -764.445099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.445099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.445099 (E_RNA) where: Base-Base interactions energy: -440.263 where: short stacking energy: -170.816 Base-Backbone interact. energy: -1.506 local terms energy: -196.676205 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: -126.000 (S_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: 200 Temperature: 1.350000 Total energy: -713.750368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.750368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.350368 (E_RNA) where: Base-Base interactions energy: -389.722 where: short stacking energy: -143.417 Base-Backbone interact. energy: -1.060 local terms energy: -191.568412 where: bonds (distance) C4'-P energy: -49.222 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: -131.400 (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: 201 Temperature: 0.900000 Total energy: -1025.301937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.301937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.301937 (E_RNA) where: Base-Base interactions energy: -597.864 where: short stacking energy: -265.752 Base-Backbone interact. energy: -1.239 local terms energy: -291.198508 where: bonds (distance) C4'-P energy: -54.728 bonds (distance) P-C4' energy: -57.478 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -47.292 tors. eta vs tors. theta energy: -73.872 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1031.053725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.053725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.253725 (E_RNA) where: Base-Base interactions energy: -615.991 where: short stacking energy: -245.147 Base-Backbone interact. energy: -1.202 local terms energy: -277.061151 where: bonds (distance) C4'-P energy: -54.892 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -62.155 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -66.139 Dist. restrs. and SS energy: -136.800 (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: 201 Temperature: 1.000000 Total energy: -982.704873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.704873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.904873 (E_RNA) where: Base-Base interactions energy: -592.676 where: short stacking energy: -238.490 Base-Backbone interact. energy: -1.748 local terms energy: -251.481504 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -58.707 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -66.707 Dist. restrs. and SS energy: -136.800 (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: 201 Temperature: 1.050000 Total energy: -962.924048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.924048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.924048 (E_RNA) where: Base-Base interactions energy: -562.349 where: short stacking energy: -222.626 Base-Backbone interact. energy: -0.696 local terms energy: -264.878454 where: bonds (distance) C4'-P energy: -54.055 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -55.986 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -65.128 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -889.945278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.945278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.145278 (E_RNA) where: Base-Base interactions energy: -538.171 where: short stacking energy: -198.264 Base-Backbone interact. energy: 7.548 local terms energy: -222.522778 where: bonds (distance) C4'-P energy: -51.924 bonds (distance) P-C4' energy: -47.079 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: -136.800 (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: 201 Temperature: 1.150000 Total energy: -862.211758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.211758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.211758 (E_RNA) where: Base-Base interactions energy: -475.206 where: short stacking energy: -179.328 Base-Backbone interact. energy: -0.962 local terms energy: -251.044602 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -59.303 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -784.174990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.174990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.174990 (E_RNA) where: Base-Base interactions energy: -445.259 where: short stacking energy: -177.175 Base-Backbone interact. energy: -1.736 local terms energy: -202.179777 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: -135.000 (S_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: -811.364010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.364010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.164010 (E_RNA) where: Base-Base interactions energy: -457.385 where: short stacking energy: -178.974 Base-Backbone interact. energy: -0.556 local terms energy: -220.223591 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -740.563170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.563170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.363170 (E_RNA) where: Base-Base interactions energy: -401.006 where: short stacking energy: -163.874 Base-Backbone interact. energy: -1.407 local terms energy: -204.949720 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: -133.200 (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: 201 Temperature: 1.350000 Total energy: -684.946127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.946127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.146127 (E_RNA) where: Base-Base interactions energy: -397.329 where: short stacking energy: -140.413 Base-Backbone interact. energy: -1.474 local terms energy: -158.343083 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -22.218 Dist. restrs. and SS energy: -127.800 (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: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1019.072370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.072370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.272370 (E_RNA) where: Base-Base interactions energy: -604.322 where: short stacking energy: -249.774 Base-Backbone interact. energy: -0.759 local terms energy: -277.191653 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -59.879 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -72.650 Dist. restrs. and SS energy: -136.800 (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: 202 Temperature: 0.950000 Total energy: -1017.176446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.176446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.376446 (E_RNA) where: Base-Base interactions energy: -597.872 where: short stacking energy: -252.959 Base-Backbone interact. energy: -1.740 local terms energy: -280.765023 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -55.750 flat angles C4'-P-C4' energy: -59.558 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -74.771 Dist. restrs. and SS energy: -136.800 (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: 202 Temperature: 1.000000 Total energy: -979.343992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.343992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.543992 (E_RNA) where: Base-Base interactions energy: -575.405 where: short stacking energy: -246.745 Base-Backbone interact. energy: -0.945 local terms energy: -266.193547 where: bonds (distance) C4'-P energy: -48.853 bonds (distance) P-C4' energy: -51.004 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -43.622 tors. eta vs tors. theta energy: -69.870 Dist. restrs. and SS energy: -136.800 (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: 202 Temperature: 1.050000 Total energy: -965.872965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.872965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.072965 (E_RNA) where: Base-Base interactions energy: -575.974 where: short stacking energy: -238.848 Base-Backbone interact. energy: 1.859 local terms energy: -254.957937 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -54.491 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: -136.800 (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: 202 Temperature: 1.100000 Total energy: -859.637783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.637783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.437783 (E_RNA) where: Base-Base interactions energy: -495.709 where: short stacking energy: -207.601 Base-Backbone interact. energy: 1.450 local terms energy: -232.178563 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -50.461 flat angles P-C4'-P energy: -34.624 tors. eta vs tors. theta energy: -53.750 Dist. restrs. and SS energy: -133.200 (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: 202 Temperature: 1.150000 Total energy: -891.933918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.933918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.533918 (E_RNA) where: Base-Base interactions energy: -523.734 where: short stacking energy: -201.382 Base-Backbone interact. energy: -1.238 local terms energy: -235.562314 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: -131.400 (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: 202 Temperature: 1.200000 Total energy: -799.735200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.735200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.335200 (E_RNA) where: Base-Base interactions energy: -456.681 where: short stacking energy: -177.335 Base-Backbone interact. energy: -1.016 local terms energy: -210.638177 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: -131.400 (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: 202 Temperature: 1.250000 Total energy: -748.418599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.418599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.618599 (E_RNA) where: Base-Base interactions energy: -403.882 where: short stacking energy: -150.159 Base-Backbone interact. energy: -1.407 local terms energy: -206.329551 where: bonds (distance) C4'-P energy: -52.105 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -769.826465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.826465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.226465 (E_RNA) where: Base-Base interactions energy: -431.816 where: short stacking energy: -170.997 Base-Backbone interact. energy: -1.703 local terms energy: -206.707214 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -44.714 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: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -733.263835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.263835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.663835 (E_RNA) where: Base-Base interactions energy: -421.836 where: short stacking energy: -161.137 Base-Backbone interact. energy: 0.724 local terms energy: -182.552035 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -58.570 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -14.313 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: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1039.216976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.216976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.216976 (E_RNA) where: Base-Base interactions energy: -628.480 where: short stacking energy: -241.329 Base-Backbone interact. energy: -0.972 local terms energy: -274.764782 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -55.218 flat angles P-C4'-P energy: -44.933 tors. eta vs tors. theta energy: -67.193 Dist. restrs. and SS energy: -135.000 (S_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: 203 Temperature: 0.950000 Total energy: -1022.491825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.491825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.691825 (E_RNA) where: Base-Base interactions energy: -613.362 where: short stacking energy: -263.830 Base-Backbone interact. energy: -0.456 local terms energy: -271.874197 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -51.870 flat angles C4'-P-C4' energy: -60.173 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -75.446 Dist. restrs. and SS energy: -136.800 (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: 203 Temperature: 1.000000 Total energy: -996.254996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.254996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.254996 (E_RNA) where: Base-Base interactions energy: -598.494 where: short stacking energy: -226.071 Base-Backbone interact. energy: 0.375 local terms energy: -263.135927 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -62.414 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -66.804 Dist. restrs. and SS energy: -135.000 (S_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: 203 Temperature: 1.050000 Total energy: -956.661831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.661831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.661831 (E_RNA) where: Base-Base interactions energy: -564.983 where: short stacking energy: -223.711 Base-Backbone interact. energy: -0.375 local terms energy: -256.303579 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -54.981 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -62.049 Dist. restrs. and SS energy: -135.000 (S_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: 203 Temperature: 1.100000 Total energy: -859.983361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.983361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.183361 (E_RNA) where: Base-Base interactions energy: -494.216 where: short stacking energy: -195.949 Base-Backbone interact. energy: 0.925 local terms energy: -229.892565 where: bonds (distance) C4'-P energy: -51.418 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: -136.800 (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: 203 Temperature: 1.150000 Total energy: -886.541791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.541791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.541791 (E_RNA) where: Base-Base interactions energy: -517.899 where: short stacking energy: -184.394 Base-Backbone interact. energy: 0.096 local terms energy: -233.738896 where: bonds (distance) C4'-P energy: -52.448 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -52.864 Dist. restrs. and SS energy: -135.000 (S_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: 203 Temperature: 1.200000 Total energy: -833.180989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.180989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.180989 (E_RNA) where: Base-Base interactions energy: -466.824 where: short stacking energy: -182.429 Base-Backbone interact. energy: -0.752 local terms energy: -230.604729 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -51.232 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: -135.000 (S_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: 203 Temperature: 1.250000 Total energy: -793.093999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.093999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.693999 (E_RNA) where: Base-Base interactions energy: -452.001 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.832 local terms energy: -208.861360 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -49.364 flat angles C4'-P-C4' energy: -54.425 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: -131.400 (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: 203 Temperature: 1.300000 Total energy: -748.824747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.824747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.624747 (E_RNA) where: Base-Base interactions energy: -422.077 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.222 local terms energy: -193.325443 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: -133.200 (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: -759.974017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.974017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.774017 (E_RNA) where: Base-Base interactions energy: -437.886 where: short stacking energy: -161.824 Base-Backbone interact. energy: -2.290 local terms energy: -186.598625 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -40.212 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: -133.200 (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: 204 Temperature: 0.900000 Total energy: -1025.348864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.348864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.348864 (E_RNA) where: Base-Base interactions energy: -606.983 where: short stacking energy: -241.837 Base-Backbone interact. energy: -0.742 local terms energy: -282.623552 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -64.427 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -67.429 Dist. restrs. and SS energy: -135.000 (S_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: 204 Temperature: 0.950000 Total energy: -1019.647888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.647888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.647888 (E_RNA) where: Base-Base interactions energy: -614.440 where: short stacking energy: -237.234 Base-Backbone interact. energy: 1.771 local terms energy: -271.978509 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -62.301 flat angles P-C4'-P energy: -45.838 tors. eta vs tors. theta energy: -69.255 Dist. restrs. and SS energy: -135.000 (S_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: 204 Temperature: 1.000000 Total energy: -995.827443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.827443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.027443 (E_RNA) where: Base-Base interactions energy: -587.061 where: short stacking energy: -236.755 Base-Backbone interact. energy: -0.744 local terms energy: -271.222435 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -69.107 Dist. restrs. and SS energy: -136.800 (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: 204 Temperature: 1.050000 Total energy: -988.903836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.903836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.903836 (E_RNA) where: Base-Base interactions energy: -587.966 where: short stacking energy: -212.159 Base-Backbone interact. energy: 2.352 local terms energy: -268.289045 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -59.882 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -65.752 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -920.165741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.165741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.365741 (E_RNA) where: Base-Base interactions energy: -544.432 where: short stacking energy: -203.171 Base-Backbone interact. energy: -0.381 local terms energy: -238.552646 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -60.249 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: -136.800 (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: 204 Temperature: 1.150000 Total energy: -866.752304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.752304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.152304 (E_RNA) where: Base-Base interactions energy: -488.264 where: short stacking energy: -207.972 Base-Backbone interact. energy: -1.598 local terms energy: -247.290023 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -53.918 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: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -848.297420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.297420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.497420 (E_RNA) where: Base-Base interactions energy: -496.853 where: short stacking energy: -183.421 Base-Backbone interact. energy: 0.608 local terms energy: -215.252776 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: -136.800 (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: 204 Temperature: 1.250000 Total energy: -800.671533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.671533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.871533 (E_RNA) where: Base-Base interactions energy: -436.474 where: short stacking energy: -165.602 Base-Backbone interact. energy: 2.080 local terms energy: -229.478076 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: -136.800 (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: 204 Temperature: 1.300000 Total energy: -778.211268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.211268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.011268 (E_RNA) where: Base-Base interactions energy: -418.506 where: short stacking energy: -161.990 Base-Backbone interact. energy: -3.379 local terms energy: -223.126414 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: -133.200 (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: 204 Temperature: 1.350000 Total energy: -752.447933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.447933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.447933 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -147.363 Base-Backbone interact. energy: -0.889 local terms energy: -209.557715 where: bonds (distance) C4'-P energy: -52.665 bonds (distance) P-C4' energy: -52.010 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1019.893843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.893843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.893843 (E_RNA) where: Base-Base interactions energy: -612.183 where: short stacking energy: -255.746 Base-Backbone interact. energy: -0.561 local terms energy: -272.149866 where: bonds (distance) C4'-P energy: -56.223 bonds (distance) P-C4' energy: -53.605 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -71.933 Dist. restrs. and SS energy: -135.000 (S_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: 205 Temperature: 0.950000 Total energy: -1040.995676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.995676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.195676 (E_RNA) where: Base-Base interactions energy: -627.237 where: short stacking energy: -238.948 Base-Backbone interact. energy: -1.314 local terms energy: -275.645022 where: bonds (distance) C4'-P energy: -52.341 bonds (distance) P-C4' energy: -60.053 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -42.718 tors. eta vs tors. theta energy: -71.027 Dist. restrs. and SS energy: -136.800 (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: 205 Temperature: 1.000000 Total energy: -981.580122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.580122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.580122 (E_RNA) where: Base-Base interactions energy: -592.329 where: short stacking energy: -237.342 Base-Backbone interact. energy: -0.892 local terms energy: -253.359311 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -73.584 Dist. restrs. and SS energy: -135.000 (S_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: 205 Temperature: 1.050000 Total energy: -986.592889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.592889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.392889 (E_RNA) where: Base-Base interactions energy: -584.170 where: short stacking energy: -234.825 Base-Backbone interact. energy: 0.069 local terms energy: -269.291960 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -72.182 Dist. restrs. and SS energy: -133.200 (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: 205 Temperature: 1.100000 Total energy: -881.541471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.541471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.541471 (E_RNA) where: Base-Base interactions energy: -503.557 where: short stacking energy: -210.725 Base-Backbone interact. energy: -1.033 local terms energy: -241.950994 where: bonds (distance) C4'-P energy: -54.039 bonds (distance) P-C4' energy: -60.668 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: -135.000 (S_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: 205 Temperature: 1.150000 Total energy: -840.637276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.637276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.237276 (E_RNA) where: Base-Base interactions energy: -487.847 where: short stacking energy: -217.288 Base-Backbone interact. energy: -1.588 local terms energy: -219.802010 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -53.935 Dist. restrs. and SS energy: -131.400 (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: 205 Temperature: 1.200000 Total energy: -801.714358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.714358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.114358 (E_RNA) where: Base-Base interactions energy: -456.865 where: short stacking energy: -184.485 Base-Backbone interact. energy: 1.034 local terms energy: -216.283289 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -772.437723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.437723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.037723 (E_RNA) where: Base-Base interactions energy: -436.778 where: short stacking energy: -160.993 Base-Backbone interact. energy: 0.910 local terms energy: -205.169377 where: bonds (distance) C4'-P energy: -50.330 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -32.193 Dist. restrs. and SS energy: -131.400 (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: 205 Temperature: 1.300000 Total energy: -795.479013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.479013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.479013 (E_RNA) where: Base-Base interactions energy: -450.447 where: short stacking energy: -185.965 Base-Backbone interact. energy: 0.408 local terms energy: -210.439879 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: -135.000 (S_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: 205 Temperature: 1.350000 Total energy: -731.646157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.646157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.846157 (E_RNA) where: Base-Base interactions energy: -405.193 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.628 local terms energy: -189.025356 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: -136.800 (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: 206 Temperature: 0.900000 Total energy: -1040.718819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.718819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.718819 (E_RNA) where: Base-Base interactions energy: -627.606 where: short stacking energy: -250.568 Base-Backbone interact. energy: -0.566 local terms energy: -277.547170 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -52.129 flat angles C4'-P-C4' energy: -63.476 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -72.902 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1003.762029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.762029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.962029 (E_RNA) where: Base-Base interactions energy: -598.095 where: short stacking energy: -231.642 Base-Backbone interact. energy: -2.211 local terms energy: -266.656589 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -64.676 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -65.798 Dist. restrs. and SS energy: -136.800 (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: 206 Temperature: 1.000000 Total energy: -964.930028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.930028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.130028 (E_RNA) where: Base-Base interactions energy: -573.129 where: short stacking energy: -240.792 Base-Backbone interact. energy: -0.425 local terms energy: -254.575588 where: bonds (distance) C4'-P energy: -48.603 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -67.569 Dist. restrs. and SS energy: -136.800 (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: 206 Temperature: 1.050000 Total energy: -971.982181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.982181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.182181 (E_RNA) where: Base-Base interactions energy: -580.914 where: short stacking energy: -228.522 Base-Backbone interact. energy: 1.611 local terms energy: -255.879803 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -56.640 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -58.405 Dist. restrs. and SS energy: -136.800 (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: 206 Temperature: 1.100000 Total energy: -901.472362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.472362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.672362 (E_RNA) where: Base-Base interactions energy: -513.126 where: short stacking energy: -201.298 Base-Backbone interact. energy: -0.618 local terms energy: -250.928169 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -56.066 Dist. restrs. and SS energy: -136.800 (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: 206 Temperature: 1.150000 Total energy: -846.839578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.839578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.639578 (E_RNA) where: Base-Base interactions energy: -482.936 where: short stacking energy: -188.625 Base-Backbone interact. energy: 0.565 local terms energy: -231.268486 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -54.484 Dist. restrs. and SS energy: -133.200 (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: 206 Temperature: 1.200000 Total energy: -821.314760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.314760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.114760 (E_RNA) where: Base-Base interactions energy: -463.097 where: short stacking energy: -192.649 Base-Backbone interact. energy: 0.336 local terms energy: -225.354013 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -54.222 Dist. restrs. and SS energy: -133.200 (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: 206 Temperature: 1.250000 Total energy: -760.044415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.044415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.844415 (E_RNA) where: Base-Base interactions energy: -451.371 where: short stacking energy: -183.764 Base-Backbone interact. energy: -2.522 local terms energy: -181.951648 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -33.432 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: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -764.558990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.558990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.358990 (E_RNA) where: Base-Base interactions energy: -403.365 where: short stacking energy: -153.354 Base-Backbone interact. energy: 0.827 local terms energy: -228.820440 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -55.915 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: -133.200 (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: 206 Temperature: 1.350000 Total energy: -732.284003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.284003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.084003 (E_RNA) where: Base-Base interactions energy: -399.649 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.843 local terms energy: -198.591221 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: -133.200 (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: 207 Temperature: 0.900000 Total energy: -1047.028968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.028968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.828968 (E_RNA) where: Base-Base interactions energy: -621.497 where: short stacking energy: -249.345 Base-Backbone interact. energy: -1.464 local terms energy: -290.868085 where: bonds (distance) C4'-P energy: -55.158 bonds (distance) P-C4' energy: -54.167 flat angles C4'-P-C4' energy: -67.132 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -76.212 Dist. restrs. and SS energy: -133.200 (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: 207 Temperature: 0.950000 Total energy: -1028.469204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.469204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.469204 (E_RNA) where: Base-Base interactions energy: -639.045 where: short stacking energy: -241.486 Base-Backbone interact. energy: -1.813 local terms energy: -252.610955 where: bonds (distance) C4'-P energy: -47.578 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -66.451 Dist. restrs. and SS energy: -135.000 (S_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: 207 Temperature: 1.000000 Total energy: -958.942334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.942334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.942334 (E_RNA) where: Base-Base interactions energy: -575.389 where: short stacking energy: -218.715 Base-Backbone interact. energy: -0.697 local terms energy: -247.856092 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -56.568 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -55.042 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -975.216168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.216168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.016168 (E_RNA) where: Base-Base interactions energy: -593.389 where: short stacking energy: -230.696 Base-Backbone interact. energy: -0.425 local terms energy: -248.202334 where: bonds (distance) C4'-P energy: -55.519 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -57.197 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: -133.200 (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: 207 Temperature: 1.100000 Total energy: -891.700470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.700470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.500470 (E_RNA) where: Base-Base interactions energy: -523.204 where: short stacking energy: -196.049 Base-Backbone interact. energy: -0.190 local terms energy: -235.106661 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -59.951 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: -133.200 (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: 207 Temperature: 1.150000 Total energy: -834.084445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.084445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.884445 (E_RNA) where: Base-Base interactions energy: -472.584 where: short stacking energy: -188.952 Base-Backbone interact. energy: -0.243 local terms energy: -228.057237 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -53.652 flat angles C4'-P-C4' energy: -45.191 flat angles P-C4'-P energy: -37.854 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: -133.200 (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: 207 Temperature: 1.200000 Total energy: -840.281006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.281006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.081006 (E_RNA) where: Base-Base interactions energy: -501.303 where: short stacking energy: -198.361 Base-Backbone interact. energy: 3.188 local terms energy: -208.965820 where: bonds (distance) C4'-P energy: -48.284 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: -133.200 (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: 207 Temperature: 1.250000 Total energy: -797.327500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.327500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.927500 (E_RNA) where: Base-Base interactions energy: -470.695 where: short stacking energy: -174.723 Base-Backbone interact. energy: 0.163 local terms energy: -195.395462 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: -131.400 (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: 207 Temperature: 1.300000 Total energy: -742.443348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.443348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.443348 (E_RNA) where: Base-Base interactions energy: -415.091 where: short stacking energy: -149.462 Base-Backbone interact. energy: -0.291 local terms energy: -192.061764 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: -135.000 (S_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: -717.416529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.416529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.616529 (E_RNA) where: Base-Base interactions energy: -413.316 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.486 local terms energy: -175.814518 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -26.343 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: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1026.061403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.061403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.061403 (E_RNA) where: Base-Base interactions energy: -603.186 where: short stacking energy: -242.845 Base-Backbone interact. energy: -0.043 local terms energy: -287.832710 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -63.008 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -73.195 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -989.041732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.041732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.241732 (E_RNA) where: Base-Base interactions energy: -589.098 where: short stacking energy: -233.933 Base-Backbone interact. energy: -0.788 local terms energy: -262.355432 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -60.310 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -67.136 Dist. restrs. and SS energy: -136.800 (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: 208 Temperature: 1.000000 Total energy: -973.241425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.241425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.441425 (E_RNA) where: Base-Base interactions energy: -571.180 where: short stacking energy: -240.138 Base-Backbone interact. energy: -0.088 local terms energy: -265.173812 where: bonds (distance) C4'-P energy: -54.893 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -68.419 Dist. restrs. and SS energy: -136.800 (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: 208 Temperature: 1.050000 Total energy: -955.499032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.499032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.499032 (E_RNA) where: Base-Base interactions energy: -579.889 where: short stacking energy: -236.087 Base-Backbone interact. energy: 0.167 local terms energy: -240.777239 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -63.827 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -914.668259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.668259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.668259 (E_RNA) where: Base-Base interactions energy: -547.811 where: short stacking energy: -216.140 Base-Backbone interact. energy: 1.735 local terms energy: -233.592410 where: bonds (distance) C4'-P energy: -59.370 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: -135.000 (S_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: 208 Temperature: 1.150000 Total energy: -813.691592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.691592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.291592 (E_RNA) where: Base-Base interactions energy: -466.376 where: short stacking energy: -172.023 Base-Backbone interact. energy: 1.572 local terms energy: -217.487368 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -51.160 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -811.889621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.889621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.089621 (E_RNA) where: Base-Base interactions energy: -474.192 where: short stacking energy: -195.534 Base-Backbone interact. energy: -0.168 local terms energy: -200.729472 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: -136.800 (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: 208 Temperature: 1.250000 Total energy: -794.426281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.426281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.226281 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.890 local terms energy: -223.375708 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -50.277 flat angles C4'-P-C4' energy: -55.170 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: -133.200 (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: 208 Temperature: 1.300000 Total energy: -749.508748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.508748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.108748 (E_RNA) where: Base-Base interactions energy: -424.557 where: short stacking energy: -164.153 Base-Backbone interact. energy: 0.266 local terms energy: -193.817537 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: -131.400 (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: 208 Temperature: 1.350000 Total energy: -717.887192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.887192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.887192 (E_RNA) where: Base-Base interactions energy: -405.983 where: short stacking energy: -139.549 Base-Backbone interact. energy: 0.381 local terms energy: -177.284724 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: -135.000 (S_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: 209 Temperature: 0.900000 Total energy: -1027.256321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.256321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.256321 (E_RNA) where: Base-Base interactions energy: -615.880 where: short stacking energy: -246.148 Base-Backbone interact. energy: -1.130 local terms energy: -275.246636 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -49.381 tors. eta vs tors. theta energy: -64.200 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1011.357109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.357109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.557109 (E_RNA) where: Base-Base interactions energy: -598.962 where: short stacking energy: -246.101 Base-Backbone interact. energy: -1.457 local terms energy: -274.137576 where: bonds (distance) C4'-P energy: -55.629 bonds (distance) P-C4' energy: -61.561 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -70.306 Dist. restrs. and SS energy: -136.800 (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: 209 Temperature: 1.000000 Total energy: -1005.992502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.992502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.192502 (E_RNA) where: Base-Base interactions energy: -598.014 where: short stacking energy: -239.818 Base-Backbone interact. energy: -1.396 local terms energy: -269.781744 where: bonds (distance) C4'-P energy: -52.467 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -65.875 Dist. restrs. and SS energy: -136.800 (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: 209 Temperature: 1.050000 Total energy: -962.515223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.515223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.315224 (E_RNA) where: Base-Base interactions energy: -565.989 where: short stacking energy: -224.334 Base-Backbone interact. energy: -2.887 local terms energy: -260.439236 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -56.554 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -65.755 Dist. restrs. and SS energy: -133.200 (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: 209 Temperature: 1.100000 Total energy: -916.989418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.989418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.789418 (E_RNA) where: Base-Base interactions energy: -573.434 where: short stacking energy: -210.182 Base-Backbone interact. energy: 9.010 local terms energy: -219.365017 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -56.418 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -861.557928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.557928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.357928 (E_RNA) where: Base-Base interactions energy: -495.522 where: short stacking energy: -216.101 Base-Backbone interact. energy: -1.358 local terms energy: -231.478192 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: -133.200 (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: 209 Temperature: 1.200000 Total energy: -802.023931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.023931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.023931 (E_RNA) where: Base-Base interactions energy: -445.863 where: short stacking energy: -186.886 Base-Backbone interact. energy: 1.157 local terms energy: -222.318201 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -46.420 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -790.678746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.678746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.278746 (E_RNA) where: Base-Base interactions energy: -433.593 where: short stacking energy: -172.354 Base-Backbone interact. energy: -1.177 local terms energy: -224.509154 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -36.850 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: -131.400 (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: 209 Temperature: 1.300000 Total energy: -734.526910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.526910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.326910 (E_RNA) where: Base-Base interactions energy: -413.251 where: short stacking energy: -157.271 Base-Backbone interact. energy: -0.752 local terms energy: -187.324093 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: -133.200 (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: 209 Temperature: 1.350000 Total energy: -732.877362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.877362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.077362 (E_RNA) where: Base-Base interactions energy: -401.172 where: short stacking energy: -150.682 Base-Backbone interact. energy: -1.407 local terms energy: -193.498064 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -47.099 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1030.815012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.815012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.615012 (E_RNA) where: Base-Base interactions energy: -623.463 where: short stacking energy: -252.413 Base-Backbone interact. energy: 0.251 local terms energy: -274.403665 where: bonds (distance) C4'-P energy: -49.229 bonds (distance) P-C4' energy: -60.441 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -69.761 Dist. restrs. and SS energy: -133.200 (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: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1018.315518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.315518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.315518 (E_RNA) where: Base-Base interactions energy: -608.871 where: short stacking energy: -248.450 Base-Backbone interact. energy: 0.822 local terms energy: -275.267010 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -59.113 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -71.406 Dist. restrs. and SS energy: -135.000 (S_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: 210 Temperature: 1.000000 Total energy: -1014.299662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.299662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.299662 (E_RNA) where: Base-Base interactions energy: -597.202 where: short stacking energy: -229.905 Base-Backbone interact. energy: -0.293 local terms energy: -281.804109 where: bonds (distance) C4'-P energy: -51.562 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -62.198 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -72.767 Dist. restrs. and SS energy: -135.000 (S_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: 210 Temperature: 1.050000 Total energy: -950.075494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.075494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.875494 (E_RNA) where: Base-Base interactions energy: -551.743 where: short stacking energy: -220.736 Base-Backbone interact. energy: -0.710 local terms energy: -264.422944 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -61.743 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -61.751 Dist. restrs. and SS energy: -133.200 (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: 210 Temperature: 1.100000 Total energy: -887.814253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.814253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.814253 (E_RNA) where: Base-Base interactions energy: -517.546 where: short stacking energy: -206.041 Base-Backbone interact. energy: -0.751 local terms energy: -234.517957 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -50.520 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -898.184560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.184560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.384560 (E_RNA) where: Base-Base interactions energy: -533.917 where: short stacking energy: -221.064 Base-Backbone interact. energy: 5.979 local terms energy: -233.446755 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -32.604 tors. eta vs tors. theta energy: -55.469 Dist. restrs. and SS energy: -136.800 (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: 210 Temperature: 1.200000 Total energy: -856.040404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.040404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.240404 (E_RNA) where: Base-Base interactions energy: -484.153 where: short stacking energy: -202.914 Base-Backbone interact. energy: 1.688 local terms energy: -236.774570 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -59.922 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -54.084 Dist. restrs. and SS energy: -136.800 (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: 210 Temperature: 1.250000 Total energy: -788.897179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.897179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.697179 (E_RNA) where: Base-Base interactions energy: -441.287 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.722 local terms energy: -213.688695 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: -133.200 (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: 210 Temperature: 1.300000 Total energy: -740.023251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.023251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.623251 (E_RNA) where: Base-Base interactions energy: -411.014 where: short stacking energy: -159.368 Base-Backbone interact. energy: 0.976 local terms energy: -198.585375 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: -131.400 (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: 210 Temperature: 1.350000 Total energy: -726.074126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.074126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.874126 (E_RNA) where: Base-Base interactions energy: -393.521 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.451 local terms energy: -198.902117 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -28.397 Dist. restrs. and SS energy: -133.200 (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: 211 Temperature: 0.900000 Total energy: -1022.193480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.193480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.393480 (E_RNA) where: Base-Base interactions energy: -599.446 where: short stacking energy: -265.568 Base-Backbone interact. energy: -3.454 local terms energy: -282.493426 where: bonds (distance) C4'-P energy: -55.544 bonds (distance) P-C4' energy: -55.930 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -44.643 tors. eta vs tors. theta energy: -70.171 Dist. restrs. and SS energy: -136.800 (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: 211 Temperature: 0.950000 Total energy: -1040.188893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.188893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.388893 (E_RNA) where: Base-Base interactions energy: -642.803 where: short stacking energy: -249.173 Base-Backbone interact. energy: 5.333 local terms energy: -265.918914 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -50.704 flat angles C4'-P-C4' energy: -61.918 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -72.338 Dist. restrs. and SS energy: -136.800 (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: 211 Temperature: 1.000000 Total energy: -997.616695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.616695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.216695 (E_RNA) where: Base-Base interactions energy: -598.440 where: short stacking energy: -247.496 Base-Backbone interact. energy: -1.107 local terms energy: -266.669121 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -57.778 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -39.467 tors. eta vs tors. theta energy: -73.237 Dist. restrs. and SS energy: -131.400 (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: 211 Temperature: 1.050000 Total energy: -946.310261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.310261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.510261 (E_RNA) where: Base-Base interactions energy: -533.819 where: short stacking energy: -225.327 Base-Backbone interact. energy: 1.032 local terms energy: -276.722544 where: bonds (distance) C4'-P energy: -59.367 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -51.474 flat angles P-C4'-P energy: -41.370 tors. eta vs tors. theta energy: -69.283 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -925.300320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.300320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.100320 (E_RNA) where: Base-Base interactions energy: -542.897 where: short stacking energy: -227.864 Base-Backbone interact. energy: 2.228 local terms energy: -251.431136 where: bonds (distance) C4'-P energy: -43.489 bonds (distance) P-C4' energy: -53.462 flat angles C4'-P-C4' energy: -60.916 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -57.190 Dist. restrs. and SS energy: -133.200 (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: 211 Temperature: 1.150000 Total energy: -884.445720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.445720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.245720 (E_RNA) where: Base-Base interactions energy: -503.268 where: short stacking energy: -225.776 Base-Backbone interact. energy: -0.390 local terms energy: -247.587739 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -52.732 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -39.906 tors. eta vs tors. theta energy: -64.422 Dist. restrs. and SS energy: -133.200 (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: 211 Temperature: 1.200000 Total energy: -834.797398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.797398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.197398 (E_RNA) where: Base-Base interactions energy: -482.851 where: short stacking energy: -189.319 Base-Backbone interact. energy: -2.380 local terms energy: -219.966669 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -41.948 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: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -787.041276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.041276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.841276 (E_RNA) where: Base-Base interactions energy: -459.236 where: short stacking energy: -167.379 Base-Backbone interact. energy: -1.602 local terms energy: -193.003215 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: -133.200 (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: 211 Temperature: 1.300000 Total energy: -747.264276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.264276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.064276 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -152.857 Base-Backbone interact. energy: 0.117 local terms energy: -204.855698 where: bonds (distance) C4'-P energy: -53.985 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: -133.200 (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: 211 Temperature: 1.350000 Total energy: -726.699751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.699751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.299751 (E_RNA) where: Base-Base interactions energy: -404.196 where: short stacking energy: -145.061 Base-Backbone interact. energy: -0.793 local terms energy: -190.310780 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -30.793 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1029.428301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.428301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.428301 (E_RNA) where: Base-Base interactions energy: -604.332 where: short stacking energy: -248.993 Base-Backbone interact. energy: -2.229 local terms energy: -287.867353 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -63.287 flat angles C4'-P-C4' energy: -66.144 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -66.413 Dist. restrs. and SS energy: -135.000 (S_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: 212 Temperature: 0.950000 Total energy: -1018.054733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.054733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.054733 (E_RNA) where: Base-Base interactions energy: -620.507 where: short stacking energy: -259.674 Base-Backbone interact. energy: 0.392 local terms energy: -262.939359 where: bonds (distance) C4'-P energy: -46.665 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -73.218 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -947.969292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.969292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.969292 (E_RNA) where: Base-Base interactions energy: -545.722 where: short stacking energy: -219.355 Base-Backbone interact. energy: -1.160 local terms energy: -266.087262 where: bonds (distance) C4'-P energy: -55.699 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -63.211 Dist. restrs. and SS energy: -135.000 (S_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: 212 Temperature: 1.050000 Total energy: -907.594662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.594662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.394662 (E_RNA) where: Base-Base interactions energy: -528.375 where: short stacking energy: -200.582 Base-Backbone interact. energy: -0.391 local terms energy: -245.628441 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -53.236 flat angles C4'-P-C4' energy: -54.236 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -55.553 Dist. restrs. and SS energy: -133.200 (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: 212 Temperature: 1.100000 Total energy: -937.783166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.783166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.783166 (E_RNA) where: Base-Base interactions energy: -543.796 where: short stacking energy: -228.466 Base-Backbone interact. energy: -1.392 local terms energy: -257.595525 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -70.751 Dist. restrs. and SS energy: -135.000 (S_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: 212 Temperature: 1.150000 Total energy: -861.341809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.341809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.341809 (E_RNA) where: Base-Base interactions energy: -491.054 where: short stacking energy: -203.812 Base-Backbone interact. energy: -0.525 local terms energy: -234.763076 where: bonds (distance) C4'-P energy: -55.390 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -854.091958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.091958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.091958 (E_RNA) where: Base-Base interactions energy: -506.658 where: short stacking energy: -200.685 Base-Backbone interact. energy: -1.055 local terms energy: -211.379685 where: bonds (distance) C4'-P energy: -48.685 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -763.590102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.590102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.390102 (E_RNA) where: Base-Base interactions energy: -432.553 where: short stacking energy: -168.097 Base-Backbone interact. energy: 0.275 local terms energy: -198.111598 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: -133.200 (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: 212 Temperature: 1.300000 Total energy: -728.965133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.965133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165133 (E_RNA) where: Base-Base interactions energy: -400.320 where: short stacking energy: -156.518 Base-Backbone interact. energy: 2.689 local terms energy: -194.533689 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: -136.800 (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: 212 Temperature: 1.350000 Total energy: -705.428634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.428634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.228634 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -157.642 Base-Backbone interact. energy: 1.801 local terms energy: -171.873602 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: -133.200 (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: 213 Temperature: 0.900000 Total energy: -1013.990096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.990096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.790096 (E_RNA) where: Base-Base interactions energy: -603.744 where: short stacking energy: -238.694 Base-Backbone interact. energy: -0.751 local terms energy: -276.295073 where: bonds (distance) C4'-P energy: -57.679 bonds (distance) P-C4' energy: -57.832 flat angles C4'-P-C4' energy: -63.113 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -66.727 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1013.158337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.158337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.158337 (E_RNA) where: Base-Base interactions energy: -606.524 where: short stacking energy: -245.719 Base-Backbone interact. energy: -1.042 local terms energy: -270.592630 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -57.266 flat angles C4'-P-C4' energy: -62.262 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -69.668 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -991.871384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.871384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.071384 (E_RNA) where: Base-Base interactions energy: -591.581 where: short stacking energy: -245.871 Base-Backbone interact. energy: -0.015 local terms energy: -263.475250 where: bonds (distance) C4'-P energy: -50.201 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -67.523 Dist. restrs. and SS energy: -136.800 (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: 213 Temperature: 1.050000 Total energy: -938.345784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.345784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.945784 (E_RNA) where: Base-Base interactions energy: -556.144 where: short stacking energy: -230.355 Base-Backbone interact. energy: 0.245 local terms energy: -251.045971 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -51.970 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -39.016 tors. eta vs tors. theta energy: -63.499 Dist. restrs. and SS energy: -131.400 (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: 213 Temperature: 1.100000 Total energy: -920.376948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.376948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.376948 (E_RNA) where: Base-Base interactions energy: -545.410 where: short stacking energy: -216.594 Base-Backbone interact. energy: 1.503 local terms energy: -241.470216 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -58.771 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -874.638050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.638050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.238050 (E_RNA) where: Base-Base interactions energy: -502.477 where: short stacking energy: -188.911 Base-Backbone interact. energy: 0.835 local terms energy: -241.596156 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: -131.400 (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: 213 Temperature: 1.200000 Total energy: -831.621508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.621508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.221508 (E_RNA) where: Base-Base interactions energy: -462.018 where: short stacking energy: -192.234 Base-Backbone interact. energy: -0.466 local terms energy: -237.736552 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -55.836 Dist. restrs. and SS energy: -131.400 (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: 213 Temperature: 1.250000 Total energy: -787.748876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.748876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.348876 (E_RNA) where: Base-Base interactions energy: -441.774 where: short stacking energy: -167.367 Base-Backbone interact. energy: -1.238 local terms energy: -213.336718 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: -131.400 (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: 213 Temperature: 1.300000 Total energy: -739.171318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.171318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.971318 (E_RNA) where: Base-Base interactions energy: -409.752 where: short stacking energy: -157.177 Base-Backbone interact. energy: 0.199 local terms energy: -196.419183 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: -133.200 (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: 213 Temperature: 1.350000 Total energy: -729.387729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.387729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.387729 (E_RNA) where: Base-Base interactions energy: -391.898 where: short stacking energy: -162.305 Base-Backbone interact. energy: 0.094 local terms energy: -202.583977 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1026.052992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.052992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.052992 (E_RNA) where: Base-Base interactions energy: -624.009 where: short stacking energy: -255.962 Base-Backbone interact. energy: -1.869 local terms energy: -265.175078 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -48.072 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -68.881 Dist. restrs. and SS energy: -135.000 (S_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: 214 Temperature: 0.950000 Total energy: -1025.169710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.169710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.169710 (E_RNA) where: Base-Base interactions energy: -602.180 where: short stacking energy: -240.501 Base-Backbone interact. energy: -1.994 local terms energy: -285.996045 where: bonds (distance) C4'-P energy: -56.378 bonds (distance) P-C4' energy: -58.192 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -39.869 tors. eta vs tors. theta energy: -70.801 Dist. restrs. and SS energy: -135.000 (S_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: 214 Temperature: 1.000000 Total energy: -986.490063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.490063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.690063 (E_RNA) where: Base-Base interactions energy: -582.419 where: short stacking energy: -236.913 Base-Backbone interact. energy: -2.374 local terms energy: -264.896985 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -55.428 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -68.415 Dist. restrs. and SS energy: -136.800 (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: 214 Temperature: 1.050000 Total energy: -978.435019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.435019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.635019 (E_RNA) where: Base-Base interactions energy: -582.507 where: short stacking energy: -231.477 Base-Backbone interact. energy: -1.516 local terms energy: -257.612190 where: bonds (distance) C4'-P energy: -51.334 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -77.134 Dist. restrs. and SS energy: -136.800 (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: 214 Temperature: 1.100000 Total energy: -917.648226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.648226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.648226 (E_RNA) where: Base-Base interactions energy: -533.924 where: short stacking energy: -199.426 Base-Backbone interact. energy: 0.002 local terms energy: -248.726832 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -55.169 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -858.223639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.223639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.023639 (E_RNA) where: Base-Base interactions energy: -497.881 where: short stacking energy: -178.986 Base-Backbone interact. energy: -2.021 local terms energy: -225.121735 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -894.543015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.543015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.743016 (E_RNA) where: Base-Base interactions energy: -526.803 where: short stacking energy: -206.737 Base-Backbone interact. energy: -0.147 local terms energy: -230.792608 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -55.769 Dist. restrs. and SS energy: -136.800 (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: 214 Temperature: 1.250000 Total energy: -792.903002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.903002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.903002 (E_RNA) where: Base-Base interactions energy: -456.034 where: short stacking energy: -170.826 Base-Backbone interact. energy: -2.350 local terms energy: -199.518657 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -52.278 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -715.152062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.152062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.552062 (E_RNA) where: Base-Base interactions energy: -389.154 where: short stacking energy: -151.996 Base-Backbone interact. energy: -2.506 local terms energy: -193.892046 where: bonds (distance) C4'-P energy: -47.200 bonds (distance) P-C4' energy: -54.909 flat angles C4'-P-C4' energy: -42.801 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -24.835 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: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -720.623602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.623602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.823602 (E_RNA) where: Base-Base interactions energy: -389.942 where: short stacking energy: -149.182 Base-Backbone interact. energy: -1.109 local terms energy: -192.772048 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1030.007211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.007211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.207211 (E_RNA) where: Base-Base interactions energy: -617.365 where: short stacking energy: -255.526 Base-Backbone interact. energy: -0.183 local terms energy: -275.659701 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -42.557 tors. eta vs tors. theta energy: -70.106 Dist. restrs. and SS energy: -136.800 (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: 215 Temperature: 0.950000 Total energy: -1030.876875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.876875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.076875 (E_RNA) where: Base-Base interactions energy: -605.160 where: short stacking energy: -239.259 Base-Backbone interact. energy: -1.457 local terms energy: -287.459949 where: bonds (distance) C4'-P energy: -58.264 bonds (distance) P-C4' energy: -58.121 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -43.730 tors. eta vs tors. theta energy: -72.085 Dist. restrs. and SS energy: -136.800 (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: 215 Temperature: 1.000000 Total energy: -965.835688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.835688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.635688 (E_RNA) where: Base-Base interactions energy: -565.737 where: short stacking energy: -218.866 Base-Backbone interact. energy: -0.325 local terms energy: -266.573560 where: bonds (distance) C4'-P energy: -48.819 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -58.692 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -65.444 Dist. restrs. and SS energy: -133.200 (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: 215 Temperature: 1.050000 Total energy: -913.941882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.941882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.741882 (E_RNA) where: Base-Base interactions energy: -527.153 where: short stacking energy: -204.661 Base-Backbone interact. energy: 0.055 local terms energy: -253.644684 where: bonds (distance) C4'-P energy: -47.940 bonds (distance) P-C4' energy: -58.995 flat angles C4'-P-C4' energy: -60.570 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -55.660 Dist. restrs. and SS energy: -133.200 (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: 215 Temperature: 1.100000 Total energy: -950.899789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.899789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.499789 (E_RNA) where: Base-Base interactions energy: -566.491 where: short stacking energy: -237.987 Base-Backbone interact. energy: -0.815 local terms energy: -261.193338 where: bonds (distance) C4'-P energy: -56.484 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -58.989 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -75.400 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: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -922.399212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.399212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.799212 (E_RNA) where: Base-Base interactions energy: -531.836 where: short stacking energy: -212.931 Base-Backbone interact. energy: -1.596 local terms energy: -259.367964 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -59.068 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -837.505780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.505780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.705780 (E_RNA) where: Base-Base interactions energy: -481.181 where: short stacking energy: -185.254 Base-Backbone interact. energy: -0.351 local terms energy: -219.174245 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -52.719 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: -136.800 (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: 215 Temperature: 1.250000 Total energy: -791.812531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.812531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.212531 (E_RNA) where: Base-Base interactions energy: -437.794 where: short stacking energy: -180.888 Base-Backbone interact. energy: -0.979 local terms energy: -223.439728 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -39.600 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: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -726.798764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.798764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.798764 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -168.907 Base-Backbone interact. energy: 0.740 local terms energy: -190.246348 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: -126.000 (S_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: 215 Temperature: 1.350000 Total energy: -657.743846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.743846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.143846 (E_RNA) where: Base-Base interactions energy: -361.218 where: short stacking energy: -144.016 Base-Backbone interact. energy: -0.193 local terms energy: -175.733147 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -28.264 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: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1035.029110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.029110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.229110 (E_RNA) where: Base-Base interactions energy: -615.055 where: short stacking energy: -249.253 Base-Backbone interact. energy: -0.656 local terms energy: -282.517485 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -57.486 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -73.009 Dist. restrs. and SS energy: -136.800 (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: 216 Temperature: 0.950000 Total energy: -979.605770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.605770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.405770 (E_RNA) where: Base-Base interactions energy: -585.778 where: short stacking energy: -238.370 Base-Backbone interact. energy: -1.222 local terms energy: -259.405438 where: bonds (distance) C4'-P energy: -48.245 bonds (distance) P-C4' energy: -61.565 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -62.843 Dist. restrs. and SS energy: -133.200 (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: 216 Temperature: 1.000000 Total energy: -948.998503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.998503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.998503 (E_RNA) where: Base-Base interactions energy: -548.319 where: short stacking energy: -230.050 Base-Backbone interact. energy: -0.388 local terms energy: -265.291072 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -58.014 flat angles P-C4'-P energy: -41.248 tors. eta vs tors. theta energy: -61.024 Dist. restrs. and SS energy: -135.000 (S_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: 216 Temperature: 1.050000 Total energy: -957.033901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.033901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.033901 (E_RNA) where: Base-Base interactions energy: -561.611 where: short stacking energy: -221.983 Base-Backbone interact. energy: -2.176 local terms energy: -258.246293 where: bonds (distance) C4'-P energy: -58.826 bonds (distance) P-C4' energy: -58.929 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -60.490 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -919.805287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.805287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.805287 (E_RNA) where: Base-Base interactions energy: -547.322 where: short stacking energy: -211.075 Base-Backbone interact. energy: -0.424 local terms energy: -237.059336 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -55.262 Dist. restrs. and SS energy: -135.000 (S_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: 216 Temperature: 1.150000 Total energy: -935.661315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.661315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.261315 (E_RNA) where: Base-Base interactions energy: -560.860 where: short stacking energy: -228.584 Base-Backbone interact. energy: -0.691 local terms energy: -242.709910 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -46.955 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -65.883 Dist. restrs. and SS energy: -131.400 (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: 216 Temperature: 1.200000 Total energy: -849.501001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.501001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.301001 (E_RNA) where: Base-Base interactions energy: -487.105 where: short stacking energy: -200.963 Base-Backbone interact. energy: -0.534 local terms energy: -228.662835 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -54.796 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -782.036512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.036512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.236512 (E_RNA) where: Base-Base interactions energy: -429.351 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.404 local terms energy: -215.481380 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -46.579 flat angles C4'-P-C4' energy: -50.659 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: -136.800 (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: 216 Temperature: 1.300000 Total energy: -734.713082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.713082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.313082 (E_RNA) where: Base-Base interactions energy: -404.361 where: short stacking energy: -161.825 Base-Backbone interact. energy: 1.524 local terms energy: -200.476374 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -60.491 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: -131.400 (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: 216 Temperature: 1.350000 Total energy: -637.777240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.777240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.377240 (E_RNA) where: Base-Base interactions energy: -342.464 where: short stacking energy: -145.287 Base-Backbone interact. energy: 1.172 local terms energy: -183.084786 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -31.745 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: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1050.889362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.889362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.889362 (E_RNA) where: Base-Base interactions energy: -648.992 where: short stacking energy: -253.779 Base-Backbone interact. energy: -0.549 local terms energy: -266.348893 where: bonds (distance) C4'-P energy: -59.858 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -73.506 Dist. restrs. and SS energy: -135.000 (S_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: 217 Temperature: 0.950000 Total energy: -980.804247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.804247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.804247 (E_RNA) where: Base-Base interactions energy: -570.055 where: short stacking energy: -229.228 Base-Backbone interact. energy: -0.808 local terms energy: -274.941469 where: bonds (distance) C4'-P energy: -60.724 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -61.482 flat angles P-C4'-P energy: -40.366 tors. eta vs tors. theta energy: -65.083 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -967.258204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.258204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.458204 (E_RNA) where: Base-Base interactions energy: -579.624 where: short stacking energy: -241.691 Base-Backbone interact. energy: 0.492 local terms energy: -251.325976 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -940.121192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.121192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.121192 (E_RNA) where: Base-Base interactions energy: -557.370 where: short stacking energy: -221.616 Base-Backbone interact. energy: 1.052 local terms energy: -248.803117 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: -135.000 (S_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: 217 Temperature: 1.100000 Total energy: -929.328696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.328696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.928696 (E_RNA) where: Base-Base interactions energy: -538.621 where: short stacking energy: -210.499 Base-Backbone interact. energy: 3.169 local terms energy: -262.477527 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -54.268 flat angles P-C4'-P energy: -45.917 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: -131.400 (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: 217 Temperature: 1.150000 Total energy: -907.007283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.007283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.007283 (E_RNA) where: Base-Base interactions energy: -551.539 where: short stacking energy: -230.666 Base-Backbone interact. energy: -0.011 local terms energy: -220.457260 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -48.883 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -820.936975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.936975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.736975 (E_RNA) where: Base-Base interactions energy: -475.999 where: short stacking energy: -200.207 Base-Backbone interact. energy: -1.269 local terms energy: -210.469211 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: -133.200 (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: 217 Temperature: 1.250000 Total energy: -738.916182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.916182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.716182 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -154.618 Base-Backbone interact. energy: -1.402 local terms energy: -198.117935 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: -133.200 (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: 217 Temperature: 1.300000 Total energy: -765.561102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.561102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.361102 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -168.434 Base-Backbone interact. energy: -2.496 local terms energy: -201.447476 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: -133.200 (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: 217 Temperature: 1.350000 Total energy: -638.265112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.265112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.865112 (E_RNA) where: Base-Base interactions energy: -333.236 where: short stacking energy: -133.812 Base-Backbone interact. energy: 0.650 local terms energy: -192.278863 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -32.434 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: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1042.503371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.503371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.703371 (E_RNA) where: Base-Base interactions energy: -621.507 where: short stacking energy: -236.590 Base-Backbone interact. energy: -0.810 local terms energy: -283.387184 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -62.467 flat angles C4'-P-C4' energy: -61.724 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -71.847 Dist. restrs. and SS energy: -136.800 (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: 218 Temperature: 0.950000 Total energy: -1041.526512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.526512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.526512 (E_RNA) where: Base-Base interactions energy: -626.743 where: short stacking energy: -242.814 Base-Backbone interact. energy: -0.243 local terms energy: -279.540044 where: bonds (distance) C4'-P energy: -50.264 bonds (distance) P-C4' energy: -58.495 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -45.592 tors. eta vs tors. theta energy: -69.781 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1007.079864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.079864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.279864 (E_RNA) where: Base-Base interactions energy: -589.717 where: short stacking energy: -229.503 Base-Backbone interact. energy: -1.114 local terms energy: -279.449029 where: bonds (distance) C4'-P energy: -56.780 bonds (distance) P-C4' energy: -56.120 flat angles C4'-P-C4' energy: -64.247 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -61.878 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -942.609870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.609870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.609870 (E_RNA) where: Base-Base interactions energy: -563.132 where: short stacking energy: -243.958 Base-Backbone interact. energy: -0.933 local terms energy: -243.544505 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -64.511 Dist. restrs. and SS energy: -135.000 (S_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: 218 Temperature: 1.100000 Total energy: -936.637446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.637446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.237446 (E_RNA) where: Base-Base interactions energy: -566.084 where: short stacking energy: -225.427 Base-Backbone interact. energy: -0.821 local terms energy: -238.332502 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -57.042 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -63.091 Dist. restrs. and SS energy: -131.400 (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: 218 Temperature: 1.150000 Total energy: -870.687027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.687027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.687027 (E_RNA) where: Base-Base interactions energy: -491.994 where: short stacking energy: -207.086 Base-Backbone interact. energy: 1.971 local terms energy: -245.664037 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -61.447 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -846.494944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.494944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.094944 (E_RNA) where: Base-Base interactions energy: -484.596 where: short stacking energy: -203.121 Base-Backbone interact. energy: 1.050 local terms energy: -231.548839 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: -131.400 (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: 218 Temperature: 1.250000 Total energy: -730.932521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.932521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.532521 (E_RNA) where: Base-Base interactions energy: -401.057 where: short stacking energy: -164.487 Base-Backbone interact. energy: 1.048 local terms energy: -199.523149 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -763.109846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.109846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.909846 (E_RNA) where: Base-Base interactions energy: -428.669 where: short stacking energy: -189.521 Base-Backbone interact. energy: -0.786 local terms energy: -200.454663 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: -133.200 (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: 218 Temperature: 1.350000 Total energy: -733.509663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.509663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.909663 (E_RNA) where: Base-Base interactions energy: -414.814 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.491 local terms energy: -188.605202 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1064.443984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.443984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.643984 (E_RNA) where: Base-Base interactions energy: -637.787 where: short stacking energy: -254.251 Base-Backbone interact. energy: -1.979 local terms energy: -287.877499 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -65.948 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -74.046 Dist. restrs. and SS energy: -136.800 (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: 219 Temperature: 0.950000 Total energy: -1031.910223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.910223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.910223 (E_RNA) where: Base-Base interactions energy: -615.123 where: short stacking energy: -257.337 Base-Backbone interact. energy: 0.492 local terms energy: -282.279674 where: bonds (distance) C4'-P energy: -54.686 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -61.359 flat angles P-C4'-P energy: -39.884 tors. eta vs tors. theta energy: -73.146 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -975.629921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.629921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.829921 (E_RNA) where: Base-Base interactions energy: -576.347 where: short stacking energy: -226.060 Base-Backbone interact. energy: -0.310 local terms energy: -262.172777 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -53.960 flat angles C4'-P-C4' energy: -51.984 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -65.462 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -947.700165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.700165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.500165 (E_RNA) where: Base-Base interactions energy: -571.975 where: short stacking energy: -234.429 Base-Backbone interact. energy: -1.661 local terms energy: -240.864386 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -60.547 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -62.735 Dist. restrs. and SS energy: -133.200 (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: 219 Temperature: 1.100000 Total energy: -911.370467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.370467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.170467 (E_RNA) where: Base-Base interactions energy: -539.538 where: short stacking energy: -222.709 Base-Backbone interact. energy: -1.979 local terms energy: -236.653406 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -57.619 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -61.081 Dist. restrs. and SS energy: -133.200 (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: 219 Temperature: 1.150000 Total energy: -863.233340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.233340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.433340 (E_RNA) where: Base-Base interactions energy: -477.188 where: short stacking energy: -192.443 Base-Backbone interact. energy: -2.632 local terms energy: -246.612616 where: bonds (distance) C4'-P energy: -54.999 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -56.297 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: -136.800 (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: 219 Temperature: 1.200000 Total energy: -831.105614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.105614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.105614 (E_RNA) where: Base-Base interactions energy: -477.917 where: short stacking energy: -201.035 Base-Backbone interact. energy: 0.182 local terms energy: -227.370403 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -60.222 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -784.770242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.770242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.770242 (E_RNA) where: Base-Base interactions energy: -432.262 where: short stacking energy: -174.277 Base-Backbone interact. energy: 0.121 local terms energy: -217.629436 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -737.313840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.313840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.113840 (E_RNA) where: Base-Base interactions energy: -414.548 where: short stacking energy: -165.002 Base-Backbone interact. energy: -1.826 local terms energy: -187.739691 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -46.092 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: -133.200 (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: 219 Temperature: 1.350000 Total energy: -706.148587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.148587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.948587 (E_RNA) where: Base-Base interactions energy: -392.834 where: short stacking energy: -153.384 Base-Backbone interact. energy: 3.658 local terms energy: -192.772701 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: -124.200 (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: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1055.857104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.857104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.057104 (E_RNA) where: Base-Base interactions energy: -645.669 where: short stacking energy: -246.574 Base-Backbone interact. energy: -2.252 local terms energy: -271.136235 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -65.845 Dist. restrs. and SS energy: -136.800 (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: 220 Temperature: 0.950000 Total energy: -1016.974225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.974225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.774225 (E_RNA) where: Base-Base interactions energy: -602.523 where: short stacking energy: -244.414 Base-Backbone interact. energy: -1.074 local terms energy: -280.176582 where: bonds (distance) C4'-P energy: -57.536 bonds (distance) P-C4' energy: -54.585 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -37.676 tors. eta vs tors. theta energy: -72.408 Dist. restrs. and SS energy: -133.200 (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: 220 Temperature: 1.000000 Total energy: -1010.040320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.040320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.240320 (E_RNA) where: Base-Base interactions energy: -608.622 where: short stacking energy: -241.595 Base-Backbone interact. energy: 1.422 local terms energy: -266.040422 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -60.600 flat angles C4'-P-C4' energy: -52.090 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -66.692 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -919.474630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.474630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.474630 (E_RNA) where: Base-Base interactions energy: -530.776 where: short stacking energy: -227.339 Base-Backbone interact. energy: 1.603 local terms energy: -255.301348 where: bonds (distance) C4'-P energy: -61.596 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -56.537 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -65.296 Dist. restrs. and SS energy: -135.000 (S_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: 220 Temperature: 1.100000 Total energy: -882.126600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.126600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.926600 (E_RNA) where: Base-Base interactions energy: -523.049 where: short stacking energy: -203.449 Base-Backbone interact. energy: -2.124 local terms energy: -223.753593 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: -133.200 (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: 220 Temperature: 1.150000 Total energy: -858.951550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.951550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.151550 (E_RNA) where: Base-Base interactions energy: -484.162 where: short stacking energy: -192.680 Base-Backbone interact. energy: 0.574 local terms energy: -238.563872 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: -136.800 (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: 220 Temperature: 1.200000 Total energy: -834.652887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.652887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.852887 (E_RNA) where: Base-Base interactions energy: -494.059 where: short stacking energy: -195.826 Base-Backbone interact. energy: -1.538 local terms energy: -202.255592 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -40.031 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -809.377174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.377174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.777174 (E_RNA) where: Base-Base interactions energy: -451.885 where: short stacking energy: -171.570 Base-Backbone interact. energy: -2.334 local terms energy: -225.558079 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -724.888361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.888361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.888361 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -151.566 Base-Backbone interact. energy: -1.239 local terms energy: -167.857456 where: bonds (distance) C4'-P energy: -41.427 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -21.941 Dist. restrs. and SS energy: -135.000 (S_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: 220 Temperature: 1.350000 Total energy: -707.520996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.520996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.920996 (E_RNA) where: Base-Base interactions energy: -399.813 where: short stacking energy: -159.863 Base-Backbone interact. energy: 0.250 local terms energy: -178.357584 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -54.040 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -34.822 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: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1050.996565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.996565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.196565 (E_RNA) where: Base-Base interactions energy: -644.222 where: short stacking energy: -247.126 Base-Backbone interact. energy: 0.540 local terms energy: -270.514567 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -59.791 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -65.391 Dist. restrs. and SS energy: -136.800 (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: 221 Temperature: 0.950000 Total energy: -1016.001569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.001569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.201569 (E_RNA) where: Base-Base interactions energy: -623.655 where: short stacking energy: -241.837 Base-Backbone interact. energy: -2.247 local terms energy: -253.299502 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -62.759 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -65.955 Dist. restrs. and SS energy: -136.800 (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: 221 Temperature: 1.000000 Total energy: -1010.158833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.158833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.158833 (E_RNA) where: Base-Base interactions energy: -608.409 where: short stacking energy: -252.193 Base-Backbone interact. energy: -0.851 local terms energy: -265.898426 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -74.804 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -930.929495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.929495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.529495 (E_RNA) where: Base-Base interactions energy: -543.787 where: short stacking energy: -217.086 Base-Backbone interact. energy: -1.862 local terms energy: -253.880652 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -58.147 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -55.550 Dist. restrs. and SS energy: -131.400 (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: 221 Temperature: 1.100000 Total energy: -882.106974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.106974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.306974 (E_RNA) where: Base-Base interactions energy: -511.055 where: short stacking energy: -207.933 Base-Backbone interact. energy: -1.019 local terms energy: -233.232641 where: bonds (distance) C4'-P energy: -54.973 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -29.290 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: -136.800 (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: 221 Temperature: 1.150000 Total energy: -835.224272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.224272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.224272 (E_RNA) where: Base-Base interactions energy: -476.998 where: short stacking energy: -198.548 Base-Backbone interact. energy: 1.324 local terms energy: -224.550262 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -60.492 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -791.794066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.794066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.794066 (E_RNA) where: Base-Base interactions energy: -457.014 where: short stacking energy: -176.737 Base-Backbone interact. energy: 1.257 local terms energy: -201.036647 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -800.000923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.000923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.000923 (E_RNA) where: Base-Base interactions energy: -454.639 where: short stacking energy: -192.250 Base-Backbone interact. energy: -0.528 local terms energy: -209.833969 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -51.838 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -730.045306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.045306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.245306 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.830 local terms energy: -180.390143 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: -136.800 (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: 221 Temperature: 1.350000 Total energy: -722.276560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.276560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.076560 (E_RNA) where: Base-Base interactions energy: -387.021 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.414 local terms energy: -201.640693 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1054.036675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.036675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.236675 (E_RNA) where: Base-Base interactions energy: -630.523 where: short stacking energy: -245.560 Base-Backbone interact. energy: -1.754 local terms energy: -284.960229 where: bonds (distance) C4'-P energy: -53.789 bonds (distance) P-C4' energy: -58.868 flat angles C4'-P-C4' energy: -58.085 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -75.366 Dist. restrs. and SS energy: -136.800 (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: 222 Temperature: 0.950000 Total energy: -1016.882596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.882596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.082596 (E_RNA) where: Base-Base interactions energy: -603.435 where: short stacking energy: -235.577 Base-Backbone interact. energy: 0.862 local terms energy: -277.510300 where: bonds (distance) C4'-P energy: -51.660 bonds (distance) P-C4' energy: -60.908 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -66.325 Dist. restrs. and SS energy: -136.800 (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: 222 Temperature: 1.000000 Total energy: -996.038929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.038929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.238929 (E_RNA) where: Base-Base interactions energy: -589.631 where: short stacking energy: -240.878 Base-Backbone interact. energy: -1.790 local terms energy: -267.817703 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -54.056 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -63.940 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -951.222894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.222894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.422894 (E_RNA) where: Base-Base interactions energy: -559.515 where: short stacking energy: -225.675 Base-Backbone interact. energy: 0.275 local terms energy: -255.182856 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -51.686 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -59.825 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -897.621545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.621545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.621545 (E_RNA) where: Base-Base interactions energy: -537.001 where: short stacking energy: -209.844 Base-Backbone interact. energy: -1.479 local terms energy: -224.142430 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -59.315 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: -135.000 (S_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: 222 Temperature: 1.150000 Total energy: -836.618598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.618598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.818599 (E_RNA) where: Base-Base interactions energy: -467.753 where: short stacking energy: -197.714 Base-Backbone interact. energy: -1.153 local terms energy: -230.911928 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -53.020 flat angles C4'-P-C4' energy: -47.970 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -828.460632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.460632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.060632 (E_RNA) where: Base-Base interactions energy: -475.222 where: short stacking energy: -190.734 Base-Backbone interact. energy: 0.234 local terms energy: -222.072383 where: bonds (distance) C4'-P energy: -53.323 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: -131.400 (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: 222 Temperature: 1.250000 Total energy: -789.313565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.313565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.913565 (E_RNA) where: Base-Base interactions energy: -448.237 where: short stacking energy: -185.414 Base-Backbone interact. energy: -1.460 local terms energy: -208.216357 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: -131.400 (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: 222 Temperature: 1.300000 Total energy: -759.258347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.258347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.058347 (E_RNA) where: Base-Base interactions energy: -423.881 where: short stacking energy: -162.261 Base-Backbone interact. energy: 0.170 local terms energy: -202.347057 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: -133.200 (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: 222 Temperature: 1.350000 Total energy: -734.345129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.345129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.945129 (E_RNA) where: Base-Base interactions energy: -407.785 where: short stacking energy: -139.264 Base-Backbone interact. energy: 3.741 local terms energy: -198.900779 where: bonds (distance) C4'-P energy: -54.731 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1053.713693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.713693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.513693 (E_RNA) where: Base-Base interactions energy: -630.724 where: short stacking energy: -255.356 Base-Backbone interact. energy: 1.567 local terms energy: -291.356742 where: bonds (distance) C4'-P energy: -54.832 bonds (distance) P-C4' energy: -58.070 flat angles C4'-P-C4' energy: -61.936 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -78.168 Dist. restrs. and SS energy: -133.200 (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: 223 Temperature: 0.950000 Total energy: -1013.688210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.688210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.888210 (E_RNA) where: Base-Base interactions energy: -612.343 where: short stacking energy: -242.607 Base-Backbone interact. energy: 1.865 local terms energy: -266.410669 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -54.499 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -66.692 Dist. restrs. and SS energy: -136.800 (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: 223 Temperature: 1.000000 Total energy: -981.707955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.707955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.507955 (E_RNA) where: Base-Base interactions energy: -596.511 where: short stacking energy: -242.379 Base-Backbone interact. energy: -0.578 local terms energy: -251.419059 where: bonds (distance) C4'-P energy: -48.960 bonds (distance) P-C4' energy: -54.081 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -62.901 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -942.590554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.590554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.190554 (E_RNA) where: Base-Base interactions energy: -552.323 where: short stacking energy: -224.539 Base-Backbone interact. energy: -1.531 local terms energy: -257.337157 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -67.371 Dist. restrs. and SS energy: -131.400 (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: 223 Temperature: 1.100000 Total energy: -868.475795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.475795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.675795 (E_RNA) where: Base-Base interactions energy: -490.186 where: short stacking energy: -197.850 Base-Backbone interact. energy: 1.724 local terms energy: -243.213765 where: bonds (distance) C4'-P energy: -49.649 bonds (distance) P-C4' energy: -51.719 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: -136.800 (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: 223 Temperature: 1.150000 Total energy: -814.111958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.111958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.111958 (E_RNA) where: Base-Base interactions energy: -459.362 where: short stacking energy: -191.597 Base-Backbone interact. energy: -1.074 local terms energy: -218.676251 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -55.855 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -796.540815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.540815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.340815 (E_RNA) where: Base-Base interactions energy: -460.181 where: short stacking energy: -183.534 Base-Backbone interact. energy: -0.836 local terms energy: -202.323683 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: -133.200 (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: 223 Temperature: 1.250000 Total energy: -779.821049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.821049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.421049 (E_RNA) where: Base-Base interactions energy: -438.200 where: short stacking energy: -183.696 Base-Backbone interact. energy: -0.472 local terms energy: -209.748567 where: bonds (distance) C4'-P energy: -48.967 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: -131.400 (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: 223 Temperature: 1.300000 Total energy: -746.308416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.308416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.308416 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -173.672 Base-Backbone interact. energy: 1.747 local terms energy: -191.420725 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -32.500 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -725.994399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.994399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.194399 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -150.025 Base-Backbone interact. energy: 1.415 local terms energy: -170.930065 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1066.995084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.995084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.195084 (E_RNA) where: Base-Base interactions energy: -655.842 where: short stacking energy: -257.097 Base-Backbone interact. energy: -1.037 local terms energy: -273.316419 where: bonds (distance) C4'-P energy: -53.035 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -61.436 flat angles P-C4'-P energy: -41.015 tors. eta vs tors. theta energy: -65.226 Dist. restrs. and SS energy: -136.800 (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: 224 Temperature: 0.950000 Total energy: -1045.022772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.022772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.022772 (E_RNA) where: Base-Base interactions energy: -622.649 where: short stacking energy: -243.535 Base-Backbone interact. energy: -0.699 local terms energy: -286.675002 where: bonds (distance) C4'-P energy: -50.216 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -58.945 flat angles P-C4'-P energy: -40.077 tors. eta vs tors. theta energy: -77.971 Dist. restrs. and SS energy: -135.000 (S_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: 224 Temperature: 1.000000 Total energy: -975.231114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.231114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.031114 (E_RNA) where: Base-Base interactions energy: -573.312 where: short stacking energy: -223.272 Base-Backbone interact. energy: -0.926 local terms energy: -267.793649 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -62.258 flat angles P-C4'-P energy: -39.619 tors. eta vs tors. theta energy: -62.535 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -950.656870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.656870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.256870 (E_RNA) where: Base-Base interactions energy: -556.240 where: short stacking energy: -212.551 Base-Backbone interact. energy: 0.269 local terms energy: -263.285460 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -64.343 Dist. restrs. and SS energy: -131.400 (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: 224 Temperature: 1.100000 Total energy: -896.310780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.310780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.510780 (E_RNA) where: Base-Base interactions energy: -529.543 where: short stacking energy: -199.540 Base-Backbone interact. energy: -0.295 local terms energy: -229.673077 where: bonds (distance) C4'-P energy: -57.463 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: -136.800 (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: 224 Temperature: 1.150000 Total energy: -823.921297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.921297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.321297 (E_RNA) where: Base-Base interactions energy: -468.189 where: short stacking energy: -192.855 Base-Backbone interact. energy: -2.352 local terms energy: -223.780394 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -61.476 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: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -818.605243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.605243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.205243 (E_RNA) where: Base-Base interactions energy: -472.727 where: short stacking energy: -182.809 Base-Backbone interact. energy: 0.257 local terms energy: -214.735221 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -55.993 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: -131.400 (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: 224 Temperature: 1.250000 Total energy: -769.516588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.516588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.316588 (E_RNA) where: Base-Base interactions energy: -437.384 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.931 local terms energy: -198.002188 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: -133.200 (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: 224 Temperature: 1.300000 Total energy: -747.157347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.157347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.957347 (E_RNA) where: Base-Base interactions energy: -415.262 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.444 local terms energy: -198.251862 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: -133.200 (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: 224 Temperature: 1.350000 Total energy: -672.044210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.044210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.244210 (E_RNA) where: Base-Base interactions energy: -365.134 where: short stacking energy: -136.931 Base-Backbone interact. energy: 0.512 local terms energy: -188.622501 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -48.383 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -28.596 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: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1058.805598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.805598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.005598 (E_RNA) where: Base-Base interactions energy: -637.208 where: short stacking energy: -255.882 Base-Backbone interact. energy: 0.171 local terms energy: -284.968566 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -61.896 flat angles P-C4'-P energy: -44.420 tors. eta vs tors. theta energy: -70.349 Dist. restrs. and SS energy: -136.800 (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: 225 Temperature: 0.950000 Total energy: -988.311310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.311310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.511310 (E_RNA) where: Base-Base interactions energy: -607.663 where: short stacking energy: -237.273 Base-Backbone interact. energy: -1.390 local terms energy: -242.458346 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -55.827 Dist. restrs. and SS energy: -136.800 (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: 225 Temperature: 1.000000 Total energy: -1006.120880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.120880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.320880 (E_RNA) where: Base-Base interactions energy: -610.234 where: short stacking energy: -236.248 Base-Backbone interact. energy: 1.507 local terms energy: -260.593651 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -49.080 flat angles C4'-P-C4' energy: -58.872 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -65.018 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -951.044686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.044686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.644686 (E_RNA) where: Base-Base interactions energy: -558.582 where: short stacking energy: -234.418 Base-Backbone interact. energy: -1.757 local terms energy: -259.305985 where: bonds (distance) C4'-P energy: -56.072 bonds (distance) P-C4' energy: -51.710 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -66.360 Dist. restrs. and SS energy: -131.400 (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: 225 Temperature: 1.100000 Total energy: -863.185612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.185612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.185612 (E_RNA) where: Base-Base interactions energy: -495.416 where: short stacking energy: -193.139 Base-Backbone interact. energy: 2.644 local terms energy: -235.412801 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -47.162 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -833.821769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.821769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.821769 (E_RNA) where: Base-Base interactions energy: -489.515 where: short stacking energy: -203.203 Base-Backbone interact. energy: 1.002 local terms energy: -210.308560 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -46.020 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -810.606184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.606184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.606184 (E_RNA) where: Base-Base interactions energy: -446.273 where: short stacking energy: -180.778 Base-Backbone interact. energy: 1.705 local terms energy: -240.037678 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -54.839 flat angles P-C4'-P energy: -36.845 tors. eta vs tors. theta energy: -47.321 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: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -787.135625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.135625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.135625 (E_RNA) where: Base-Base interactions energy: -424.333 where: short stacking energy: -176.783 Base-Backbone interact. energy: -1.794 local terms energy: -226.008660 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -735.753718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.753718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.153718 (E_RNA) where: Base-Base interactions energy: -403.582 where: short stacking energy: -156.029 Base-Backbone interact. energy: -0.696 local terms energy: -201.876098 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -39.095 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: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -683.003319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.003319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.203319 (E_RNA) where: Base-Base interactions energy: -390.310 where: short stacking energy: -159.047 Base-Backbone interact. energy: 1.984 local terms energy: -175.876634 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -27.801 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: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1055.288777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.288777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.688777 (E_RNA) where: Base-Base interactions energy: -644.067 where: short stacking energy: -239.600 Base-Backbone interact. energy: -0.879 local terms energy: -280.742373 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -69.344 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: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1011.763616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.763616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.963616 (E_RNA) where: Base-Base interactions energy: -613.558 where: short stacking energy: -246.437 Base-Backbone interact. energy: -1.041 local terms energy: -260.364212 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -58.100 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -65.896 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -970.368847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.368847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.568847 (E_RNA) where: Base-Base interactions energy: -578.698 where: short stacking energy: -240.885 Base-Backbone interact. energy: -0.728 local terms energy: -254.143408 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -68.102 Dist. restrs. and SS energy: -136.800 (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: 226 Temperature: 1.050000 Total energy: -969.508599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.508599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.308599 (E_RNA) where: Base-Base interactions energy: -566.031 where: short stacking energy: -233.912 Base-Backbone interact. energy: -0.637 local terms energy: -269.640796 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -56.733 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -37.438 tors. eta vs tors. theta energy: -68.915 Dist. restrs. and SS energy: -133.200 (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: 226 Temperature: 1.100000 Total energy: -890.584230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.584230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.784230 (E_RNA) where: Base-Base interactions energy: -515.861 where: short stacking energy: -210.780 Base-Backbone interact. energy: 0.568 local terms energy: -238.491412 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -40.327 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: -136.800 (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: 226 Temperature: 1.150000 Total energy: -885.047470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.047470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.047470 (E_RNA) where: Base-Base interactions energy: -513.844 where: short stacking energy: -208.439 Base-Backbone interact. energy: -2.010 local terms energy: -234.193624 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -52.644 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -818.913170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.913170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.713170 (E_RNA) where: Base-Base interactions energy: -469.639 where: short stacking energy: -182.866 Base-Backbone interact. energy: -1.810 local terms energy: -214.264722 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: -133.200 (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: 226 Temperature: 1.250000 Total energy: -749.716190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.716190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.516190 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.042 local terms energy: -198.975918 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: -133.200 (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: 226 Temperature: 1.300000 Total energy: -717.723905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.723905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.523905 (E_RNA) where: Base-Base interactions energy: -382.269 where: short stacking energy: -153.821 Base-Backbone interact. energy: 4.791 local terms energy: -207.046069 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: -133.200 (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: 226 Temperature: 1.350000 Total energy: -671.747134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.747134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.147134 (E_RNA) where: Base-Base interactions energy: -359.331 where: short stacking energy: -145.783 Base-Backbone interact. energy: 0.847 local terms energy: -192.663785 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -30.338 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: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1053.665781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.665781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.865781 (E_RNA) where: Base-Base interactions energy: -651.099 where: short stacking energy: -240.995 Base-Backbone interact. energy: -0.272 local terms energy: -265.494688 where: bonds (distance) C4'-P energy: -58.620 bonds (distance) P-C4' energy: -52.541 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -57.811 Dist. restrs. and SS energy: -136.800 (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: 227 Temperature: 0.950000 Total energy: -1001.287429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.287429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.487429 (E_RNA) where: Base-Base interactions energy: -573.863 where: short stacking energy: -240.041 Base-Backbone interact. energy: -0.890 local terms energy: -289.734483 where: bonds (distance) C4'-P energy: -55.082 bonds (distance) P-C4' energy: -58.918 flat angles C4'-P-C4' energy: -69.073 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -72.958 Dist. restrs. and SS energy: -136.800 (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: 227 Temperature: 1.000000 Total energy: -991.802382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.802382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.002382 (E_RNA) where: Base-Base interactions energy: -587.691 where: short stacking energy: -238.989 Base-Backbone interact. energy: -1.556 local terms energy: -265.755883 where: bonds (distance) C4'-P energy: -55.507 bonds (distance) P-C4' energy: -57.396 flat angles C4'-P-C4' energy: -59.887 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -64.493 Dist. restrs. and SS energy: -136.800 (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: 227 Temperature: 1.050000 Total energy: -981.103306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.103306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.503306 (E_RNA) where: Base-Base interactions energy: -583.896 where: short stacking energy: -245.509 Base-Backbone interact. energy: -1.425 local terms energy: -266.181658 where: bonds (distance) C4'-P energy: -56.587 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -54.563 flat angles P-C4'-P energy: -39.386 tors. eta vs tors. theta energy: -68.287 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: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -883.815312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.815312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.015312 (E_RNA) where: Base-Base interactions energy: -513.531 where: short stacking energy: -201.734 Base-Backbone interact. energy: -0.219 local terms energy: -233.265288 where: bonds (distance) C4'-P energy: -52.225 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: -136.800 (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: 227 Temperature: 1.150000 Total energy: -862.226455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.226455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.426455 (E_RNA) where: Base-Base interactions energy: -497.675 where: short stacking energy: -196.933 Base-Backbone interact. energy: -1.039 local terms energy: -226.712288 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -53.043 Dist. restrs. and SS energy: -136.800 (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: 227 Temperature: 1.200000 Total energy: -813.755135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.755135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.555135 (E_RNA) where: Base-Base interactions energy: -444.475 where: short stacking energy: -173.242 Base-Backbone interact. energy: -3.723 local terms energy: -232.357096 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -53.643 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: -133.200 (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: 227 Temperature: 1.250000 Total energy: -799.197093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.197093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.997093 (E_RNA) where: Base-Base interactions energy: -458.927 where: short stacking energy: -186.964 Base-Backbone interact. energy: -0.668 local terms energy: -206.401959 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: -133.200 (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: 227 Temperature: 1.300000 Total energy: -732.834474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.834474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.834474 (E_RNA) where: Base-Base interactions energy: -393.941 where: short stacking energy: -160.954 Base-Backbone interact. energy: 0.052 local terms energy: -203.945242 where: bonds (distance) C4'-P energy: -50.520 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -40.181 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -731.930990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.930990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.530990 (E_RNA) where: Base-Base interactions energy: -410.005 where: short stacking energy: -174.031 Base-Backbone interact. energy: 0.022 local terms energy: -199.548730 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -44.666 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: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1042.279268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.279268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.279268 (E_RNA) where: Base-Base interactions energy: -638.689 where: short stacking energy: -244.044 Base-Backbone interact. energy: -1.687 local terms energy: -266.903302 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -57.580 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -42.179 tors. eta vs tors. theta energy: -59.585 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -990.872917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.872917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.072917 (E_RNA) where: Base-Base interactions energy: -577.690 where: short stacking energy: -227.573 Base-Backbone interact. energy: 0.116 local terms energy: -276.499793 where: bonds (distance) C4'-P energy: -52.927 bonds (distance) P-C4' energy: -59.960 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -65.869 Dist. restrs. and SS energy: -136.800 (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: 228 Temperature: 1.000000 Total energy: -979.146899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.146899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.746899 (E_RNA) where: Base-Base interactions energy: -584.683 where: short stacking energy: -245.020 Base-Backbone interact. energy: -0.612 local terms energy: -262.451367 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -70.835 Dist. restrs. and SS energy: -131.400 (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: 228 Temperature: 1.050000 Total energy: -950.510239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.510239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.910239 (E_RNA) where: Base-Base interactions energy: -571.876 where: short stacking energy: -234.366 Base-Backbone interact. energy: -1.053 local terms energy: -247.981090 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -70.146 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: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -897.629384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.629384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.229384 (E_RNA) where: Base-Base interactions energy: -525.227 where: short stacking energy: -213.299 Base-Backbone interact. energy: 1.498 local terms energy: -242.500361 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -41.073 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -847.277741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.277741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.677741 (E_RNA) where: Base-Base interactions energy: -499.362 where: short stacking energy: -210.897 Base-Backbone interact. energy: -1.637 local terms energy: -216.678791 where: bonds (distance) C4'-P energy: -50.054 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -46.861 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: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -871.938010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.938010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.938010 (E_RNA) where: Base-Base interactions energy: -500.556 where: short stacking energy: -203.312 Base-Backbone interact. energy: -0.690 local terms energy: -244.691771 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -61.151 flat angles C4'-P-C4' energy: -56.268 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -53.369 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: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -749.849596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.849596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.649596 (E_RNA) where: Base-Base interactions energy: -413.343 where: short stacking energy: -164.824 Base-Backbone interact. energy: 0.607 local terms energy: -203.913293 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -32.365 Dist. restrs. and SS energy: -133.200 (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: 228 Temperature: 1.300000 Total energy: -754.997336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.997336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.197336 (E_RNA) where: Base-Base interactions energy: -446.618 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.921 local terms energy: -179.658268 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: -127.800 (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: 228 Temperature: 1.350000 Total energy: -684.477135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.477135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.077135 (E_RNA) where: Base-Base interactions energy: -357.947 where: short stacking energy: -153.893 Base-Backbone interact. energy: -0.722 local terms energy: -212.408465 where: bonds (distance) C4'-P energy: -53.411 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -41.973 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: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1043.870339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.870339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.870339 (E_RNA) where: Base-Base interactions energy: -626.682 where: short stacking energy: -246.019 Base-Backbone interact. energy: -1.344 local terms energy: -280.844762 where: bonds (distance) C4'-P energy: -58.354 bonds (distance) P-C4' energy: -59.883 flat angles C4'-P-C4' energy: -53.530 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -72.312 Dist. restrs. and SS energy: -135.000 (S_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: 229 Temperature: 0.950000 Total energy: -1016.018662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.018662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.818662 (E_RNA) where: Base-Base interactions energy: -594.232 where: short stacking energy: -246.814 Base-Backbone interact. energy: 0.294 local terms energy: -288.881126 where: bonds (distance) C4'-P energy: -56.674 bonds (distance) P-C4' energy: -53.781 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -44.553 tors. eta vs tors. theta energy: -73.606 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -977.859408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.859408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.059408 (E_RNA) where: Base-Base interactions energy: -573.666 where: short stacking energy: -246.977 Base-Backbone interact. energy: -0.967 local terms energy: -266.426616 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -60.997 flat angles P-C4'-P energy: -36.421 tors. eta vs tors. theta energy: -74.406 Dist. restrs. and SS energy: -136.800 (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: 229 Temperature: 1.050000 Total energy: -958.059785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.059785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.059785 (E_RNA) where: Base-Base interactions energy: -579.277 where: short stacking energy: -237.845 Base-Backbone interact. energy: -2.260 local terms energy: -241.522744 where: bonds (distance) C4'-P energy: -51.997 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -59.368 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -55.955 Dist. restrs. and SS energy: -135.000 (S_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: 229 Temperature: 1.100000 Total energy: -906.702195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.702195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.702195 (E_RNA) where: Base-Base interactions energy: -538.015 where: short stacking energy: -207.645 Base-Backbone interact. energy: -1.010 local terms energy: -232.676789 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -50.223 flat angles C4'-P-C4' energy: -56.350 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -864.167230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.167230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.967230 (E_RNA) where: Base-Base interactions energy: -502.550 where: short stacking energy: -200.551 Base-Backbone interact. energy: -1.508 local terms energy: -226.909680 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: -133.200 (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: 229 Temperature: 1.200000 Total energy: -837.148282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.148282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.348282 (E_RNA) where: Base-Base interactions energy: -475.767 where: short stacking energy: -194.343 Base-Backbone interact. energy: -2.305 local terms energy: -222.276067 where: bonds (distance) C4'-P energy: -54.928 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: -136.800 (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: 229 Temperature: 1.250000 Total energy: -762.632868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.632868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.232868 (E_RNA) where: Base-Base interactions energy: -408.515 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.899 local terms energy: -221.818989 where: bonds (distance) C4'-P energy: -53.497 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: -131.400 (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: 229 Temperature: 1.300000 Total energy: -750.218377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.218377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.018377 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -169.921 Base-Backbone interact. energy: -0.947 local terms energy: -204.560250 where: bonds (distance) C4'-P energy: -46.011 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: -124.200 (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: 229 Temperature: 1.350000 Total energy: -674.688890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.688890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.888890 (E_RNA) where: Base-Base interactions energy: -365.875 where: short stacking energy: -133.418 Base-Backbone interact. energy: 0.566 local terms energy: -190.579237 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -35.165 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: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1035.447585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.447585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.447585 (E_RNA) where: Base-Base interactions energy: -606.345 where: short stacking energy: -246.928 Base-Backbone interact. energy: -1.328 local terms energy: -292.775065 where: bonds (distance) C4'-P energy: -63.002 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -62.493 flat angles P-C4'-P energy: -45.227 tors. eta vs tors. theta energy: -72.010 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1011.207308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.207308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.007308 (E_RNA) where: Base-Base interactions energy: -619.550 where: short stacking energy: -242.964 Base-Backbone interact. energy: -0.673 local terms energy: -257.785072 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -68.601 Dist. restrs. and SS energy: -133.200 (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: 230 Temperature: 1.000000 Total energy: -986.582328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.582328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.782328 (E_RNA) where: Base-Base interactions energy: -570.641 where: short stacking energy: -218.819 Base-Backbone interact. energy: -1.355 local terms energy: -277.786638 where: bonds (distance) C4'-P energy: -53.592 bonds (distance) P-C4' energy: -55.597 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -69.349 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -952.505990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.505990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.505990 (E_RNA) where: Base-Base interactions energy: -568.667 where: short stacking energy: -211.889 Base-Backbone interact. energy: -1.570 local terms energy: -247.269242 where: bonds (distance) C4'-P energy: -61.230 bonds (distance) P-C4' energy: -55.459 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -54.912 Dist. restrs. and SS energy: -135.000 (S_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: 230 Temperature: 1.100000 Total energy: -899.966155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.966155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.966155 (E_RNA) where: Base-Base interactions energy: -547.751 where: short stacking energy: -211.643 Base-Backbone interact. energy: -0.121 local terms energy: -217.093715 where: bonds (distance) C4'-P energy: -54.904 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -877.525108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.525108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.525108 (E_RNA) where: Base-Base interactions energy: -511.086 where: short stacking energy: -203.182 Base-Backbone interact. energy: -0.397 local terms energy: -231.041701 where: bonds (distance) C4'-P energy: -56.650 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -54.029 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -833.360424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.360424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.160424 (E_RNA) where: Base-Base interactions energy: -485.898 where: short stacking energy: -205.924 Base-Backbone interact. energy: -0.250 local terms energy: -214.012152 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -55.999 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -60.214 Dist. restrs. and SS energy: -133.200 (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: 230 Temperature: 1.250000 Total energy: -768.742691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.742691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.542691 (E_RNA) where: Base-Base interactions energy: -441.525 where: short stacking energy: -169.039 Base-Backbone interact. energy: -1.256 local terms energy: -192.760804 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: -133.200 (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: 230 Temperature: 1.300000 Total energy: -786.043309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.043309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.243309 (E_RNA) where: Base-Base interactions energy: -462.069 where: short stacking energy: -167.344 Base-Backbone interact. energy: 5.300 local terms energy: -192.474399 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -46.816 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: -136.800 (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: 230 Temperature: 1.350000 Total energy: -709.582630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.582630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.982630 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -149.839 Base-Backbone interact. energy: -0.050 local terms energy: -199.740297 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -52.062 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -30.373 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: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1026.133405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.133405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.333405 (E_RNA) where: Base-Base interactions energy: -607.504 where: short stacking energy: -247.381 Base-Backbone interact. energy: -2.121 local terms energy: -279.708530 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -64.392 flat angles P-C4'-P energy: -40.864 tors. eta vs tors. theta energy: -68.835 Dist. restrs. and SS energy: -136.800 (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: 231 Temperature: 0.950000 Total energy: -1016.606417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.606417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.406417 (E_RNA) where: Base-Base interactions energy: -618.609 where: short stacking energy: -228.804 Base-Backbone interact. energy: -0.889 local terms energy: -263.908778 where: bonds (distance) C4'-P energy: -54.736 bonds (distance) P-C4' energy: -55.401 flat angles C4'-P-C4' energy: -60.030 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -65.279 Dist. restrs. and SS energy: -133.200 (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: 231 Temperature: 1.000000 Total energy: -982.918722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.918722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.118722 (E_RNA) where: Base-Base interactions energy: -587.119 where: short stacking energy: -240.026 Base-Backbone interact. energy: -0.872 local terms energy: -258.127049 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -58.888 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -68.398 Dist. restrs. and SS energy: -136.800 (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: 231 Temperature: 1.050000 Total energy: -916.557267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.557267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.757267 (E_RNA) where: Base-Base interactions energy: -539.691 where: short stacking energy: -199.756 Base-Backbone interact. energy: -0.989 local terms energy: -239.077519 where: bonds (distance) C4'-P energy: -50.289 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -55.393 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: -136.800 (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: 231 Temperature: 1.100000 Total energy: -940.032119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.032119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.832119 (E_RNA) where: Base-Base interactions energy: -553.785 where: short stacking energy: -233.417 Base-Backbone interact. energy: -0.143 local terms energy: -252.904918 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -60.719 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -67.068 Dist. restrs. and SS energy: -133.200 (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: 231 Temperature: 1.150000 Total energy: -838.570264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.570264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.370264 (E_RNA) where: Base-Base interactions energy: -479.526 where: short stacking energy: -197.959 Base-Backbone interact. energy: -0.336 local terms energy: -225.508514 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -31.234 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: -133.200 (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: 231 Temperature: 1.200000 Total energy: -798.060647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.060647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.060647 (E_RNA) where: Base-Base interactions energy: -428.908 where: short stacking energy: -180.550 Base-Backbone interact. energy: -1.987 local terms energy: -232.165702 where: bonds (distance) C4'-P energy: -55.466 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: -135.000 (S_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: -806.465748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.465748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.465748 (E_RNA) where: Base-Base interactions energy: -451.099 where: short stacking energy: -174.153 Base-Backbone interact. energy: -1.075 local terms energy: -219.292040 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: -135.000 (S_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: 231 Temperature: 1.300000 Total energy: -758.229243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.229243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.229243 (E_RNA) where: Base-Base interactions energy: -439.824 where: short stacking energy: -176.597 Base-Backbone interact. energy: -1.378 local terms energy: -182.027649 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -690.342474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.342474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.942474 (E_RNA) where: Base-Base interactions energy: -380.966 where: short stacking energy: -156.050 Base-Backbone interact. energy: -3.224 local terms energy: -192.752439 where: bonds (distance) C4'-P energy: -42.518 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -31.295 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: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1026.030977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.030977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.830977 (E_RNA) where: Base-Base interactions energy: -636.682 where: short stacking energy: -249.236 Base-Backbone interact. energy: -1.519 local terms energy: -254.629531 where: bonds (distance) C4'-P energy: -51.935 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -69.447 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1012.598414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.598414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.798414 (E_RNA) where: Base-Base interactions energy: -614.283 where: short stacking energy: -240.213 Base-Backbone interact. energy: -0.796 local terms energy: -269.719069 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -56.472 flat angles C4'-P-C4' energy: -60.768 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -66.695 Dist. restrs. and SS energy: -127.800 (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: 232 Temperature: 1.000000 Total energy: -990.681583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.681583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.881583 (E_RNA) where: Base-Base interactions energy: -575.498 where: short stacking energy: -236.077 Base-Backbone interact. energy: -0.969 local terms energy: -277.414226 where: bonds (distance) C4'-P energy: -56.006 bonds (distance) P-C4' energy: -54.820 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -45.270 tors. eta vs tors. theta energy: -60.908 Dist. restrs. and SS energy: -136.800 (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: 232 Temperature: 1.050000 Total energy: -938.902042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.902042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.902042 (E_RNA) where: Base-Base interactions energy: -546.993 where: short stacking energy: -226.510 Base-Backbone interact. energy: -0.482 local terms energy: -256.427146 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -63.901 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -60.155 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -913.502953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.502953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.302953 (E_RNA) where: Base-Base interactions energy: -529.638 where: short stacking energy: -210.952 Base-Backbone interact. energy: -1.623 local terms energy: -249.041762 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: -133.200 (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: 232 Temperature: 1.150000 Total energy: -885.576061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.576061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.376061 (E_RNA) where: Base-Base interactions energy: -521.242 where: short stacking energy: -221.903 Base-Backbone interact. energy: -0.567 local terms energy: -230.567288 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: -133.200 (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: 232 Temperature: 1.200000 Total energy: -819.030709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.030709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.230709 (E_RNA) where: Base-Base interactions energy: -472.646 where: short stacking energy: -182.867 Base-Backbone interact. energy: 0.009 local terms energy: -209.594053 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -49.382 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: -136.800 (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: 232 Temperature: 1.250000 Total energy: -796.138088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.138088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.938088 (E_RNA) where: Base-Base interactions energy: -462.476 where: short stacking energy: -180.450 Base-Backbone interact. energy: 0.797 local terms energy: -201.259114 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -51.819 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: -133.200 (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: 232 Temperature: 1.300000 Total energy: -726.451347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.451347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.051347 (E_RNA) where: Base-Base interactions energy: -407.371 where: short stacking energy: -154.067 Base-Backbone interact. energy: 0.889 local terms energy: -188.570064 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -55.090 flat angles C4'-P-C4' energy: -41.342 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: -131.400 (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: 232 Temperature: 1.350000 Total energy: -744.669503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.669503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.869503 (E_RNA) where: Base-Base interactions energy: -416.785 where: short stacking energy: -167.071 Base-Backbone interact. energy: 0.611 local terms energy: -200.695828 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -28.628 tors. eta vs tors. theta energy: -42.172 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: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1031.905569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.905569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.105569 (E_RNA) where: Base-Base interactions energy: -612.452 where: short stacking energy: -240.329 Base-Backbone interact. energy: 1.632 local terms energy: -284.285427 where: bonds (distance) C4'-P energy: -57.206 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -43.253 tors. eta vs tors. theta energy: -67.071 Dist. restrs. and SS energy: -136.800 (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: 233 Temperature: 0.950000 Total energy: -1005.562975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.562975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.562975 (E_RNA) where: Base-Base interactions energy: -595.906 where: short stacking energy: -237.712 Base-Backbone interact. energy: -0.381 local terms energy: -274.276728 where: bonds (distance) C4'-P energy: -61.073 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -40.161 tors. eta vs tors. theta energy: -72.084 Dist. restrs. and SS energy: -135.000 (S_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: 233 Temperature: 1.000000 Total energy: -976.481993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.481993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.681993 (E_RNA) where: Base-Base interactions energy: -564.698 where: short stacking energy: -241.566 Base-Backbone interact. energy: -1.468 local terms energy: -273.516038 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -55.559 flat angles P-C4'-P energy: -47.665 tors. eta vs tors. theta energy: -70.535 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -951.140416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.140416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.140416 (E_RNA) where: Base-Base interactions energy: -545.534 where: short stacking energy: -248.068 Base-Backbone interact. energy: -0.549 local terms energy: -270.057422 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -54.398 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -72.435 Dist. restrs. and SS energy: -135.000 (S_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: 233 Temperature: 1.100000 Total energy: -923.602616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.602616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.402616 (E_RNA) where: Base-Base interactions energy: -534.910 where: short stacking energy: -218.865 Base-Backbone interact. energy: -1.356 local terms energy: -254.136965 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -51.158 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: -133.200 (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: 233 Temperature: 1.150000 Total energy: -862.464293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.464293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.464293 (E_RNA) where: Base-Base interactions energy: -494.390 where: short stacking energy: -202.901 Base-Backbone interact. energy: -1.378 local terms energy: -231.695952 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -841.745468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.745468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.745468 (E_RNA) where: Base-Base interactions energy: -480.863 where: short stacking energy: -208.287 Base-Backbone interact. energy: -1.382 local terms energy: -224.499864 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: -135.000 (S_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: -794.428762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.428762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.828762 (E_RNA) where: Base-Base interactions energy: -440.141 where: short stacking energy: -173.921 Base-Backbone interact. energy: -1.843 local terms energy: -222.844969 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -41.826 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: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -724.376118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.376118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.176118 (E_RNA) where: Base-Base interactions energy: -397.442 where: short stacking energy: -144.046 Base-Backbone interact. energy: 0.497 local terms energy: -194.230792 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -54.666 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: -133.200 (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: 233 Temperature: 1.350000 Total energy: -711.835423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.835423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.435423 (E_RNA) where: Base-Base interactions energy: -403.397 where: short stacking energy: -150.368 Base-Backbone interact. energy: 2.055 local terms energy: -179.093358 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1051.241131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.241131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.441131 (E_RNA) where: Base-Base interactions energy: -654.360 where: short stacking energy: -254.484 Base-Backbone interact. energy: -0.655 local terms energy: -259.426892 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -55.538 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -67.521 Dist. restrs. and SS energy: -136.800 (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: 234 Temperature: 0.950000 Total energy: -1016.750124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.750124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.750124 (E_RNA) where: Base-Base interactions energy: -608.973 where: short stacking energy: -232.674 Base-Backbone interact. energy: -2.295 local terms energy: -270.482092 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -61.508 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -64.868 Dist. restrs. and SS energy: -135.000 (S_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: 234 Temperature: 1.000000 Total energy: -963.017419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.017419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.017419 (E_RNA) where: Base-Base interactions energy: -560.849 where: short stacking energy: -239.088 Base-Backbone interact. energy: 3.262 local terms energy: -270.430706 where: bonds (distance) C4'-P energy: -51.240 bonds (distance) P-C4' energy: -61.288 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -43.764 tors. eta vs tors. theta energy: -59.135 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -956.410621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.410621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.210621 (E_RNA) where: Base-Base interactions energy: -552.899 where: short stacking energy: -236.065 Base-Backbone interact. energy: 0.167 local terms energy: -270.478900 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -57.388 flat angles C4'-P-C4' energy: -53.646 flat angles P-C4'-P energy: -38.036 tors. eta vs tors. theta energy: -70.947 Dist. restrs. and SS energy: -133.200 (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: 234 Temperature: 1.100000 Total energy: -890.445290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.445290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.045290 (E_RNA) where: Base-Base interactions energy: -515.969 where: short stacking energy: -220.558 Base-Backbone interact. energy: -0.505 local terms energy: -242.571734 where: bonds (distance) C4'-P energy: -52.914 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -39.766 tors. eta vs tors. theta energy: -62.973 Dist. restrs. and SS energy: -131.400 (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: 234 Temperature: 1.150000 Total energy: -836.933456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.933456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.933456 (E_RNA) where: Base-Base interactions energy: -454.635 where: short stacking energy: -195.455 Base-Backbone interact. energy: 0.383 local terms energy: -247.680898 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -58.874 flat angles C4'-P-C4' energy: -53.131 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -58.994 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -824.555575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.555575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.155575 (E_RNA) where: Base-Base interactions energy: -461.235 where: short stacking energy: -179.076 Base-Backbone interact. energy: -1.048 local terms energy: -230.872328 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: -131.400 (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: 234 Temperature: 1.250000 Total energy: -768.398478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.398478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.398478 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.174 local terms energy: -192.104155 where: bonds (distance) C4'-P energy: -51.065 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -749.676760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.676760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.476760 (E_RNA) where: Base-Base interactions energy: -440.528 where: short stacking energy: -174.259 Base-Backbone interact. energy: -0.537 local terms energy: -175.410943 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: -133.200 (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: 234 Temperature: 1.350000 Total energy: -713.078210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.078210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.878210 (E_RNA) where: Base-Base interactions energy: -388.512 where: short stacking energy: -157.919 Base-Backbone interact. energy: -1.700 local terms energy: -189.666642 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -54.329 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: -133.200 (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: 235 Temperature: 0.900000 Total energy: -1043.632202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.632202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.632202 (E_RNA) where: Base-Base interactions energy: -649.565 where: short stacking energy: -262.673 Base-Backbone interact. energy: -0.792 local terms energy: -258.275258 where: bonds (distance) C4'-P energy: -50.207 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -62.064 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -67.698 Dist. restrs. and SS energy: -135.000 (S_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: 235 Temperature: 0.950000 Total energy: -989.498711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.498711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.498711 (E_RNA) where: Base-Base interactions energy: -582.377 where: short stacking energy: -237.866 Base-Backbone interact. energy: -0.919 local terms energy: -271.202604 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -63.488 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -64.323 Dist. restrs. and SS energy: -135.000 (S_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: 235 Temperature: 1.000000 Total energy: -974.522227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.522227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.722227 (E_RNA) where: Base-Base interactions energy: -586.120 where: short stacking energy: -217.066 Base-Backbone interact. energy: -0.490 local terms energy: -251.112319 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -56.324 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -925.309730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.309730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.309730 (E_RNA) where: Base-Base interactions energy: -538.523 where: short stacking energy: -226.768 Base-Backbone interact. energy: -1.172 local terms energy: -250.614908 where: bonds (distance) C4'-P energy: -50.374 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -58.897 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -894.721080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.721080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.721080 (E_RNA) where: Base-Base interactions energy: -499.455 where: short stacking energy: -201.054 Base-Backbone interact. energy: -1.622 local terms energy: -258.644470 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -56.778 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -60.202 Dist. restrs. and SS energy: -135.000 (S_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: -868.612456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.612456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.412456 (E_RNA) where: Base-Base interactions energy: -492.349 where: short stacking energy: -212.851 Base-Backbone interact. energy: -2.505 local terms energy: -240.558803 where: bonds (distance) C4'-P energy: -47.552 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -58.986 Dist. restrs. and SS energy: -133.200 (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: 235 Temperature: 1.200000 Total energy: -831.004164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.004164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.604164 (E_RNA) where: Base-Base interactions energy: -487.463 where: short stacking energy: -202.845 Base-Backbone interact. energy: -0.271 local terms energy: -211.869936 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -49.876 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: -131.400 (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: 235 Temperature: 1.250000 Total energy: -772.817735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.817735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.817735 (E_RNA) where: Base-Base interactions energy: -449.350 where: short stacking energy: -183.020 Base-Backbone interact. energy: -0.854 local terms energy: -187.613101 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -47.525 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: -135.000 (S_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: -783.150075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.150075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.950075 (E_RNA) where: Base-Base interactions energy: -457.936 where: short stacking energy: -170.608 Base-Backbone interact. energy: -1.828 local terms energy: -190.186007 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: -133.200 (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: 235 Temperature: 1.350000 Total energy: -714.296936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.296936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.896936 (E_RNA) where: Base-Base interactions energy: -389.469 where: short stacking energy: -154.709 Base-Backbone interact. energy: -1.262 local terms energy: -192.166584 where: bonds (distance) C4'-P energy: -55.433 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -20.389 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1059.330431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.330431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.530431 (E_RNA) where: Base-Base interactions energy: -651.596 where: short stacking energy: -245.550 Base-Backbone interact. energy: 4.110 local terms energy: -275.044972 where: bonds (distance) C4'-P energy: -55.585 bonds (distance) P-C4' energy: -54.780 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -70.409 Dist. restrs. and SS energy: -136.800 (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: 236 Temperature: 0.950000 Total energy: -1021.379932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.379932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.579932 (E_RNA) where: Base-Base interactions energy: -594.855 where: short stacking energy: -229.532 Base-Backbone interact. energy: 0.133 local terms energy: -289.857471 where: bonds (distance) C4'-P energy: -61.986 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -59.128 flat angles P-C4'-P energy: -37.874 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: -136.800 (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: 236 Temperature: 1.000000 Total energy: -975.222841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.222841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.422841 (E_RNA) where: Base-Base interactions energy: -585.722 where: short stacking energy: -221.998 Base-Backbone interact. energy: -1.242 local terms energy: -251.458799 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -56.840 flat angles C4'-P-C4' energy: -62.554 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -897.319939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.319939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.519939 (E_RNA) where: Base-Base interactions energy: -526.169 where: short stacking energy: -213.857 Base-Backbone interact. energy: 0.858 local terms energy: -235.209345 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -58.696 Dist. restrs. and SS energy: -136.800 (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: 236 Temperature: 1.100000 Total energy: -877.145805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.145805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.345805 (E_RNA) where: Base-Base interactions energy: -498.316 where: short stacking energy: -221.731 Base-Backbone interact. energy: -0.904 local terms energy: -241.125960 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -52.053 Dist. restrs. and SS energy: -136.800 (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: 236 Temperature: 1.150000 Total energy: -845.323596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.323596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.923596 (E_RNA) where: Base-Base interactions energy: -495.162 where: short stacking energy: -205.922 Base-Backbone interact. energy: -0.557 local terms energy: -218.205414 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -52.108 Dist. restrs. and SS energy: -131.400 (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: 236 Temperature: 1.200000 Total energy: -811.706504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.706504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.706504 (E_RNA) where: Base-Base interactions energy: -456.734 where: short stacking energy: -172.244 Base-Backbone interact. energy: -1.135 local terms energy: -218.837389 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -772.199919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.199919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.199919 (E_RNA) where: Base-Base interactions energy: -421.216 where: short stacking energy: -169.882 Base-Backbone interact. energy: -2.057 local terms energy: -213.926851 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -801.474984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.474984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.474984 (E_RNA) where: Base-Base interactions energy: -455.348 where: short stacking energy: -169.156 Base-Backbone interact. energy: -1.703 local terms energy: -209.423872 where: bonds (distance) C4'-P energy: -41.999 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: -135.000 (S_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: 236 Temperature: 1.350000 Total energy: -714.601566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.601566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.801566 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -157.724 Base-Backbone interact. energy: 0.749 local terms energy: -179.245850 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -23.380 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: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1037.775977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.775977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.975977 (E_RNA) where: Base-Base interactions energy: -627.221 where: short stacking energy: -229.930 Base-Backbone interact. energy: -2.141 local terms energy: -271.614252 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -59.859 flat angles C4'-P-C4' energy: -60.894 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -65.014 Dist. restrs. and SS energy: -136.800 (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: 237 Temperature: 0.950000 Total energy: -1018.317561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.317561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.717561 (E_RNA) where: Base-Base interactions energy: -620.395 where: short stacking energy: -240.452 Base-Backbone interact. energy: -1.203 local terms energy: -267.119500 where: bonds (distance) C4'-P energy: -47.044 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -58.686 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -65.257 Dist. restrs. and SS energy: -129.600 (S_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: 237 Temperature: 1.000000 Total energy: -975.838003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.838003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.638003 (E_RNA) where: Base-Base interactions energy: -581.691 where: short stacking energy: -236.095 Base-Backbone interact. energy: -1.535 local terms energy: -259.411704 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -57.398 flat angles C4'-P-C4' energy: -60.856 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -62.295 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -905.100927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.100927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.700927 (E_RNA) where: Base-Base interactions energy: -536.058 where: short stacking energy: -225.165 Base-Backbone interact. energy: -1.663 local terms energy: -235.979814 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -52.982 Dist. restrs. and SS energy: -131.400 (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: 237 Temperature: 1.100000 Total energy: -887.494539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.494539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.294539 (E_RNA) where: Base-Base interactions energy: -522.073 where: short stacking energy: -225.987 Base-Backbone interact. energy: 0.644 local terms energy: -232.866180 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -64.333 Dist. restrs. and SS energy: -133.200 (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: 237 Temperature: 1.150000 Total energy: -856.945926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.945926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.745926 (E_RNA) where: Base-Base interactions energy: -508.705 where: short stacking energy: -190.498 Base-Backbone interact. energy: 1.480 local terms energy: -216.520372 where: bonds (distance) C4'-P energy: -56.429 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: -133.200 (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: 237 Temperature: 1.200000 Total energy: -832.705817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.705817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.905817 (E_RNA) where: Base-Base interactions energy: -478.788 where: short stacking energy: -191.518 Base-Backbone interact. energy: -0.514 local terms energy: -216.603570 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -52.085 Dist. restrs. and SS energy: -136.800 (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: 237 Temperature: 1.250000 Total energy: -751.241907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.241907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.441907 (E_RNA) where: Base-Base interactions energy: -411.486 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.790 local terms energy: -202.165915 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -771.851130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.851130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.851130 (E_RNA) where: Base-Base interactions energy: -424.522 where: short stacking energy: -163.873 Base-Backbone interact. energy: 0.846 local terms energy: -213.174547 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -57.166 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: -135.000 (S_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: 237 Temperature: 1.350000 Total energy: -719.262061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.262061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.062061 (E_RNA) where: Base-Base interactions energy: -388.275 where: short stacking energy: -157.522 Base-Backbone interact. energy: -2.385 local terms energy: -195.401483 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: -133.200 (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: 238 Temperature: 0.900000 Total energy: -1054.172071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.172071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.372071 (E_RNA) where: Base-Base interactions energy: -637.252 where: short stacking energy: -248.073 Base-Backbone interact. energy: -1.604 local terms energy: -278.516042 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -56.848 flat angles P-C4'-P energy: -42.717 tors. eta vs tors. theta energy: -67.839 Dist. restrs. and SS energy: -136.800 (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: 238 Temperature: 0.950000 Total energy: -1017.530954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.530954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.530954 (E_RNA) where: Base-Base interactions energy: -610.070 where: short stacking energy: -240.821 Base-Backbone interact. energy: 0.139 local terms energy: -272.600156 where: bonds (distance) C4'-P energy: -56.526 bonds (distance) P-C4' energy: -57.483 flat angles C4'-P-C4' energy: -52.518 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -68.973 Dist. restrs. and SS energy: -135.000 (S_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: 238 Temperature: 1.000000 Total energy: -978.017962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.017962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.017962 (E_RNA) where: Base-Base interactions energy: -575.094 where: short stacking energy: -231.505 Base-Backbone interact. energy: -0.110 local terms energy: -267.813533 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -53.211 flat angles C4'-P-C4' energy: -65.709 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -65.424 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -916.900180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.900180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.900180 (E_RNA) where: Base-Base interactions energy: -538.598 where: short stacking energy: -234.460 Base-Backbone interact. energy: -0.920 local terms energy: -242.382388 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -54.000 flat angles C4'-P-C4' energy: -57.042 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -59.250 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -874.321716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.321716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.321716 (E_RNA) where: Base-Base interactions energy: -499.722 where: short stacking energy: -214.797 Base-Backbone interact. energy: 1.878 local terms energy: -241.477101 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -61.802 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -925.273592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.273592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.473592 (E_RNA) where: Base-Base interactions energy: -548.357 where: short stacking energy: -234.342 Base-Backbone interact. energy: -1.393 local terms energy: -247.723813 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -52.623 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -58.625 Dist. restrs. and SS energy: -127.800 (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: 238 Temperature: 1.200000 Total energy: -814.296362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.296362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.096362 (E_RNA) where: Base-Base interactions energy: -478.523 where: short stacking energy: -181.727 Base-Backbone interact. energy: -1.726 local terms energy: -200.847459 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -48.841 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: -133.200 (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: 238 Temperature: 1.250000 Total energy: -805.567440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.567440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.767440 (E_RNA) where: Base-Base interactions energy: -437.178 where: short stacking energy: -177.455 Base-Backbone interact. energy: 0.458 local terms energy: -232.047021 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -57.516 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: -136.800 (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: 238 Temperature: 1.300000 Total energy: -722.726197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.726197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.526197 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -151.650 Base-Backbone interact. energy: 6.777 local terms energy: -192.127353 where: bonds (distance) C4'-P energy: -51.390 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -731.293097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.293097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.293097 (E_RNA) where: Base-Base interactions energy: -410.420 where: short stacking energy: -162.186 Base-Backbone interact. energy: -1.697 local terms energy: -184.176103 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1051.688086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.688086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.888086 (E_RNA) where: Base-Base interactions energy: -638.932 where: short stacking energy: -250.620 Base-Backbone interact. energy: 0.123 local terms energy: -276.079567 where: bonds (distance) C4'-P energy: -54.998 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -61.606 flat angles P-C4'-P energy: -40.505 tors. eta vs tors. theta energy: -68.073 Dist. restrs. and SS energy: -136.800 (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: 239 Temperature: 0.950000 Total energy: -1034.116574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.116574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.716574 (E_RNA) where: Base-Base interactions energy: -624.188 where: short stacking energy: -245.341 Base-Backbone interact. energy: 2.216 local terms energy: -280.744446 where: bonds (distance) C4'-P energy: -53.882 bonds (distance) P-C4' energy: -56.237 flat angles C4'-P-C4' energy: -60.879 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -71.200 Dist. restrs. and SS energy: -131.400 (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: 239 Temperature: 1.000000 Total energy: -972.450288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.450288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.450288 (E_RNA) where: Base-Base interactions energy: -569.276 where: short stacking energy: -232.529 Base-Backbone interact. energy: -0.471 local terms energy: -267.703661 where: bonds (distance) C4'-P energy: -49.358 bonds (distance) P-C4' energy: -56.403 flat angles C4'-P-C4' energy: -61.075 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -60.182 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -913.978860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.978860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.978860 (E_RNA) where: Base-Base interactions energy: -537.820 where: short stacking energy: -228.959 Base-Backbone interact. energy: 0.419 local terms energy: -241.578066 where: bonds (distance) C4'-P energy: -54.713 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -56.768 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -870.019105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.019105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.819105 (E_RNA) where: Base-Base interactions energy: -519.876 where: short stacking energy: -219.214 Base-Backbone interact. energy: 1.705 local terms energy: -218.648154 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -58.194 Dist. restrs. and SS energy: -133.200 (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: 239 Temperature: 1.150000 Total energy: -899.151663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.151663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.951663 (E_RNA) where: Base-Base interactions energy: -533.225 where: short stacking energy: -224.439 Base-Backbone interact. energy: -1.814 local terms energy: -230.912660 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -37.967 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: -133.200 (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: 239 Temperature: 1.200000 Total energy: -840.246940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.246940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.246940 (E_RNA) where: Base-Base interactions energy: -494.813 where: short stacking energy: -180.369 Base-Backbone interact. energy: -2.700 local terms energy: -207.733300 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: -135.000 (S_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: 239 Temperature: 1.250000 Total energy: -759.623822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.623822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.423822 (E_RNA) where: Base-Base interactions energy: -415.497 where: short stacking energy: -169.347 Base-Backbone interact. energy: -0.356 local terms energy: -210.570998 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -766.866957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.866957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.066957 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -182.204 Base-Backbone interact. energy: -0.978 local terms energy: -208.360093 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -756.713863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.713863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.513863 (E_RNA) where: Base-Base interactions energy: -430.183 where: short stacking energy: -188.453 Base-Backbone interact. energy: 0.759 local terms energy: -194.089820 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: -133.200 (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: 240 Temperature: 0.900000 Total energy: -1042.464082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.464082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.664082 (E_RNA) where: Base-Base interactions energy: -634.323 where: short stacking energy: -241.620 Base-Backbone interact. energy: 5.376 local terms energy: -276.716999 where: bonds (distance) C4'-P energy: -64.855 bonds (distance) P-C4' energy: -54.934 flat angles C4'-P-C4' energy: -55.785 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -64.803 Dist. restrs. and SS energy: -136.800 (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: 240 Temperature: 0.950000 Total energy: -1008.061705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.061705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.061705 (E_RNA) where: Base-Base interactions energy: -609.293 where: short stacking energy: -233.383 Base-Backbone interact. energy: -0.201 local terms energy: -263.567833 where: bonds (distance) C4'-P energy: -52.556 bonds (distance) P-C4' energy: -56.879 flat angles C4'-P-C4' energy: -58.843 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -65.604 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -950.925997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.925997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.125997 (E_RNA) where: Base-Base interactions energy: -570.308 where: short stacking energy: -231.579 Base-Backbone interact. energy: -0.557 local terms energy: -243.261813 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -57.459 Dist. restrs. and SS energy: -136.800 (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: 240 Temperature: 1.050000 Total energy: -961.349389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.349389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.349389 (E_RNA) where: Base-Base interactions energy: -581.385 where: short stacking energy: -218.155 Base-Backbone interact. energy: -1.330 local terms energy: -243.634270 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -60.113 Dist. restrs. and SS energy: -135.000 (S_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: 240 Temperature: 1.100000 Total energy: -893.608421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.608421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.608421 (E_RNA) where: Base-Base interactions energy: -536.781 where: short stacking energy: -221.707 Base-Backbone interact. energy: -1.900 local terms energy: -219.927750 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -843.834634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.834634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.634634 (E_RNA) where: Base-Base interactions energy: -480.908 where: short stacking energy: -191.080 Base-Backbone interact. energy: 1.680 local terms energy: -231.406263 where: bonds (distance) C4'-P energy: -50.857 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -58.294 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: -133.200 (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: 240 Temperature: 1.200000 Total energy: -804.818630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.818630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.818630 (E_RNA) where: Base-Base interactions energy: -477.576 where: short stacking energy: -181.865 Base-Backbone interact. energy: 5.173 local terms energy: -197.415355 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -781.982614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.982614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.582615 (E_RNA) where: Base-Base interactions energy: -436.293 where: short stacking energy: -181.260 Base-Backbone interact. energy: -1.518 local terms energy: -212.772314 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: -131.400 (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: 240 Temperature: 1.300000 Total energy: -768.430740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.430740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.230740 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -178.155 Base-Backbone interact. energy: -0.183 local terms energy: -212.905165 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -708.411853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.411853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.811853 (E_RNA) where: Base-Base interactions energy: -387.375 where: short stacking energy: -153.657 Base-Backbone interact. energy: -1.193 local terms energy: -199.243644 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -39.783 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: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1054.050063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.050063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.850063 (E_RNA) where: Base-Base interactions energy: -642.525 where: short stacking energy: -247.111 Base-Backbone interact. energy: -2.142 local terms energy: -276.182447 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -57.656 flat angles C4'-P-C4' energy: -59.821 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -67.409 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -999.168418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.168418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.368418 (E_RNA) where: Base-Base interactions energy: -580.099 where: short stacking energy: -233.582 Base-Backbone interact. energy: -2.306 local terms energy: -279.963397 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -59.657 flat angles C4'-P-C4' energy: -63.257 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -69.117 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -947.391964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.391964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.591964 (E_RNA) where: Base-Base interactions energy: -544.533 where: short stacking energy: -226.548 Base-Backbone interact. energy: -0.668 local terms energy: -265.391521 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -67.879 Dist. restrs. and SS energy: -136.800 (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: 241 Temperature: 1.050000 Total energy: -948.890561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.890561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.090561 (E_RNA) where: Base-Base interactions energy: -565.912 where: short stacking energy: -203.377 Base-Backbone interact. energy: -1.191 local terms energy: -244.988142 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -39.063 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: -136.800 (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: 241 Temperature: 1.100000 Total energy: -880.767914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.767914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.767914 (E_RNA) where: Base-Base interactions energy: -497.904 where: short stacking energy: -208.000 Base-Backbone interact. energy: -1.762 local terms energy: -246.102284 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -52.764 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -60.898 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -857.703905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.703905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.903905 (E_RNA) where: Base-Base interactions energy: -495.914 where: short stacking energy: -197.982 Base-Backbone interact. energy: -0.269 local terms energy: -224.720339 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: -136.800 (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: 241 Temperature: 1.200000 Total energy: -840.057486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.057486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.257486 (E_RNA) where: Base-Base interactions energy: -487.148 where: short stacking energy: -193.948 Base-Backbone interact. energy: 5.100 local terms energy: -221.209687 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: -136.800 (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: 241 Temperature: 1.250000 Total energy: -759.339244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.339244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.139244 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -181.085 Base-Backbone interact. energy: 2.398 local terms energy: -208.858657 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -790.769257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.769257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.569257 (E_RNA) where: Base-Base interactions energy: -446.948 where: short stacking energy: -175.729 Base-Backbone interact. energy: -1.946 local terms energy: -208.675027 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -50.581 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -690.290091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.290091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.490091 (E_RNA) where: Base-Base interactions energy: -392.129 where: short stacking energy: -154.066 Base-Backbone interact. energy: -1.085 local terms energy: -169.275364 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -22.754 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: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1044.247304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.247304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.047304 (E_RNA) where: Base-Base interactions energy: -616.005 where: short stacking energy: -245.522 Base-Backbone interact. energy: -1.380 local terms energy: -293.662964 where: bonds (distance) C4'-P energy: -61.299 bonds (distance) P-C4' energy: -60.142 flat angles C4'-P-C4' energy: -62.535 flat angles P-C4'-P energy: -46.399 tors. eta vs tors. theta energy: -63.289 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1002.694625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.694625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.894625 (E_RNA) where: Base-Base interactions energy: -595.757 where: short stacking energy: -228.548 Base-Backbone interact. energy: -0.196 local terms energy: -269.941230 where: bonds (distance) C4'-P energy: -50.495 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -64.362 flat angles P-C4'-P energy: -34.671 tors. eta vs tors. theta energy: -64.515 Dist. restrs. and SS energy: -136.800 (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: 242 Temperature: 1.000000 Total energy: -947.979147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.979147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.179147 (E_RNA) where: Base-Base interactions energy: -538.669 where: short stacking energy: -216.646 Base-Backbone interact. energy: -1.226 local terms energy: -271.284540 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -60.763 flat angles P-C4'-P energy: -37.788 tors. eta vs tors. theta energy: -64.645 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -931.394019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.394019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.394019 (E_RNA) where: Base-Base interactions energy: -544.875 where: short stacking energy: -230.596 Base-Backbone interact. energy: -0.335 local terms energy: -251.184128 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -874.811752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.811752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.811752 (E_RNA) where: Base-Base interactions energy: -507.492 where: short stacking energy: -191.333 Base-Backbone interact. energy: -0.375 local terms energy: -231.945024 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -828.155486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.155486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.555486 (E_RNA) where: Base-Base interactions energy: -459.837 where: short stacking energy: -188.415 Base-Backbone interact. energy: -0.403 local terms energy: -238.315531 where: bonds (distance) C4'-P energy: -47.478 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -51.409 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: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -860.594103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.594103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.794103 (E_RNA) where: Base-Base interactions energy: -490.072 where: short stacking energy: -204.288 Base-Backbone interact. energy: -0.650 local terms energy: -233.072455 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: -136.800 (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: 242 Temperature: 1.250000 Total energy: -770.536732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.536732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.736732 (E_RNA) where: Base-Base interactions energy: -429.408 where: short stacking energy: -177.882 Base-Backbone interact. energy: -0.367 local terms energy: -203.961832 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -754.744229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.744229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.944229 (E_RNA) where: Base-Base interactions energy: -421.525 where: short stacking energy: -167.265 Base-Backbone interact. energy: -1.197 local terms energy: -204.222455 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -30.668 tors. eta vs tors. theta energy: -38.168 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: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -710.485842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.485842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.485842 (E_RNA) where: Base-Base interactions energy: -383.898 where: short stacking energy: -130.107 Base-Backbone interact. energy: -0.951 local terms energy: -190.637054 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1039.671332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.671332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.871332 (E_RNA) where: Base-Base interactions energy: -638.040 where: short stacking energy: -232.768 Base-Backbone interact. energy: 1.338 local terms energy: -266.170062 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -37.774 tors. eta vs tors. theta energy: -65.404 Dist. restrs. and SS energy: -136.800 (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: 243 Temperature: 0.950000 Total energy: -1004.414431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.414431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.614431 (E_RNA) where: Base-Base interactions energy: -602.028 where: short stacking energy: -250.793 Base-Backbone interact. energy: -1.587 local terms energy: -263.999237 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -69.441 Dist. restrs. and SS energy: -136.800 (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: 243 Temperature: 1.000000 Total energy: -967.287584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.287584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.087584 (E_RNA) where: Base-Base interactions energy: -580.480 where: short stacking energy: -228.894 Base-Backbone interact. energy: -0.168 local terms energy: -253.439849 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -54.836 flat angles C4'-P-C4' energy: -55.572 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -913.297981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.297981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.297981 (E_RNA) where: Base-Base interactions energy: -526.272 where: short stacking energy: -224.680 Base-Backbone interact. energy: -1.135 local terms energy: -250.891637 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -57.628 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -64.662 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -869.069255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.069255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.069255 (E_RNA) where: Base-Base interactions energy: -506.298 where: short stacking energy: -198.428 Base-Backbone interact. energy: -1.356 local terms energy: -226.415068 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -49.582 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: -135.000 (S_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: 243 Temperature: 1.150000 Total energy: -790.976061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.976061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.776061 (E_RNA) where: Base-Base interactions energy: -435.659 where: short stacking energy: -179.138 Base-Backbone interact. energy: 1.398 local terms energy: -223.515301 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -54.552 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: -133.200 (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: 243 Temperature: 1.200000 Total energy: -822.163019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.163019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.963019 (E_RNA) where: Base-Base interactions energy: -471.320 where: short stacking energy: -193.306 Base-Backbone interact. energy: -0.507 local terms energy: -217.136671 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: -133.200 (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: 243 Temperature: 1.250000 Total energy: -771.209025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.209025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.009025 (E_RNA) where: Base-Base interactions energy: -427.350 where: short stacking energy: -163.528 Base-Backbone interact. energy: 0.489 local terms energy: -211.148019 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: -133.200 (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: 243 Temperature: 1.300000 Total energy: -753.905254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.905254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.905254 (E_RNA) where: Base-Base interactions energy: -408.482 where: short stacking energy: -176.777 Base-Backbone interact. energy: 2.233 local terms energy: -212.656314 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -739.342440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.342440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.742440 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.893 local terms energy: -199.923310 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1055.575905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.575905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.775905 (E_RNA) where: Base-Base interactions energy: -645.603 where: short stacking energy: -230.173 Base-Backbone interact. energy: -2.200 local terms energy: -270.973311 where: bonds (distance) C4'-P energy: -58.056 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -43.847 tors. eta vs tors. theta energy: -65.446 Dist. restrs. and SS energy: -136.800 (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: 244 Temperature: 0.950000 Total energy: -1001.581261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.581261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.581261 (E_RNA) where: Base-Base interactions energy: -596.503 where: short stacking energy: -250.859 Base-Backbone interact. energy: -0.315 local terms energy: -269.763839 where: bonds (distance) C4'-P energy: -48.821 bonds (distance) P-C4' energy: -50.767 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -74.681 Dist. restrs. and SS energy: -135.000 (S_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: 244 Temperature: 1.000000 Total energy: -981.605863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.605863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.805863 (E_RNA) where: Base-Base interactions energy: -591.485 where: short stacking energy: -223.406 Base-Backbone interact. energy: 0.263 local terms energy: -253.584250 where: bonds (distance) C4'-P energy: -57.014 bonds (distance) P-C4' energy: -53.835 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -925.196620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.196620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.396620 (E_RNA) where: Base-Base interactions energy: -542.224 where: short stacking energy: -227.197 Base-Backbone interact. energy: -3.358 local terms energy: -251.814920 where: bonds (distance) C4'-P energy: -47.361 bonds (distance) P-C4' energy: -52.217 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -65.739 Dist. restrs. and SS energy: -127.800 (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: 244 Temperature: 1.100000 Total energy: -906.826492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.826492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.826492 (E_RNA) where: Base-Base interactions energy: -541.428 where: short stacking energy: -233.145 Base-Backbone interact. energy: 1.451 local terms energy: -231.849024 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -56.298 Dist. restrs. and SS energy: -135.000 (S_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: 244 Temperature: 1.150000 Total energy: -807.583463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.583463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.583463 (E_RNA) where: Base-Base interactions energy: -444.281 where: short stacking energy: -189.452 Base-Backbone interact. energy: -1.603 local terms energy: -226.700390 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -61.610 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -819.306335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.306335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.906335 (E_RNA) where: Base-Base interactions energy: -443.956 where: short stacking energy: -179.685 Base-Backbone interact. energy: -1.772 local terms energy: -242.178098 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -57.979 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -751.973932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.973932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.973932 (E_RNA) where: Base-Base interactions energy: -427.602 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.733 local terms energy: -188.638853 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -40.741 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: -135.000 (S_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: 244 Temperature: 1.300000 Total energy: -754.737972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.737972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.937972 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -174.614 Base-Backbone interact. energy: -3.562 local terms energy: -193.575636 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: -127.800 (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: 244 Temperature: 1.350000 Total energy: -746.966894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.966894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.966894 (E_RNA) where: Base-Base interactions energy: -428.129 where: short stacking energy: -181.956 Base-Backbone interact. energy: -0.327 local terms energy: -183.510636 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1053.176082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.176082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.176082 (E_RNA) where: Base-Base interactions energy: -649.547 where: short stacking energy: -236.115 Base-Backbone interact. energy: 1.667 local terms energy: -270.295949 where: bonds (distance) C4'-P energy: -53.638 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -60.076 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -61.779 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1005.641312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.641312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.641312 (E_RNA) where: Base-Base interactions energy: -603.469 where: short stacking energy: -241.458 Base-Backbone interact. energy: -0.026 local terms energy: -267.146185 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -67.124 Dist. restrs. and SS energy: -135.000 (S_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: 245 Temperature: 1.000000 Total energy: -944.551238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.551238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.351238 (E_RNA) where: Base-Base interactions energy: -559.904 where: short stacking energy: -217.285 Base-Backbone interact. energy: -1.621 local terms energy: -249.825469 where: bonds (distance) C4'-P energy: -50.135 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -62.380 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -934.500864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.500864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.100864 (E_RNA) where: Base-Base interactions energy: -523.007 where: short stacking energy: -233.227 Base-Backbone interact. energy: -2.031 local terms energy: -278.062783 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -61.030 flat angles C4'-P-C4' energy: -53.782 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -70.272 Dist. restrs. and SS energy: -131.400 (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: 245 Temperature: 1.100000 Total energy: -894.872669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.872669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.072669 (E_RNA) where: Base-Base interactions energy: -527.521 where: short stacking energy: -215.124 Base-Backbone interact. energy: 4.970 local terms energy: -235.521938 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -54.181 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -59.380 Dist. restrs. and SS energy: -136.800 (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: 245 Temperature: 1.150000 Total energy: -851.464161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.464161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.464161 (E_RNA) where: Base-Base interactions energy: -488.998 where: short stacking energy: -192.091 Base-Backbone interact. energy: 0.819 local terms energy: -228.284652 where: bonds (distance) C4'-P energy: -48.325 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: -135.000 (S_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: 245 Temperature: 1.200000 Total energy: -814.111865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.111865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.511865 (E_RNA) where: Base-Base interactions energy: -478.723 where: short stacking energy: -210.056 Base-Backbone interact. energy: -0.877 local terms energy: -204.911786 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -47.503 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: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -778.853744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.853744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.053744 (E_RNA) where: Base-Base interactions energy: -438.820 where: short stacking energy: -166.276 Base-Backbone interact. energy: 2.409 local terms energy: -205.643029 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -743.063966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.063966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.263966 (E_RNA) where: Base-Base interactions energy: -423.639 where: short stacking energy: -157.971 Base-Backbone interact. energy: 1.120 local terms energy: -192.744420 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -21.552 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: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -729.708839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.708839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.308839 (E_RNA) where: Base-Base interactions energy: -415.932 where: short stacking energy: -158.544 Base-Backbone interact. energy: 0.011 local terms energy: -182.388076 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1064.787045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.787045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.587045 (E_RNA) where: Base-Base interactions energy: -651.526 where: short stacking energy: -246.096 Base-Backbone interact. energy: 0.990 local terms energy: -281.050782 where: bonds (distance) C4'-P energy: -54.313 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -58.765 flat angles P-C4'-P energy: -44.941 tors. eta vs tors. theta energy: -65.446 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -990.344875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.344875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.144875 (E_RNA) where: Base-Base interactions energy: -589.481 where: short stacking energy: -246.241 Base-Backbone interact. energy: -1.322 local terms energy: -266.341686 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -69.196 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -64.462 Dist. restrs. and SS energy: -133.200 (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: 246 Temperature: 1.000000 Total energy: -952.330836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.330836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.530836 (E_RNA) where: Base-Base interactions energy: -557.005 where: short stacking energy: -228.555 Base-Backbone interact. energy: -0.712 local terms energy: -257.813833 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -62.704 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -911.958443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.958443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.758443 (E_RNA) where: Base-Base interactions energy: -523.164 where: short stacking energy: -223.123 Base-Backbone interact. energy: 0.030 local terms energy: -255.623987 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -66.017 Dist. restrs. and SS energy: -133.200 (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: 246 Temperature: 1.100000 Total energy: -878.958985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.958985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.958985 (E_RNA) where: Base-Base interactions energy: -483.802 where: short stacking energy: -197.066 Base-Backbone interact. energy: -1.070 local terms energy: -259.086548 where: bonds (distance) C4'-P energy: -54.623 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -813.988106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.988106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.588106 (E_RNA) where: Base-Base interactions energy: -458.167 where: short stacking energy: -187.751 Base-Backbone interact. energy: -1.026 local terms energy: -223.394973 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -47.373 flat angles C4'-P-C4' energy: -45.853 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -802.273134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.273134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.073134 (E_RNA) where: Base-Base interactions energy: -459.934 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.637 local terms energy: -208.502621 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: -133.200 (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: 246 Temperature: 1.250000 Total energy: -767.439682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.439682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.039682 (E_RNA) where: Base-Base interactions energy: -424.972 where: short stacking energy: -176.808 Base-Backbone interact. energy: -1.915 local terms energy: -209.152504 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -49.124 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -768.139044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.139044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.339044 (E_RNA) where: Base-Base interactions energy: -419.984 where: short stacking energy: -176.650 Base-Backbone interact. energy: 0.035 local terms energy: -211.390049 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -749.833533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.833533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.033533 (E_RNA) where: Base-Base interactions energy: -399.856 where: short stacking energy: -142.574 Base-Backbone interact. energy: -1.452 local terms energy: -211.725563 where: bonds (distance) C4'-P energy: -52.385 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1063.698934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.698934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.898934 (E_RNA) where: Base-Base interactions energy: -655.257 where: short stacking energy: -240.367 Base-Backbone interact. energy: 2.166 local terms energy: -273.807307 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -66.711 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -67.113 Dist. restrs. and SS energy: -136.800 (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: 247 Temperature: 0.950000 Total energy: -1015.792866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.792866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.992866 (E_RNA) where: Base-Base interactions energy: -612.872 where: short stacking energy: -229.033 Base-Backbone interact. energy: -1.162 local terms energy: -264.958584 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -57.984 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -61.950 Dist. restrs. and SS energy: -136.800 (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: 247 Temperature: 1.000000 Total energy: -941.832653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.832653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.632653 (E_RNA) where: Base-Base interactions energy: -547.134 where: short stacking energy: -222.755 Base-Backbone interact. energy: 0.123 local terms energy: -261.622181 where: bonds (distance) C4'-P energy: -61.125 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -56.763 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -931.115921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.115921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.115921 (E_RNA) where: Base-Base interactions energy: -531.313 where: short stacking energy: -202.085 Base-Backbone interact. energy: -1.238 local terms energy: -263.564784 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -61.066 flat angles C4'-P-C4' energy: -61.085 flat angles P-C4'-P energy: -41.951 tors. eta vs tors. theta energy: -60.188 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -895.970016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.970016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.770016 (E_RNA) where: Base-Base interactions energy: -517.612 where: short stacking energy: -224.650 Base-Backbone interact. energy: -1.919 local terms energy: -243.238865 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -54.712 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: -133.200 (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: 247 Temperature: 1.150000 Total energy: -814.987735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.987735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.987735 (E_RNA) where: Base-Base interactions energy: -471.957 where: short stacking energy: -188.030 Base-Backbone interact. energy: -1.325 local terms energy: -215.705863 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -54.857 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: -126.000 (S_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: 247 Temperature: 1.200000 Total energy: -798.514336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.514336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.314336 (E_RNA) where: Base-Base interactions energy: -468.660 where: short stacking energy: -184.364 Base-Backbone interact. energy: -0.144 local terms energy: -196.510073 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: -133.200 (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: 247 Temperature: 1.250000 Total energy: -790.593160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.593160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.593160 (E_RNA) where: Base-Base interactions energy: -466.324 where: short stacking energy: -177.122 Base-Backbone interact. energy: -1.159 local terms energy: -188.110721 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: -135.000 (S_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: 247 Temperature: 1.300000 Total energy: -779.281046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.281046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.081046 (E_RNA) where: Base-Base interactions energy: -446.330 where: short stacking energy: -174.467 Base-Backbone interact. energy: -1.277 local terms energy: -198.474563 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -724.583959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.583959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.583959 (E_RNA) where: Base-Base interactions energy: -404.179 where: short stacking energy: -153.446 Base-Backbone interact. energy: -1.657 local terms energy: -183.747911 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1060.278109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.278109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.278109 (E_RNA) where: Base-Base interactions energy: -644.372 where: short stacking energy: -236.823 Base-Backbone interact. energy: -1.339 local terms energy: -279.567068 where: bonds (distance) C4'-P energy: -57.950 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -63.747 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: -135.000 (S_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: 248 Temperature: 0.950000 Total energy: -1035.130799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.130799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.330799 (E_RNA) where: Base-Base interactions energy: -634.774 where: short stacking energy: -248.002 Base-Backbone interact. energy: 0.719 local terms energy: -264.275918 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -54.820 flat angles P-C4'-P energy: -46.643 tors. eta vs tors. theta energy: -66.289 Dist. restrs. and SS energy: -136.800 (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: 248 Temperature: 1.000000 Total energy: -937.577032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.577032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.777032 (E_RNA) where: Base-Base interactions energy: -555.820 where: short stacking energy: -223.969 Base-Backbone interact. energy: 1.605 local terms energy: -246.561971 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -51.776 flat angles C4'-P-C4' energy: -57.833 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -59.292 Dist. restrs. and SS energy: -136.800 (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: 248 Temperature: 1.050000 Total energy: -927.527403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.527403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.527403 (E_RNA) where: Base-Base interactions energy: -564.744 where: short stacking energy: -210.361 Base-Backbone interact. energy: -2.240 local terms energy: -225.543883 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -866.459722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.459722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.259722 (E_RNA) where: Base-Base interactions energy: -488.397 where: short stacking energy: -200.191 Base-Backbone interact. energy: -0.102 local terms energy: -244.760364 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -63.736 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: -133.200 (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: 248 Temperature: 1.150000 Total energy: -856.207383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.207383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.207383 (E_RNA) where: Base-Base interactions energy: -472.814 where: short stacking energy: -180.906 Base-Backbone interact. energy: -1.637 local terms energy: -246.756591 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -57.136 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -784.073868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.073868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.273868 (E_RNA) where: Base-Base interactions energy: -424.974 where: short stacking energy: -169.848 Base-Backbone interact. energy: -0.467 local terms energy: -221.832698 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: -136.800 (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: 248 Temperature: 1.250000 Total energy: -776.282764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.282764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.082764 (E_RNA) where: Base-Base interactions energy: -430.702 where: short stacking energy: -185.740 Base-Backbone interact. energy: -0.837 local terms energy: -211.543599 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -56.785 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: -133.200 (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: 248 Temperature: 1.300000 Total energy: -768.791394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.791394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.391394 (E_RNA) where: Base-Base interactions energy: -444.097 where: short stacking energy: -170.420 Base-Backbone interact. energy: 0.816 local terms energy: -194.110486 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -725.688033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.688033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.688033 (E_RNA) where: Base-Base interactions energy: -404.311 where: short stacking energy: -154.451 Base-Backbone interact. energy: -0.776 local terms energy: -185.601420 where: bonds (distance) C4'-P energy: -40.674 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1050.335265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.335265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.535265 (E_RNA) where: Base-Base interactions energy: -635.489 where: short stacking energy: -256.841 Base-Backbone interact. energy: -2.942 local terms energy: -275.104086 where: bonds (distance) C4'-P energy: -49.543 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -39.609 tors. eta vs tors. theta energy: -73.777 Dist. restrs. and SS energy: -136.800 (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: 249 Temperature: 0.950000 Total energy: -1015.785080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.785080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.785080 (E_RNA) where: Base-Base interactions energy: -611.519 where: short stacking energy: -239.824 Base-Backbone interact. energy: -2.120 local terms energy: -267.146011 where: bonds (distance) C4'-P energy: -60.179 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -56.701 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -65.297 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -938.114397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.114397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.314397 (E_RNA) where: Base-Base interactions energy: -557.211 where: short stacking energy: -229.600 Base-Backbone interact. energy: -0.824 local terms energy: -243.279447 where: bonds (distance) C4'-P energy: -47.826 bonds (distance) P-C4' energy: -53.153 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -59.561 Dist. restrs. and SS energy: -136.800 (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: 249 Temperature: 1.050000 Total energy: -939.148079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.148079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.348079 (E_RNA) where: Base-Base interactions energy: -531.998 where: short stacking energy: -230.918 Base-Backbone interact. energy: -1.021 local terms energy: -269.328669 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -60.292 flat angles C4'-P-C4' energy: -56.127 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -68.858 Dist. restrs. and SS energy: -136.800 (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: 249 Temperature: 1.100000 Total energy: -871.539549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.539549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.339549 (E_RNA) where: Base-Base interactions energy: -494.163 where: short stacking energy: -212.575 Base-Backbone interact. energy: -1.570 local terms energy: -242.606186 where: bonds (distance) C4'-P energy: -50.577 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -54.038 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -56.106 Dist. restrs. and SS energy: -133.200 (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: 249 Temperature: 1.150000 Total energy: -815.604206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.604206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.604206 (E_RNA) where: Base-Base interactions energy: -477.073 where: short stacking energy: -184.397 Base-Backbone interact. energy: -1.243 local terms energy: -202.288273 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -824.095061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.095061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.695061 (E_RNA) where: Base-Base interactions energy: -458.995 where: short stacking energy: -184.400 Base-Backbone interact. energy: -0.872 local terms energy: -232.828422 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -57.884 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -792.113865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.113865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.713865 (E_RNA) where: Base-Base interactions energy: -446.013 where: short stacking energy: -189.438 Base-Backbone interact. energy: 1.975 local terms energy: -216.675824 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -55.408 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -756.326315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.326315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.326315 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -158.844 Base-Backbone interact. energy: -1.667 local terms energy: -192.996570 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -699.934012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.934012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.534012 (E_RNA) where: Base-Base interactions energy: -387.712 where: short stacking energy: -144.382 Base-Backbone interact. energy: 2.133 local terms energy: -191.954790 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -53.933 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -28.374 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: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1056.558388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.558388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.758388 (E_RNA) where: Base-Base interactions energy: -641.148 where: short stacking energy: -251.662 Base-Backbone interact. energy: -3.484 local terms energy: -275.126322 where: bonds (distance) C4'-P energy: -50.549 bonds (distance) P-C4' energy: -52.782 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -40.312 tors. eta vs tors. theta energy: -73.786 Dist. restrs. and SS energy: -136.800 (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: 250 Temperature: 0.950000 Total energy: -1012.226947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.226947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.426947 (E_RNA) where: Base-Base interactions energy: -621.976 where: short stacking energy: -246.339 Base-Backbone interact. energy: -0.616 local terms energy: -252.834277 where: bonds (distance) C4'-P energy: -56.930 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -65.339 Dist. restrs. and SS energy: -136.800 (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: 250 Temperature: 1.000000 Total energy: -966.719932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.719932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.519932 (E_RNA) where: Base-Base interactions energy: -575.341 where: short stacking energy: -239.102 Base-Backbone interact. energy: -0.365 local terms energy: -257.814354 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -61.440 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -58.323 Dist. restrs. and SS energy: -133.200 (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: 250 Temperature: 1.050000 Total energy: -944.994533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.994533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.994533 (E_RNA) where: Base-Base interactions energy: -557.189 where: short stacking energy: -214.309 Base-Backbone interact. energy: -0.995 local terms energy: -251.810274 where: bonds (distance) C4'-P energy: -48.486 bonds (distance) P-C4' energy: -54.334 flat angles C4'-P-C4' energy: -55.729 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -58.062 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -924.489440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.489440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.489440 (E_RNA) where: Base-Base interactions energy: -529.081 where: short stacking energy: -233.411 Base-Backbone interact. energy: -0.607 local terms energy: -259.801659 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: -135.000 (S_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: 250 Temperature: 1.150000 Total energy: -810.902150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.902150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.902150 (E_RNA) where: Base-Base interactions energy: -454.077 where: short stacking energy: -183.220 Base-Backbone interact. energy: -1.248 local terms energy: -220.576776 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -38.446 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -787.246454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.246454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.846454 (E_RNA) where: Base-Base interactions energy: -443.095 where: short stacking energy: -170.983 Base-Backbone interact. energy: -2.089 local terms energy: -210.663057 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -42.085 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -774.005770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.005770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.205770 (E_RNA) where: Base-Base interactions energy: -442.239 where: short stacking energy: -154.541 Base-Backbone interact. energy: 2.446 local terms energy: -206.412639 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -34.258 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: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -753.491727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.491727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.491727 (E_RNA) where: Base-Base interactions energy: -420.925 where: short stacking energy: -167.076 Base-Backbone interact. energy: 0.636 local terms energy: -198.203186 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -707.762553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.762553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.362553 (E_RNA) where: Base-Base interactions energy: -401.129 where: short stacking energy: -151.559 Base-Backbone interact. energy: 1.430 local terms energy: -176.664051 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1050.074179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.074179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.274179 (E_RNA) where: Base-Base interactions energy: -637.211 where: short stacking energy: -251.255 Base-Backbone interact. energy: -2.922 local terms energy: -273.140631 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -64.836 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -68.904 Dist. restrs. and SS energy: -136.800 (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: 251 Temperature: 0.950000 Total energy: -1000.851553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.851553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.651553 (E_RNA) where: Base-Base interactions energy: -592.423 where: short stacking energy: -241.766 Base-Backbone interact. energy: -1.160 local terms energy: -274.067987 where: bonds (distance) C4'-P energy: -51.711 bonds (distance) P-C4' energy: -59.266 flat angles C4'-P-C4' energy: -63.039 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -66.612 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -975.211569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.211569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.411569 (E_RNA) where: Base-Base interactions energy: -576.888 where: short stacking energy: -233.764 Base-Backbone interact. energy: 2.233 local terms energy: -263.757341 where: bonds (distance) C4'-P energy: -57.559 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -54.690 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -60.853 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -931.618063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.618063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.218063 (E_RNA) where: Base-Base interactions energy: -552.269 where: short stacking energy: -217.020 Base-Backbone interact. energy: -0.074 local terms energy: -247.875369 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -53.812 Dist. restrs. and SS energy: -131.400 (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: 251 Temperature: 1.100000 Total energy: -917.497954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.497954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.697954 (E_RNA) where: Base-Base interactions energy: -527.707 where: short stacking energy: -214.886 Base-Backbone interact. energy: -2.051 local terms energy: -250.939568 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -52.606 flat angles C4'-P-C4' energy: -60.933 flat angles P-C4'-P energy: -39.227 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: -136.800 (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: 251 Temperature: 1.150000 Total energy: -851.153858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.153858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.953858 (E_RNA) where: Base-Base interactions energy: -474.845 where: short stacking energy: -205.741 Base-Backbone interact. energy: -0.863 local terms energy: -242.245489 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -59.432 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -57.194 Dist. restrs. and SS energy: -133.200 (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: 251 Temperature: 1.200000 Total energy: -798.424844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.424844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.424844 (E_RNA) where: Base-Base interactions energy: -459.890 where: short stacking energy: -177.052 Base-Backbone interact. energy: -0.260 local terms energy: -203.275259 where: bonds (distance) C4'-P energy: -49.885 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -810.891611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.891611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.891611 (E_RNA) where: Base-Base interactions energy: -444.051 where: short stacking energy: -180.678 Base-Backbone interact. energy: 0.456 local terms energy: -232.296704 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -53.211 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -57.512 Dist. restrs. and SS energy: -135.000 (S_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: 251 Temperature: 1.300000 Total energy: -752.687752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.687752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.087752 (E_RNA) where: Base-Base interactions energy: -412.896 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.159 local terms energy: -210.033711 where: bonds (distance) C4'-P energy: -49.036 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -25.105 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: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -749.789969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.789969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.989969 (E_RNA) where: Base-Base interactions energy: -406.478 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.275 local terms energy: -206.236331 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -46.015 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1053.115481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.115481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.115481 (E_RNA) where: Base-Base interactions energy: -635.334 where: short stacking energy: -254.116 Base-Backbone interact. energy: -0.532 local terms energy: -282.249597 where: bonds (distance) C4'-P energy: -56.353 bonds (distance) P-C4' energy: -55.556 flat angles C4'-P-C4' energy: -62.582 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -73.203 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -986.751902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.751902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.951902 (E_RNA) where: Base-Base interactions energy: -569.327 where: short stacking energy: -228.989 Base-Backbone interact. energy: -2.769 local terms energy: -277.855191 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -61.311 flat angles C4'-P-C4' energy: -62.172 flat angles P-C4'-P energy: -44.332 tors. eta vs tors. theta energy: -70.312 Dist. restrs. and SS energy: -136.800 (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: 252 Temperature: 1.000000 Total energy: -984.333648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.333648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.533648 (E_RNA) where: Base-Base interactions energy: -587.401 where: short stacking energy: -250.188 Base-Backbone interact. energy: -0.361 local terms energy: -259.772009 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -49.500 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -71.281 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -922.373117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.373117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.573117 (E_RNA) where: Base-Base interactions energy: -539.157 where: short stacking energy: -220.075 Base-Backbone interact. energy: -0.584 local terms energy: -245.832907 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -58.257 Dist. restrs. and SS energy: -136.800 (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: 252 Temperature: 1.100000 Total energy: -901.991599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.991599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.191599 (E_RNA) where: Base-Base interactions energy: -522.916 where: short stacking energy: -196.268 Base-Backbone interact. energy: -2.439 local terms energy: -239.837230 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: -136.800 (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: 252 Temperature: 1.150000 Total energy: -817.684486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.684486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.884486 (E_RNA) where: Base-Base interactions energy: -468.869 where: short stacking energy: -194.659 Base-Backbone interact. energy: -0.260 local terms energy: -211.754826 where: bonds (distance) C4'-P energy: -44.510 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -51.081 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: -136.800 (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: 252 Temperature: 1.200000 Total energy: -824.694543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.694543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.894543 (E_RNA) where: Base-Base interactions energy: -487.630 where: short stacking energy: -189.838 Base-Backbone interact. energy: 0.847 local terms energy: -201.111175 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -49.552 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: -136.800 (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: 252 Temperature: 1.250000 Total energy: -772.370255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.370255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.170255 (E_RNA) where: Base-Base interactions energy: -422.280 where: short stacking energy: -167.417 Base-Backbone interact. energy: 1.679 local terms energy: -218.569119 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: -133.200 (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: 252 Temperature: 1.300000 Total energy: -730.564663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.564663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364663 (E_RNA) where: Base-Base interactions energy: -409.778 where: short stacking energy: -157.023 Base-Backbone interact. energy: 0.154 local terms energy: -187.740271 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -47.412 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -728.785403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.785403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.785403 (E_RNA) where: Base-Base interactions energy: -420.425 where: short stacking energy: -163.403 Base-Backbone interact. energy: 0.308 local terms energy: -173.668719 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1047.126280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.126280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.326280 (E_RNA) where: Base-Base interactions energy: -640.987 where: short stacking energy: -267.212 Base-Backbone interact. energy: -0.488 local terms energy: -268.850787 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -59.453 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -75.888 Dist. restrs. and SS energy: -136.800 (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: 253 Temperature: 0.950000 Total energy: -1004.786694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.786694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.786694 (E_RNA) where: Base-Base interactions energy: -597.083 where: short stacking energy: -230.680 Base-Backbone interact. energy: 0.805 local terms energy: -273.508618 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -60.594 flat angles P-C4'-P energy: -45.916 tors. eta vs tors. theta energy: -70.552 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -974.526202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.526202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.726202 (E_RNA) where: Base-Base interactions energy: -573.869 where: short stacking energy: -234.417 Base-Backbone interact. energy: -1.931 local terms energy: -261.925696 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -54.040 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -67.758 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -937.756677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.756677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.956677 (E_RNA) where: Base-Base interactions energy: -547.951 where: short stacking energy: -219.605 Base-Backbone interact. energy: -0.787 local terms energy: -252.219440 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -63.542 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -33.941 tors. eta vs tors. theta energy: -59.646 Dist. restrs. and SS energy: -136.800 (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: 253 Temperature: 1.100000 Total energy: -899.637831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.637831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.637831 (E_RNA) where: Base-Base interactions energy: -506.814 where: short stacking energy: -205.644 Base-Backbone interact. energy: -1.028 local terms energy: -256.796181 where: bonds (distance) C4'-P energy: -51.425 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -58.713 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -864.841649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.841649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.841649 (E_RNA) where: Base-Base interactions energy: -512.519 where: short stacking energy: -203.678 Base-Backbone interact. energy: 1.426 local terms energy: -218.748858 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -53.821 Dist. restrs. and SS energy: -135.000 (S_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: 253 Temperature: 1.200000 Total energy: -783.023840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.023840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.223840 (E_RNA) where: Base-Base interactions energy: -447.092 where: short stacking energy: -158.009 Base-Backbone interact. energy: 1.365 local terms energy: -200.497155 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -53.112 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -28.429 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -776.000736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.000736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.400736 (E_RNA) where: Base-Base interactions energy: -435.893 where: short stacking energy: -186.189 Base-Backbone interact. energy: 0.551 local terms energy: -211.059145 where: bonds (distance) C4'-P energy: -55.491 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: -129.600 (S_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: 253 Temperature: 1.300000 Total energy: -780.238936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.238936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.838936 (E_RNA) where: Base-Base interactions energy: -455.350 where: short stacking energy: -183.199 Base-Backbone interact. energy: 2.166 local terms energy: -195.654727 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -53.785 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -720.057779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.057779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.857779 (E_RNA) where: Base-Base interactions energy: -403.729 where: short stacking energy: -140.488 Base-Backbone interact. energy: 2.277 local terms energy: -185.405089 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -47.978 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: -133.200 (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: 254 Temperature: 0.900000 Total energy: -1052.127340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.127340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.327340 (E_RNA) where: Base-Base interactions energy: -640.780 where: short stacking energy: -245.695 Base-Backbone interact. energy: -1.163 local terms energy: -273.384488 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -58.825 flat angles C4'-P-C4' energy: -60.588 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -64.560 Dist. restrs. and SS energy: -136.800 (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: 254 Temperature: 0.950000 Total energy: -1023.409295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.409295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.609295 (E_RNA) where: Base-Base interactions energy: -623.669 where: short stacking energy: -244.602 Base-Backbone interact. energy: -4.040 local terms energy: -258.900276 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -57.456 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -63.427 Dist. restrs. and SS energy: -136.800 (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: 254 Temperature: 1.000000 Total energy: -982.018387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.018387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.018387 (E_RNA) where: Base-Base interactions energy: -596.630 where: short stacking energy: -244.119 Base-Backbone interact. energy: -0.972 local terms energy: -249.416893 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -66.345 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -926.766685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.766685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.766685 (E_RNA) where: Base-Base interactions energy: -547.991 where: short stacking energy: -207.583 Base-Backbone interact. energy: 1.092 local terms energy: -244.867968 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -60.971 flat angles C4'-P-C4' energy: -52.155 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -61.968 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -888.648780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.648780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.048780 (E_RNA) where: Base-Base interactions energy: -511.569 where: short stacking energy: -212.579 Base-Backbone interact. energy: -0.452 local terms energy: -247.027590 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -65.653 Dist. restrs. and SS energy: -129.600 (S_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: 254 Temperature: 1.150000 Total energy: -885.182235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.182235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.182235 (E_RNA) where: Base-Base interactions energy: -510.299 where: short stacking energy: -201.888 Base-Backbone interact. energy: -1.431 local terms energy: -238.452634 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -60.691 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: -135.000 (S_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: 254 Temperature: 1.200000 Total energy: -803.515535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.515535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.515535 (E_RNA) where: Base-Base interactions energy: -471.004 where: short stacking energy: -201.674 Base-Backbone interact. energy: 1.154 local terms energy: -198.666037 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -42.558 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -749.197613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.197613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.997613 (E_RNA) where: Base-Base interactions energy: -421.524 where: short stacking energy: -170.624 Base-Backbone interact. energy: 2.837 local terms energy: -197.310909 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -55.265 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -28.978 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -733.675429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.675429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.875429 (E_RNA) where: Base-Base interactions energy: -407.575 where: short stacking energy: -154.451 Base-Backbone interact. energy: -0.790 local terms energy: -188.510484 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -38.516 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: -136.800 (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: 254 Temperature: 1.350000 Total energy: -720.741933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.741933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.341933 (E_RNA) where: Base-Base interactions energy: -418.198 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.711 local terms energy: -170.433272 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1062.723072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.723072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.723072 (E_RNA) where: Base-Base interactions energy: -654.673 where: short stacking energy: -259.196 Base-Backbone interact. energy: 0.840 local terms energy: -273.889468 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -52.972 flat angles P-C4'-P energy: -50.767 tors. eta vs tors. theta energy: -70.148 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -999.257023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.257023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.257023 (E_RNA) where: Base-Base interactions energy: -595.109 where: short stacking energy: -241.635 Base-Backbone interact. energy: -2.034 local terms energy: -267.113881 where: bonds (distance) C4'-P energy: -51.505 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -59.770 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -66.380 Dist. restrs. and SS energy: -135.000 (S_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: 255 Temperature: 1.000000 Total energy: -997.238080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.238080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.238080 (E_RNA) where: Base-Base interactions energy: -581.000 where: short stacking energy: -241.523 Base-Backbone interact. energy: -1.560 local terms energy: -279.678239 where: bonds (distance) C4'-P energy: -60.397 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -63.072 flat angles P-C4'-P energy: -37.466 tors. eta vs tors. theta energy: -63.688 Dist. restrs. and SS energy: -135.000 (S_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: -892.997277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.997277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.797277 (E_RNA) where: Base-Base interactions energy: -526.992 where: short stacking energy: -222.150 Base-Backbone interact. energy: -2.705 local terms energy: -230.100451 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -56.096 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -38.936 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -884.733687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.733687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.933687 (E_RNA) where: Base-Base interactions energy: -529.614 where: short stacking energy: -211.787 Base-Backbone interact. energy: 0.589 local terms energy: -218.908125 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -54.355 Dist. restrs. and SS energy: -136.800 (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: 255 Temperature: 1.150000 Total energy: -830.012698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.012698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.012698 (E_RNA) where: Base-Base interactions energy: -479.924 where: short stacking energy: -202.739 Base-Backbone interact. energy: -1.226 local terms energy: -213.863046 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -51.877 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -37.388 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -859.392845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.392845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.192845 (E_RNA) where: Base-Base interactions energy: -498.840 where: short stacking energy: -206.933 Base-Backbone interact. energy: -0.411 local terms energy: -226.942216 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -58.026 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: -133.200 (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: 255 Temperature: 1.250000 Total energy: -751.153701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.153701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.753701 (E_RNA) where: Base-Base interactions energy: -428.427 where: short stacking energy: -161.661 Base-Backbone interact. energy: -1.300 local terms energy: -190.026928 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -51.551 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -743.495006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.495006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.695006 (E_RNA) where: Base-Base interactions energy: -404.132 where: short stacking energy: -143.628 Base-Backbone interact. energy: -0.669 local terms energy: -210.893175 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -49.863 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -27.690 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: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -753.965386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.965386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.165386 (E_RNA) where: Base-Base interactions energy: -413.261 where: short stacking energy: -165.898 Base-Backbone interact. energy: 0.681 local terms energy: -204.585097 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -52.116 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1017.713412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.713412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.913412 (E_RNA) where: Base-Base interactions energy: -604.799 where: short stacking energy: -251.304 Base-Backbone interact. energy: 0.430 local terms energy: -276.543473 where: bonds (distance) C4'-P energy: -51.607 bonds (distance) P-C4' energy: -61.395 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -71.880 Dist. restrs. and SS energy: -136.800 (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: 256 Temperature: 0.950000 Total energy: -1049.670695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.670695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.870695 (E_RNA) where: Base-Base interactions energy: -624.734 where: short stacking energy: -251.029 Base-Backbone interact. energy: -1.027 local terms energy: -287.110374 where: bonds (distance) C4'-P energy: -54.374 bonds (distance) P-C4' energy: -60.833 flat angles C4'-P-C4' energy: -63.615 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -67.833 Dist. restrs. and SS energy: -136.800 (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: 256 Temperature: 1.000000 Total energy: -980.947469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.947469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.947469 (E_RNA) where: Base-Base interactions energy: -586.459 where: short stacking energy: -236.443 Base-Backbone interact. energy: -1.014 local terms energy: -258.474335 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -57.165 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -65.328 Dist. restrs. and SS energy: -135.000 (S_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: -942.466956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.466956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.066956 (E_RNA) where: Base-Base interactions energy: -553.382 where: short stacking energy: -235.129 Base-Backbone interact. energy: -0.617 local terms energy: -257.068121 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -57.788 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -64.865 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -897.864477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.864477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.464477 (E_RNA) where: Base-Base interactions energy: -519.521 where: short stacking energy: -226.001 Base-Backbone interact. energy: -0.643 local terms energy: -246.300142 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -55.448 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -64.108 Dist. restrs. and SS energy: -131.400 (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: 256 Temperature: 1.150000 Total energy: -872.785944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.785944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.785944 (E_RNA) where: Base-Base interactions energy: -517.315 where: short stacking energy: -206.138 Base-Backbone interact. energy: -0.414 local terms energy: -220.057307 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -47.068 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -864.289873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.289873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.089873 (E_RNA) where: Base-Base interactions energy: -505.831 where: short stacking energy: -196.092 Base-Backbone interact. energy: -0.766 local terms energy: -224.493150 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -50.795 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: -133.200 (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: 256 Temperature: 1.250000 Total energy: -754.918128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.918128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.118128 (E_RNA) where: Base-Base interactions energy: -426.862 where: short stacking energy: -165.833 Base-Backbone interact. energy: 1.424 local terms energy: -192.679804 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -730.399393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.399393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.599393 (E_RNA) where: Base-Base interactions energy: -405.499 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.758 local terms energy: -187.341824 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: -136.800 (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: 256 Temperature: 1.350000 Total energy: -716.146146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.146146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.146146 (E_RNA) where: Base-Base interactions energy: -389.326 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.437 local terms energy: -191.382772 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1021.661490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.661490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.661490 (E_RNA) where: Base-Base interactions energy: -615.134 where: short stacking energy: -258.743 Base-Backbone interact. energy: 0.487 local terms energy: -272.014282 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -36.636 tors. eta vs tors. theta energy: -68.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1050.964750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.964750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.764750 (E_RNA) where: Base-Base interactions energy: -643.033 where: short stacking energy: -261.433 Base-Backbone interact. energy: 0.811 local terms energy: -275.543032 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -63.213 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -72.579 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -962.259657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.259657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.259657 (E_RNA) where: Base-Base interactions energy: -568.047 where: short stacking energy: -232.226 Base-Backbone interact. energy: -1.344 local terms energy: -257.869572 where: bonds (distance) C4'-P energy: -58.071 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -60.359 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -918.788384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.788384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.988384 (E_RNA) where: Base-Base interactions energy: -544.289 where: short stacking energy: -234.855 Base-Backbone interact. energy: -1.067 local terms energy: -236.631474 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -50.430 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -59.950 Dist. restrs. and SS energy: -136.800 (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: 257 Temperature: 1.100000 Total energy: -884.864949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.864949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.664949 (E_RNA) where: Base-Base interactions energy: -518.769 where: short stacking energy: -198.961 Base-Backbone interact. energy: -1.099 local terms energy: -231.797412 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -53.642 Dist. restrs. and SS energy: -133.200 (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: 257 Temperature: 1.150000 Total energy: -857.642501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.642501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.842501 (E_RNA) where: Base-Base interactions energy: -507.804 where: short stacking energy: -195.029 Base-Backbone interact. energy: -1.168 local terms energy: -211.870547 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -54.265 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: -136.800 (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: 257 Temperature: 1.200000 Total energy: -817.545556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.545556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.145556 (E_RNA) where: Base-Base interactions energy: -472.769 where: short stacking energy: -204.560 Base-Backbone interact. energy: -0.630 local terms energy: -212.746354 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -772.128793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.128793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.728793 (E_RNA) where: Base-Base interactions energy: -457.665 where: short stacking energy: -163.046 Base-Backbone interact. energy: -2.664 local terms energy: -180.399733 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: -131.400 (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: 257 Temperature: 1.300000 Total energy: -727.836752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.836752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.036752 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -142.578 Base-Backbone interact. energy: -0.088 local terms energy: -177.457035 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -18.882 Dist. restrs. and SS energy: -136.800 (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: 257 Temperature: 1.350000 Total energy: -704.585998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.585998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.185998 (E_RNA) where: Base-Base interactions energy: -399.207 where: short stacking energy: -149.947 Base-Backbone interact. energy: 2.367 local terms energy: -176.345739 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -49.962 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1054.561854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.561854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.561854 (E_RNA) where: Base-Base interactions energy: -640.424 where: short stacking energy: -233.167 Base-Backbone interact. energy: -0.714 local terms energy: -278.424500 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -59.336 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -70.217 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1015.584626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.584626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.584626 (E_RNA) where: Base-Base interactions energy: -617.688 where: short stacking energy: -247.676 Base-Backbone interact. energy: 1.817 local terms energy: -264.713838 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -60.191 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -67.093 Dist. restrs. and SS energy: -135.000 (S_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: 258 Temperature: 1.000000 Total energy: -962.199068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.199068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.199068 (E_RNA) where: Base-Base interactions energy: -579.341 where: short stacking energy: -233.006 Base-Backbone interact. energy: -2.062 local terms energy: -245.796728 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -36.390 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -932.000052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.000052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.200052 (E_RNA) where: Base-Base interactions energy: -545.351 where: short stacking energy: -225.353 Base-Backbone interact. energy: -1.458 local terms energy: -248.390559 where: bonds (distance) C4'-P energy: -53.773 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -64.041 Dist. restrs. and SS energy: -136.800 (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: 258 Temperature: 1.100000 Total energy: -879.525749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.525749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.525749 (E_RNA) where: Base-Base interactions energy: -498.103 where: short stacking energy: -188.635 Base-Backbone interact. energy: 1.451 local terms energy: -247.874137 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -55.764 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -862.015707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.015707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.015707 (E_RNA) where: Base-Base interactions energy: -487.810 where: short stacking energy: -192.366 Base-Backbone interact. energy: -1.928 local terms energy: -237.277531 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -806.818811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.818811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.618811 (E_RNA) where: Base-Base interactions energy: -458.183 where: short stacking energy: -186.492 Base-Backbone interact. energy: 2.136 local terms energy: -217.571896 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -56.157 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: -133.200 (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: 258 Temperature: 1.250000 Total energy: -800.660888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.660888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.460888 (E_RNA) where: Base-Base interactions energy: -453.556 where: short stacking energy: -190.008 Base-Backbone interact. energy: 2.192 local terms energy: -216.096987 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -728.683571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.683571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.283571 (E_RNA) where: Base-Base interactions energy: -407.084 where: short stacking energy: -152.148 Base-Backbone interact. energy: -2.085 local terms energy: -188.114724 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: -131.400 (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: 258 Temperature: 1.350000 Total energy: -725.939811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.939811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.539811 (E_RNA) where: Base-Base interactions energy: -389.436 where: short stacking energy: -148.152 Base-Backbone interact. energy: -0.180 local terms energy: -204.924286 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1047.615398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.615398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.815398 (E_RNA) where: Base-Base interactions energy: -626.691 where: short stacking energy: -252.230 Base-Backbone interact. energy: -1.887 local terms energy: -282.237189 where: bonds (distance) C4'-P energy: -53.697 bonds (distance) P-C4' energy: -57.691 flat angles C4'-P-C4' energy: -63.864 flat angles P-C4'-P energy: -40.090 tors. eta vs tors. theta energy: -66.894 Dist. restrs. and SS energy: -136.800 (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: 259 Temperature: 0.950000 Total energy: -1001.589728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.589728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.789728 (E_RNA) where: Base-Base interactions energy: -599.509 where: short stacking energy: -249.224 Base-Backbone interact. energy: 0.412 local terms energy: -265.692977 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -60.299 flat angles P-C4'-P energy: -42.032 tors. eta vs tors. theta energy: -66.532 Dist. restrs. and SS energy: -136.800 (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: 259 Temperature: 1.000000 Total energy: -993.128778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.128778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.928778 (E_RNA) where: Base-Base interactions energy: -585.065 where: short stacking energy: -248.890 Base-Backbone interact. energy: 1.154 local terms energy: -276.017574 where: bonds (distance) C4'-P energy: -53.723 bonds (distance) P-C4' energy: -61.571 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -62.901 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -935.704467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.704467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.704468 (E_RNA) where: Base-Base interactions energy: -554.235 where: short stacking energy: -224.346 Base-Backbone interact. energy: -0.409 local terms energy: -246.059830 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -53.910 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -63.188 Dist. restrs. and SS energy: -135.000 (S_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: 259 Temperature: 1.100000 Total energy: -898.223965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.223965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.023965 (E_RNA) where: Base-Base interactions energy: -546.095 where: short stacking energy: -197.125 Base-Backbone interact. energy: -1.493 local terms energy: -217.435487 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -49.456 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -58.138 Dist. restrs. and SS energy: -133.200 (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: 259 Temperature: 1.150000 Total energy: -854.712281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.712281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.712281 (E_RNA) where: Base-Base interactions energy: -491.171 where: short stacking energy: -203.301 Base-Backbone interact. energy: -1.659 local terms energy: -226.882416 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -47.490 flat angles C4'-P-C4' energy: -45.763 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -789.156053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.156053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.756053 (E_RNA) where: Base-Base interactions energy: -451.472 where: short stacking energy: -182.013 Base-Backbone interact. energy: -1.461 local terms energy: -204.823783 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -751.755358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.755358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.555358 (E_RNA) where: Base-Base interactions energy: -435.768 where: short stacking energy: -156.365 Base-Backbone interact. energy: -1.425 local terms energy: -181.361480 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -36.553 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: -133.200 (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: 259 Temperature: 1.300000 Total energy: -736.447294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.447294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.447294 (E_RNA) where: Base-Base interactions energy: -412.505 where: short stacking energy: -163.541 Base-Backbone interact. energy: -1.095 local terms energy: -187.846749 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: -135.000 (S_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: 259 Temperature: 1.350000 Total energy: -713.870722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.870722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.470722 (E_RNA) where: Base-Base interactions energy: -408.421 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.841 local terms energy: -173.208262 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1006.065071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.065071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.065071 (E_RNA) where: Base-Base interactions energy: -593.055 where: short stacking energy: -232.360 Base-Backbone interact. energy: -0.915 local terms energy: -277.095071 where: bonds (distance) C4'-P energy: -61.614 bonds (distance) P-C4' energy: -55.987 flat angles C4'-P-C4' energy: -54.645 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -63.404 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1044.404533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.404533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.204533 (E_RNA) where: Base-Base interactions energy: -632.718 where: short stacking energy: -239.063 Base-Backbone interact. energy: -2.043 local terms energy: -276.443903 where: bonds (distance) C4'-P energy: -52.532 bonds (distance) P-C4' energy: -61.039 flat angles C4'-P-C4' energy: -58.055 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -69.139 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1002.795781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.795781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.795781 (E_RNA) where: Base-Base interactions energy: -594.076 where: short stacking energy: -235.487 Base-Backbone interact. energy: -0.943 local terms energy: -272.776739 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -64.210 flat angles P-C4'-P energy: -43.229 tors. eta vs tors. theta energy: -64.014 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -920.108316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.108316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.308316 (E_RNA) where: Base-Base interactions energy: -534.640 where: short stacking energy: -228.378 Base-Backbone interact. energy: 0.406 local terms energy: -249.074162 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -58.347 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -60.719 Dist. restrs. and SS energy: -136.800 (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: 260 Temperature: 1.100000 Total energy: -888.509353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.509353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.709353 (E_RNA) where: Base-Base interactions energy: -504.196 where: short stacking energy: -198.281 Base-Backbone interact. energy: -0.486 local terms energy: -247.027011 where: bonds (distance) C4'-P energy: -52.738 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -44.882 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: -136.800 (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: 260 Temperature: 1.150000 Total energy: -840.645102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.645102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.445102 (E_RNA) where: Base-Base interactions energy: -493.284 where: short stacking energy: -190.600 Base-Backbone interact. energy: -0.481 local terms energy: -213.679401 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -49.256 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: -133.200 (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: 260 Temperature: 1.200000 Total energy: -836.750380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.750380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.750380 (E_RNA) where: Base-Base interactions energy: -475.167 where: short stacking energy: -184.723 Base-Backbone interact. energy: -0.949 local terms energy: -225.633664 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -53.346 Dist. restrs. and SS energy: -135.000 (S_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: 260 Temperature: 1.250000 Total energy: -754.343956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.343956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.543956 (E_RNA) where: Base-Base interactions energy: -426.917 where: short stacking energy: -151.613 Base-Backbone interact. energy: 0.104 local terms energy: -190.730815 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: -136.800 (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: 260 Temperature: 1.300000 Total energy: -785.641747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.641747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.441747 (E_RNA) where: Base-Base interactions energy: -451.465 where: short stacking energy: -182.029 Base-Backbone interact. energy: 1.822 local terms energy: -202.797822 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: -133.200 (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: 260 Temperature: 1.350000 Total energy: -689.863921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.863921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.863921 (E_RNA) where: Base-Base interactions energy: -363.749 where: short stacking energy: -135.873 Base-Backbone interact. energy: -0.679 local terms energy: -199.436102 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -54.085 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1024.560060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.560060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.560060 (E_RNA) where: Base-Base interactions energy: -609.829 where: short stacking energy: -258.080 Base-Backbone interact. energy: 2.099 local terms energy: -281.829955 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -63.197 flat angles C4'-P-C4' energy: -55.026 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -77.541 Dist. restrs. and SS energy: -135.000 (S_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: 261 Temperature: 0.950000 Total energy: -992.801023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.801023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.401023 (E_RNA) where: Base-Base interactions energy: -590.567 where: short stacking energy: -228.159 Base-Backbone interact. energy: -0.926 local terms energy: -269.907497 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -61.602 Dist. restrs. and SS energy: -131.400 (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: 261 Temperature: 1.000000 Total energy: -1025.767773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.767773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.567773 (E_RNA) where: Base-Base interactions energy: -634.577 where: short stacking energy: -257.959 Base-Backbone interact. energy: -1.545 local terms energy: -256.445699 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -47.065 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -71.114 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -917.749372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.749372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.749372 (E_RNA) where: Base-Base interactions energy: -532.263 where: short stacking energy: -223.462 Base-Backbone interact. energy: -1.338 local terms energy: -249.147811 where: bonds (distance) C4'-P energy: -47.439 bonds (distance) P-C4' energy: -59.727 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -56.629 Dist. restrs. and SS energy: -135.000 (S_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: 261 Temperature: 1.100000 Total energy: -889.329964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.329964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.129964 (E_RNA) where: Base-Base interactions energy: -508.138 where: short stacking energy: -189.526 Base-Backbone interact. energy: 1.546 local terms energy: -249.537343 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -54.927 flat angles C4'-P-C4' energy: -64.453 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: -133.200 (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: 261 Temperature: 1.150000 Total energy: -899.846918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.846918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.446918 (E_RNA) where: Base-Base interactions energy: -532.334 where: short stacking energy: -212.297 Base-Backbone interact. energy: -0.856 local terms energy: -235.256994 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -62.015 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -829.407515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.407515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.207515 (E_RNA) where: Base-Base interactions energy: -476.320 where: short stacking energy: -181.531 Base-Backbone interact. energy: -0.799 local terms energy: -219.088951 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: -133.200 (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: 261 Temperature: 1.250000 Total energy: -768.696337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.696337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.696337 (E_RNA) where: Base-Base interactions energy: -428.061 where: short stacking energy: -156.808 Base-Backbone interact. energy: -2.928 local terms energy: -202.706506 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -49.622 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: -135.000 (S_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: 261 Temperature: 1.300000 Total energy: -783.674640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.674640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.074640 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -170.458 Base-Backbone interact. energy: 0.952 local terms energy: -212.843152 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -46.915 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: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -724.946195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.946195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.546195 (E_RNA) where: Base-Base interactions energy: -400.501 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.457 local terms energy: -192.588902 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1033.314685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.314685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.514685 (E_RNA) where: Base-Base interactions energy: -620.197 where: short stacking energy: -233.153 Base-Backbone interact. energy: -1.681 local terms energy: -274.637241 where: bonds (distance) C4'-P energy: -55.431 bonds (distance) P-C4' energy: -55.405 flat angles C4'-P-C4' energy: -58.375 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -66.000 Dist. restrs. and SS energy: -136.800 (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: 262 Temperature: 0.950000 Total energy: -1000.927682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.927682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.927682 (E_RNA) where: Base-Base interactions energy: -586.557 where: short stacking energy: -230.405 Base-Backbone interact. energy: 0.232 local terms energy: -279.602731 where: bonds (distance) C4'-P energy: -62.468 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -63.373 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -64.500 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1008.856761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.856761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.056761 (E_RNA) where: Base-Base interactions energy: -607.416 where: short stacking energy: -246.462 Base-Backbone interact. energy: -1.512 local terms energy: -263.128750 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -54.491 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -67.114 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -943.407508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.407508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.607508 (E_RNA) where: Base-Base interactions energy: -547.138 where: short stacking energy: -225.199 Base-Backbone interact. energy: -0.373 local terms energy: -259.096513 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -48.456 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -41.594 tors. eta vs tors. theta energy: -61.813 Dist. restrs. and SS energy: -136.800 (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: 262 Temperature: 1.100000 Total energy: -910.533506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.533506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.333506 (E_RNA) where: Base-Base interactions energy: -527.364 where: short stacking energy: -210.637 Base-Backbone interact. energy: -0.503 local terms energy: -249.466238 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -56.735 Dist. restrs. and SS energy: -133.200 (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: 262 Temperature: 1.150000 Total energy: -880.467100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.467100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.467100 (E_RNA) where: Base-Base interactions energy: -514.197 where: short stacking energy: -198.875 Base-Backbone interact. energy: 0.451 local terms energy: -231.721248 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -53.840 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -54.876 Dist. restrs. and SS energy: -135.000 (S_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: 262 Temperature: 1.200000 Total energy: -783.307536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.307536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.107536 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -163.984 Base-Backbone interact. energy: 0.059 local terms energy: -206.705484 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -54.023 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -795.461695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.461695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.061695 (E_RNA) where: Base-Base interactions energy: -454.386 where: short stacking energy: -179.784 Base-Backbone interact. energy: 2.412 local terms energy: -212.087799 where: bonds (distance) C4'-P energy: -57.684 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -47.894 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: -131.400 (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: 262 Temperature: 1.300000 Total energy: -766.668401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.668401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.468401 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -174.944 Base-Backbone interact. energy: -1.113 local terms energy: -206.047227 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -42.375 Dist. restrs. and SS energy: -133.200 (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: 262 Temperature: 1.350000 Total energy: -731.716876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.716876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.916876 (E_RNA) where: Base-Base interactions energy: -416.483 where: short stacking energy: -168.180 Base-Backbone interact. energy: -1.899 local terms energy: -176.534922 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1053.158540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.158540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.358540 (E_RNA) where: Base-Base interactions energy: -627.993 where: short stacking energy: -249.456 Base-Backbone interact. energy: -0.754 local terms energy: -287.611472 where: bonds (distance) C4'-P energy: -56.221 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -73.598 Dist. restrs. and SS energy: -136.800 (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: 263 Temperature: 0.950000 Total energy: -1017.288384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.288384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.288384 (E_RNA) where: Base-Base interactions energy: -597.102 where: short stacking energy: -248.406 Base-Backbone interact. energy: -2.806 local terms energy: -282.379674 where: bonds (distance) C4'-P energy: -55.194 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -59.911 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -72.394 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1014.738527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.738527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.938527 (E_RNA) where: Base-Base interactions energy: -615.188 where: short stacking energy: -227.761 Base-Backbone interact. energy: -1.189 local terms energy: -261.561203 where: bonds (distance) C4'-P energy: -57.774 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -62.137 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -951.877817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.877817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.677817 (E_RNA) where: Base-Base interactions energy: -557.710 where: short stacking energy: -231.684 Base-Backbone interact. energy: -0.633 local terms energy: -260.334190 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -60.709 flat angles C4'-P-C4' energy: -49.332 flat angles P-C4'-P energy: -38.907 tors. eta vs tors. theta energy: -64.263 Dist. restrs. and SS energy: -133.200 (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: 263 Temperature: 1.100000 Total energy: -913.387837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.387837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.587837 (E_RNA) where: Base-Base interactions energy: -527.138 where: short stacking energy: -217.987 Base-Backbone interact. energy: -0.518 local terms energy: -248.931859 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -62.324 Dist. restrs. and SS energy: -136.800 (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: 263 Temperature: 1.150000 Total energy: -879.340192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.340192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.940192 (E_RNA) where: Base-Base interactions energy: -498.350 where: short stacking energy: -200.129 Base-Backbone interact. energy: 1.627 local terms energy: -251.217696 where: bonds (distance) C4'-P energy: -62.011 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -54.736 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -828.178896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.178896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.378896 (E_RNA) where: Base-Base interactions energy: -469.288 where: short stacking energy: -171.246 Base-Backbone interact. energy: 0.798 local terms energy: -222.888576 where: bonds (distance) C4'-P energy: -51.343 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: -136.800 (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: 263 Temperature: 1.250000 Total energy: -771.720106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.720106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.920106 (E_RNA) where: Base-Base interactions energy: -414.610 where: short stacking energy: -173.614 Base-Backbone interact. energy: -0.792 local terms energy: -219.517991 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -773.335569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.335569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.135569 (E_RNA) where: Base-Base interactions energy: -452.322 where: short stacking energy: -173.598 Base-Backbone interact. energy: -0.609 local terms energy: -187.204636 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: -133.200 (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: 263 Temperature: 1.350000 Total energy: -717.997814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.997814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.997814 (E_RNA) where: Base-Base interactions energy: -407.437 where: short stacking energy: -170.320 Base-Backbone interact. energy: 0.045 local terms energy: -184.606434 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -40.898 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: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1039.511194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.511194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.511194 (E_RNA) where: Base-Base interactions energy: -630.100 where: short stacking energy: -239.996 Base-Backbone interact. energy: -1.064 local terms energy: -273.346815 where: bonds (distance) C4'-P energy: -54.410 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -66.791 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -985.775010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.775010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.975010 (E_RNA) where: Base-Base interactions energy: -594.100 where: short stacking energy: -218.832 Base-Backbone interact. energy: 0.469 local terms energy: -255.344430 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -53.370 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -57.515 Dist. restrs. and SS energy: -136.800 (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: 264 Temperature: 1.000000 Total energy: -995.649530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.649530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.849530 (E_RNA) where: Base-Base interactions energy: -604.426 where: short stacking energy: -224.207 Base-Backbone interact. energy: 0.799 local terms energy: -255.221832 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -54.890 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -70.140 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -915.189195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.189195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.989195 (E_RNA) where: Base-Base interactions energy: -528.467 where: short stacking energy: -218.835 Base-Backbone interact. energy: -1.123 local terms energy: -252.399512 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -50.611 flat angles C4'-P-C4' energy: -61.622 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: -133.200 (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: 264 Temperature: 1.100000 Total energy: -894.030279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.030279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.630279 (E_RNA) where: Base-Base interactions energy: -509.908 where: short stacking energy: -199.295 Base-Backbone interact. energy: 0.252 local terms energy: -252.973982 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: -131.400 (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: 264 Temperature: 1.150000 Total energy: -869.312644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.312644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.512644 (E_RNA) where: Base-Base interactions energy: -489.627 where: short stacking energy: -197.918 Base-Backbone interact. energy: -0.762 local terms energy: -242.123380 where: bonds (distance) C4'-P energy: -48.437 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -56.915 Dist. restrs. and SS energy: -136.800 (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: 264 Temperature: 1.200000 Total energy: -849.701051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.701051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.301051 (E_RNA) where: Base-Base interactions energy: -494.857 where: short stacking energy: -186.678 Base-Backbone interact. energy: 1.628 local terms energy: -225.072696 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: -131.400 (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: 264 Temperature: 1.250000 Total energy: -754.612094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.612094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.612094 (E_RNA) where: Base-Base interactions energy: -413.157 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.751 local terms energy: -205.703940 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -61.181 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -33.186 Dist. restrs. and SS energy: -135.000 (S_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: 264 Temperature: 1.300000 Total energy: -738.274012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.274012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.074012 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -143.687 Base-Backbone interact. energy: -1.179 local terms energy: -207.470853 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -52.837 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: -133.200 (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: 264 Temperature: 1.350000 Total energy: -730.880029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.880029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.480029 (E_RNA) where: Base-Base interactions energy: -402.197 where: short stacking energy: -169.200 Base-Backbone interact. energy: 0.052 local terms energy: -197.335108 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1037.817470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.817470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.017470 (E_RNA) where: Base-Base interactions energy: -614.662 where: short stacking energy: -227.901 Base-Backbone interact. energy: 0.469 local terms energy: -286.824522 where: bonds (distance) C4'-P energy: -57.167 bonds (distance) P-C4' energy: -56.738 flat angles C4'-P-C4' energy: -64.050 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -64.473 Dist. restrs. and SS energy: -136.800 (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: 265 Temperature: 0.950000 Total energy: -1019.080841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.080841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.280841 (E_RNA) where: Base-Base interactions energy: -605.350 where: short stacking energy: -251.584 Base-Backbone interact. energy: 2.656 local terms energy: -279.587442 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -60.947 flat angles P-C4'-P energy: -44.242 tors. eta vs tors. theta energy: -68.374 Dist. restrs. and SS energy: -136.800 (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: 265 Temperature: 1.000000 Total energy: -987.998871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.998871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.998871 (E_RNA) where: Base-Base interactions energy: -592.047 where: short stacking energy: -239.903 Base-Backbone interact. energy: -1.196 local terms energy: -259.755926 where: bonds (distance) C4'-P energy: -52.632 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -37.458 tors. eta vs tors. theta energy: -71.641 Dist. restrs. and SS energy: -135.000 (S_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: 265 Temperature: 1.050000 Total energy: -888.114124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.114124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.314124 (E_RNA) where: Base-Base interactions energy: -505.397 where: short stacking energy: -209.592 Base-Backbone interact. energy: 0.853 local terms energy: -246.770357 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -46.572 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: -136.800 (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: 265 Temperature: 1.100000 Total energy: -886.010218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.010218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.810218 (E_RNA) where: Base-Base interactions energy: -524.302 where: short stacking energy: -199.880 Base-Backbone interact. energy: 1.252 local terms energy: -229.760419 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -52.354 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -843.221056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.221056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.421056 (E_RNA) where: Base-Base interactions energy: -481.614 where: short stacking energy: -191.436 Base-Backbone interact. energy: -0.651 local terms energy: -224.156789 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -43.421 Dist. restrs. and SS energy: -136.800 (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: -806.665612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.665612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.865612 (E_RNA) where: Base-Base interactions energy: -451.972 where: short stacking energy: -185.115 Base-Backbone interact. energy: -1.393 local terms energy: -216.500252 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -52.197 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -765.077702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.077702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.877702 (E_RNA) where: Base-Base interactions energy: -425.811 where: short stacking energy: -186.391 Base-Backbone interact. energy: -1.078 local terms energy: -204.988459 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: -133.200 (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: 265 Temperature: 1.300000 Total energy: -752.510600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.510600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.510600 (E_RNA) where: Base-Base interactions energy: -414.145 where: short stacking energy: -164.267 Base-Backbone interact. energy: 0.636 local terms energy: -204.001624 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -755.328937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.328937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.528937 (E_RNA) where: Base-Base interactions energy: -423.760 where: short stacking energy: -191.105 Base-Backbone interact. energy: -0.925 local terms energy: -202.843991 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -42.571 tors. eta vs tors. theta energy: -42.151 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: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1041.201557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.201557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.201557 (E_RNA) where: Base-Base interactions energy: -623.388 where: short stacking energy: -243.121 Base-Backbone interact. energy: -1.179 local terms energy: -281.634388 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -62.757 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -66.738 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1038.869203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.869203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.069203 (E_RNA) where: Base-Base interactions energy: -628.595 where: short stacking energy: -242.272 Base-Backbone interact. energy: -0.700 local terms energy: -272.774841 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -64.727 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -69.142 Dist. restrs. and SS energy: -136.800 (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: 266 Temperature: 1.000000 Total energy: -997.203954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.203954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.403954 (E_RNA) where: Base-Base interactions energy: -600.164 where: short stacking energy: -236.467 Base-Backbone interact. energy: -1.006 local terms energy: -259.233135 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: -136.800 (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: 266 Temperature: 1.050000 Total energy: -882.553341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.553341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.753341 (E_RNA) where: Base-Base interactions energy: -504.373 where: short stacking energy: -195.205 Base-Backbone interact. energy: -0.299 local terms energy: -241.081327 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -59.522 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: -136.800 (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: 266 Temperature: 1.100000 Total energy: -908.284478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.284478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.484478 (E_RNA) where: Base-Base interactions energy: -543.022 where: short stacking energy: -217.300 Base-Backbone interact. energy: -0.587 local terms energy: -227.874939 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -57.243 Dist. restrs. and SS energy: -136.800 (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: 266 Temperature: 1.150000 Total energy: -828.278004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.278004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.278004 (E_RNA) where: Base-Base interactions energy: -476.779 where: short stacking energy: -182.529 Base-Backbone interact. energy: -1.446 local terms energy: -215.053659 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -825.069960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.069960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.269960 (E_RNA) where: Base-Base interactions energy: -475.539 where: short stacking energy: -190.648 Base-Backbone interact. energy: -0.180 local terms energy: -212.551680 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -45.222 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -763.466757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.466757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.666757 (E_RNA) where: Base-Base interactions energy: -414.573 where: short stacking energy: -171.752 Base-Backbone interact. energy: -0.631 local terms energy: -211.462741 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: -136.800 (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: 266 Temperature: 1.300000 Total energy: -749.416708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.416708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.216708 (E_RNA) where: Base-Base interactions energy: -411.762 where: short stacking energy: -163.628 Base-Backbone interact. energy: 0.287 local terms energy: -204.741607 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -52.533 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: -133.200 (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: 266 Temperature: 1.350000 Total energy: -718.552590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.552590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.352590 (E_RNA) where: Base-Base interactions energy: -399.014 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.068 local terms energy: -186.270202 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1055.065252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.065252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.265252 (E_RNA) where: Base-Base interactions energy: -656.217 where: short stacking energy: -254.037 Base-Backbone interact. energy: -0.313 local terms energy: -261.735737 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -58.437 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -64.990 Dist. restrs. and SS energy: -136.800 (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: 267 Temperature: 0.950000 Total energy: -1060.672643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.672643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.672643 (E_RNA) where: Base-Base interactions energy: -653.572 where: short stacking energy: -251.895 Base-Backbone interact. energy: -1.030 local terms energy: -271.070553 where: bonds (distance) C4'-P energy: -51.818 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -60.997 flat angles P-C4'-P energy: -47.604 tors. eta vs tors. theta energy: -59.823 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -936.046580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.046580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.046580 (E_RNA) where: Base-Base interactions energy: -562.779 where: short stacking energy: -216.783 Base-Backbone interact. energy: -0.173 local terms energy: -238.094739 where: bonds (distance) C4'-P energy: -59.751 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -61.829 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -907.434463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.434463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.434463 (E_RNA) where: Base-Base interactions energy: -537.548 where: short stacking energy: -215.731 Base-Backbone interact. energy: 0.879 local terms energy: -235.765431 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -57.586 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -54.745 Dist. restrs. and SS energy: -135.000 (S_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: -869.674962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.674962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.674962 (E_RNA) where: Base-Base interactions energy: -502.588 where: short stacking energy: -188.850 Base-Backbone interact. energy: -0.743 local terms energy: -231.343868 where: bonds (distance) C4'-P energy: -51.182 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -52.729 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: -135.000 (S_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: 267 Temperature: 1.150000 Total energy: -874.393567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.393567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.193567 (E_RNA) where: Base-Base interactions energy: -489.796 where: short stacking energy: -177.048 Base-Backbone interact. energy: 1.523 local terms energy: -252.920475 where: bonds (distance) C4'-P energy: -57.601 bonds (distance) P-C4' energy: -60.477 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: -133.200 (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: 267 Temperature: 1.200000 Total energy: -819.629252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.629252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.029252 (E_RNA) where: Base-Base interactions energy: -487.890 where: short stacking energy: -192.174 Base-Backbone interact. energy: 4.413 local terms energy: -206.551421 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -53.274 flat angles C4'-P-C4' energy: -54.972 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -768.077682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.077682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.877682 (E_RNA) where: Base-Base interactions energy: -430.426 where: short stacking energy: -176.348 Base-Backbone interact. energy: -0.247 local terms energy: -204.203975 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -54.397 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: -133.200 (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: 267 Temperature: 1.300000 Total energy: -788.202176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.202176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.202176 (E_RNA) where: Base-Base interactions energy: -451.028 where: short stacking energy: -173.679 Base-Backbone interact. energy: -1.498 local terms energy: -200.676210 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: -135.000 (S_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: 267 Temperature: 1.350000 Total energy: -698.812266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.812266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.012266 (E_RNA) where: Base-Base interactions energy: -394.938 where: short stacking energy: -143.171 Base-Backbone interact. energy: 4.311 local terms energy: -180.384788 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -37.189 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -32.558 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: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1065.019624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.019624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.019624 (E_RNA) where: Base-Base interactions energy: -648.188 where: short stacking energy: -266.286 Base-Backbone interact. energy: -0.774 local terms energy: -281.057552 where: bonds (distance) C4'-P energy: -56.670 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -65.592 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -74.343 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1065.816639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.816639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.016639 (E_RNA) where: Base-Base interactions energy: -669.888 where: short stacking energy: -246.661 Base-Backbone interact. energy: 1.983 local terms energy: -261.111647 where: bonds (distance) C4'-P energy: -49.979 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -55.189 flat angles P-C4'-P energy: -40.992 tors. eta vs tors. theta energy: -60.995 Dist. restrs. and SS energy: -136.800 (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: 268 Temperature: 1.000000 Total energy: -960.074565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.074565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.074565 (E_RNA) where: Base-Base interactions energy: -572.071 where: short stacking energy: -221.917 Base-Backbone interact. energy: -0.439 local terms energy: -252.564116 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -61.426 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -886.031638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.031638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.031638 (E_RNA) where: Base-Base interactions energy: -512.046 where: short stacking energy: -207.753 Base-Backbone interact. energy: -1.007 local terms energy: -237.978931 where: bonds (distance) C4'-P energy: -53.023 bonds (distance) P-C4' energy: -50.387 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -45.849 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -871.575295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.575295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.375295 (E_RNA) where: Base-Base interactions energy: -511.591 where: short stacking energy: -197.953 Base-Backbone interact. energy: -1.110 local terms energy: -225.674531 where: bonds (distance) C4'-P energy: -41.568 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -36.993 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: -133.200 (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: 268 Temperature: 1.150000 Total energy: -842.375925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.375925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.175925 (E_RNA) where: Base-Base interactions energy: -492.817 where: short stacking energy: -206.037 Base-Backbone interact. energy: 1.722 local terms energy: -218.080767 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -54.734 Dist. restrs. and SS energy: -133.200 (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: 268 Temperature: 1.200000 Total energy: -769.433317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.433317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.833317 (E_RNA) where: Base-Base interactions energy: -436.271 where: short stacking energy: -193.790 Base-Backbone interact. energy: 1.501 local terms energy: -205.063865 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: -129.600 (S_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: 268 Temperature: 1.250000 Total energy: -797.917378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.917378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.517378 (E_RNA) where: Base-Base interactions energy: -455.439 where: short stacking energy: -167.196 Base-Backbone interact. energy: 3.167 local terms energy: -214.245189 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -745.940164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.940164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.140164 (E_RNA) where: Base-Base interactions energy: -402.486 where: short stacking energy: -165.218 Base-Backbone interact. energy: -0.647 local terms energy: -206.006768 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: -136.800 (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: 268 Temperature: 1.350000 Total energy: -725.692924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.692924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.892924 (E_RNA) where: Base-Base interactions energy: -409.234 where: short stacking energy: -145.713 Base-Backbone interact. energy: 1.654 local terms energy: -190.312284 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -20.568 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1055.064745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.064745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.864745 (E_RNA) where: Base-Base interactions energy: -635.068 where: short stacking energy: -252.925 Base-Backbone interact. energy: -1.760 local terms energy: -285.036200 where: bonds (distance) C4'-P energy: -58.344 bonds (distance) P-C4' energy: -57.198 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -48.132 tors. eta vs tors. theta energy: -70.151 Dist. restrs. and SS energy: -133.200 (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: 269 Temperature: 0.950000 Total energy: -1034.217103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.217103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.017103 (E_RNA) where: Base-Base interactions energy: -634.481 where: short stacking energy: -253.698 Base-Backbone interact. energy: 0.383 local terms energy: -266.919238 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -59.124 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -65.942 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -953.638991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.638991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.838991 (E_RNA) where: Base-Base interactions energy: -561.620 where: short stacking energy: -222.334 Base-Backbone interact. energy: -0.600 local terms energy: -254.618024 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -54.831 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -60.434 Dist. restrs. and SS energy: -136.800 (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: 269 Temperature: 1.050000 Total energy: -893.432176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.432176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.632176 (E_RNA) where: Base-Base interactions energy: -490.281 where: short stacking energy: -197.220 Base-Backbone interact. energy: -0.971 local terms energy: -265.380589 where: bonds (distance) C4'-P energy: -55.373 bonds (distance) P-C4' energy: -59.995 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: -136.800 (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: 269 Temperature: 1.100000 Total energy: -883.129249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.129249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.329249 (E_RNA) where: Base-Base interactions energy: -527.011 where: short stacking energy: -207.297 Base-Backbone interact. energy: -1.700 local terms energy: -217.618631 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: -136.800 (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: 269 Temperature: 1.150000 Total energy: -792.888672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.888672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.688672 (E_RNA) where: Base-Base interactions energy: -449.574 where: short stacking energy: -183.653 Base-Backbone interact. energy: 1.064 local terms energy: -211.178820 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -50.605 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: -133.200 (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: 269 Temperature: 1.200000 Total energy: -783.646125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.646125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.446125 (E_RNA) where: Base-Base interactions energy: -449.846 where: short stacking energy: -181.074 Base-Backbone interact. energy: 1.843 local terms energy: -202.442885 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: -133.200 (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: 269 Temperature: 1.250000 Total energy: -781.435408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.435408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.435408 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -179.328 Base-Backbone interact. energy: -0.623 local terms energy: -214.349513 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: -135.000 (S_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: 269 Temperature: 1.300000 Total energy: -732.777647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.777647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.977647 (E_RNA) where: Base-Base interactions energy: -397.599 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.953 local terms energy: -197.425341 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: -136.800 (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: 269 Temperature: 1.350000 Total energy: -707.660488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.660488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.660488 (E_RNA) where: Base-Base interactions energy: -396.953 where: short stacking energy: -148.342 Base-Backbone interact. energy: 2.625 local terms energy: -187.331623 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -35.346 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: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1057.341750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.341750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.141750 (E_RNA) where: Base-Base interactions energy: -641.986 where: short stacking energy: -260.690 Base-Backbone interact. energy: -0.321 local terms energy: -281.834857 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -60.869 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -72.204 Dist. restrs. and SS energy: -133.200 (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: 270 Temperature: 0.950000 Total energy: -1030.053366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.053366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.053366 (E_RNA) where: Base-Base interactions energy: -621.635 where: short stacking energy: -238.339 Base-Backbone interact. energy: -1.182 local terms energy: -272.236435 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -55.293 flat angles C4'-P-C4' energy: -59.604 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -61.549 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -971.123529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.123529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.323529 (E_RNA) where: Base-Base interactions energy: -576.253 where: short stacking energy: -240.227 Base-Backbone interact. energy: 0.229 local terms energy: -258.298675 where: bonds (distance) C4'-P energy: -57.238 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -65.157 Dist. restrs. and SS energy: -136.800 (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: 270 Temperature: 1.050000 Total energy: -891.078929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.078929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.478930 (E_RNA) where: Base-Base interactions energy: -507.682 where: short stacking energy: -199.927 Base-Backbone interact. energy: -3.206 local terms energy: -250.590321 where: bonds (distance) C4'-P energy: -47.556 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -869.269557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.269557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.869557 (E_RNA) where: Base-Base interactions energy: -484.213 where: short stacking energy: -203.909 Base-Backbone interact. energy: 0.230 local terms energy: -253.886439 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -51.378 flat angles P-C4'-P energy: -41.356 tors. eta vs tors. theta energy: -54.992 Dist. restrs. and SS energy: -131.400 (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: 270 Temperature: 1.150000 Total energy: -778.728913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.728913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.728913 (E_RNA) where: Base-Base interactions energy: -431.840 where: short stacking energy: -185.763 Base-Backbone interact. energy: -0.420 local terms energy: -211.468950 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -818.368151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.368151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.568151 (E_RNA) where: Base-Base interactions energy: -451.707 where: short stacking energy: -171.866 Base-Backbone interact. energy: -2.276 local terms energy: -227.584930 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -59.639 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: -136.800 (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: 270 Temperature: 1.250000 Total energy: -785.429929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.429929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.629929 (E_RNA) where: Base-Base interactions energy: -439.962 where: short stacking energy: -167.240 Base-Backbone interact. energy: 2.531 local terms energy: -211.198970 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: -136.800 (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: 270 Temperature: 1.300000 Total energy: -734.500895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.500895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.900895 (E_RNA) where: Base-Base interactions energy: -402.112 where: short stacking energy: -158.425 Base-Backbone interact. energy: 2.854 local terms energy: -205.642256 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -33.171 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: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -742.593250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.593250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.993250 (E_RNA) where: Base-Base interactions energy: -405.049 where: short stacking energy: -151.879 Base-Backbone interact. energy: -2.230 local terms energy: -205.714379 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1063.920738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.920738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.920738 (E_RNA) where: Base-Base interactions energy: -655.154 where: short stacking energy: -255.824 Base-Backbone interact. energy: -0.840 local terms energy: -272.927124 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -56.438 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -72.361 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1008.644095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.644095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.644095 (E_RNA) where: Base-Base interactions energy: -609.710 where: short stacking energy: -250.660 Base-Backbone interact. energy: -0.616 local terms energy: -263.318709 where: bonds (distance) C4'-P energy: -46.546 bonds (distance) P-C4' energy: -56.252 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -71.235 Dist. restrs. and SS energy: -135.000 (S_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: 271 Temperature: 1.000000 Total energy: -974.358819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.358819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.558819 (E_RNA) where: Base-Base interactions energy: -568.507 where: short stacking energy: -230.446 Base-Backbone interact. energy: -0.960 local terms energy: -268.091658 where: bonds (distance) C4'-P energy: -55.194 bonds (distance) P-C4' energy: -61.146 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -60.776 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -890.365296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.365296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.565296 (E_RNA) where: Base-Base interactions energy: -508.638 where: short stacking energy: -217.571 Base-Backbone interact. energy: 0.190 local terms energy: -245.117147 where: bonds (distance) C4'-P energy: -50.165 bonds (distance) P-C4' energy: -61.073 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -54.760 Dist. restrs. and SS energy: -136.800 (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: 271 Temperature: 1.100000 Total energy: -851.842809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.842809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.642809 (E_RNA) where: Base-Base interactions energy: -488.428 where: short stacking energy: -196.891 Base-Backbone interact. energy: -0.462 local terms energy: -229.752506 where: bonds (distance) C4'-P energy: -50.787 bonds (distance) P-C4' energy: -57.976 flat angles C4'-P-C4' energy: -45.117 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -874.177837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.177837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.177837 (E_RNA) where: Base-Base interactions energy: -512.423 where: short stacking energy: -193.474 Base-Backbone interact. energy: -0.764 local terms energy: -225.991356 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -776.207589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.207589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.407589 (E_RNA) where: Base-Base interactions energy: -432.362 where: short stacking energy: -184.186 Base-Backbone interact. energy: -0.465 local terms energy: -206.580182 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: -136.800 (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: 271 Temperature: 1.250000 Total energy: -773.798031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.798031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.598031 (E_RNA) where: Base-Base interactions energy: -436.063 where: short stacking energy: -171.862 Base-Backbone interact. energy: -2.460 local terms energy: -202.075392 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: -133.200 (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: 271 Temperature: 1.300000 Total energy: -729.510221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.510221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.310221 (E_RNA) where: Base-Base interactions energy: -420.033 where: short stacking energy: -158.817 Base-Backbone interact. energy: 2.340 local terms energy: -178.616740 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -737.710484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.710484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.910484 (E_RNA) where: Base-Base interactions energy: -388.147 where: short stacking energy: -158.535 Base-Backbone interact. energy: -1.265 local terms energy: -220.497955 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -56.414 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: -127.800 (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: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1059.753301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.753301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.753301 (E_RNA) where: Base-Base interactions energy: -665.696 where: short stacking energy: -254.979 Base-Backbone interact. energy: 0.210 local terms energy: -259.267493 where: bonds (distance) C4'-P energy: -45.300 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -41.172 tors. eta vs tors. theta energy: -67.070 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1015.403286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.403286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.603286 (E_RNA) where: Base-Base interactions energy: -615.970 where: short stacking energy: -243.793 Base-Backbone interact. energy: -0.891 local terms energy: -261.742972 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -59.822 flat angles P-C4'-P energy: -39.342 tors. eta vs tors. theta energy: -59.291 Dist. restrs. and SS energy: -136.800 (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: 272 Temperature: 1.000000 Total energy: -968.290950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.290950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.490950 (E_RNA) where: Base-Base interactions energy: -560.607 where: short stacking energy: -226.445 Base-Backbone interact. energy: -1.055 local terms energy: -269.828674 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -59.451 flat angles P-C4'-P energy: -47.649 tors. eta vs tors. theta energy: -59.856 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -893.352224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.352224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.552224 (E_RNA) where: Base-Base interactions energy: -498.276 where: short stacking energy: -210.038 Base-Backbone interact. energy: 1.912 local terms energy: -260.189146 where: bonds (distance) C4'-P energy: -53.692 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -45.799 tors. eta vs tors. theta energy: -56.621 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -931.456308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.456308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.256308 (E_RNA) where: Base-Base interactions energy: -546.565 where: short stacking energy: -233.816 Base-Backbone interact. energy: -0.155 local terms energy: -251.536639 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -57.467 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -59.969 Dist. restrs. and SS energy: -133.200 (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: 272 Temperature: 1.150000 Total energy: -831.960674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.960674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.760674 (E_RNA) where: Base-Base interactions energy: -478.183 where: short stacking energy: -172.039 Base-Backbone interact. energy: -0.396 local terms energy: -220.181435 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -51.894 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: -133.200 (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: 272 Temperature: 1.200000 Total energy: -813.264615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.264615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.064615 (E_RNA) where: Base-Base interactions energy: -450.761 where: short stacking energy: -183.602 Base-Backbone interact. energy: 0.168 local terms energy: -229.471138 where: bonds (distance) C4'-P energy: -54.402 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: -133.200 (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: 272 Temperature: 1.250000 Total energy: -809.224262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.224262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.024262 (E_RNA) where: Base-Base interactions energy: -466.164 where: short stacking energy: -173.995 Base-Backbone interact. energy: -0.719 local terms energy: -209.140969 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -57.834 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: -133.200 (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: 272 Temperature: 1.300000 Total energy: -754.768060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.768060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.768060 (E_RNA) where: Base-Base interactions energy: -410.127 where: short stacking energy: -153.734 Base-Backbone interact. energy: -1.019 local terms energy: -208.621648 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: -135.000 (S_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: 272 Temperature: 1.350000 Total energy: -707.265307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.265307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.265307 (E_RNA) where: Base-Base interactions energy: -403.375 where: short stacking energy: -173.378 Base-Backbone interact. energy: -0.174 local terms energy: -168.715845 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -35.549 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1044.370354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.370354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.370354 (E_RNA) where: Base-Base interactions energy: -624.761 where: short stacking energy: -253.553 Base-Backbone interact. energy: -1.256 local terms energy: -283.353153 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -57.746 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -69.055 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -999.157553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.157553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.357553 (E_RNA) where: Base-Base interactions energy: -599.683 where: short stacking energy: -236.052 Base-Backbone interact. energy: -2.186 local terms energy: -260.489231 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -62.912 Dist. restrs. and SS energy: -136.800 (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: 273 Temperature: 1.000000 Total energy: -1020.311790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.311790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.111790 (E_RNA) where: Base-Base interactions energy: -612.950 where: short stacking energy: -246.886 Base-Backbone interact. energy: 0.334 local terms energy: -274.495406 where: bonds (distance) C4'-P energy: -53.568 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -43.413 tors. eta vs tors. theta energy: -66.419 Dist. restrs. and SS energy: -133.200 (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: 273 Temperature: 1.050000 Total energy: -964.454671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.454671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.454671 (E_RNA) where: Base-Base interactions energy: -565.912 where: short stacking energy: -220.956 Base-Backbone interact. energy: -1.332 local terms energy: -262.211027 where: bonds (distance) C4'-P energy: -56.660 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -64.479 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -899.533742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.533742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.733742 (E_RNA) where: Base-Base interactions energy: -523.298 where: short stacking energy: -202.347 Base-Backbone interact. energy: -0.428 local terms energy: -239.007719 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -55.530 flat angles C4'-P-C4' energy: -55.416 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -54.025 Dist. restrs. and SS energy: -136.800 (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: 273 Temperature: 1.150000 Total energy: -843.859504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.859504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.059504 (E_RNA) where: Base-Base interactions energy: -475.625 where: short stacking energy: -195.907 Base-Backbone interact. energy: -0.743 local terms energy: -239.692210 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -53.663 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -48.804 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: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -792.360631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.360631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.160631 (E_RNA) where: Base-Base interactions energy: -466.952 where: short stacking energy: -186.169 Base-Backbone interact. energy: 6.303 local terms energy: -198.511145 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -749.665980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.665980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.865980 (E_RNA) where: Base-Base interactions energy: -382.937 where: short stacking energy: -151.157 Base-Backbone interact. energy: -0.786 local terms energy: -229.142188 where: bonds (distance) C4'-P energy: -61.575 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: -136.800 (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: 273 Temperature: 1.300000 Total energy: -769.795904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.795904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.995904 (E_RNA) where: Base-Base interactions energy: -441.399 where: short stacking energy: -168.278 Base-Backbone interact. energy: -1.658 local terms energy: -189.938715 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: -136.800 (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: 273 Temperature: 1.350000 Total energy: -710.061848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.061848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.261848 (E_RNA) where: Base-Base interactions energy: -380.167 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.904 local terms energy: -192.191291 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -51.120 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1050.323805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.323805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.323805 (E_RNA) where: Base-Base interactions energy: -631.915 where: short stacking energy: -251.068 Base-Backbone interact. energy: -1.544 local terms energy: -281.865505 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -56.130 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -70.594 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -996.201576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.201576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.801576 (E_RNA) where: Base-Base interactions energy: -602.455 where: short stacking energy: -236.826 Base-Backbone interact. energy: -0.537 local terms energy: -261.809262 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -51.385 flat angles C4'-P-C4' energy: -60.517 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -63.762 Dist. restrs. and SS energy: -131.400 (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: 274 Temperature: 1.000000 Total energy: -1015.126998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.126998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.126998 (E_RNA) where: Base-Base interactions energy: -612.568 where: short stacking energy: -249.901 Base-Backbone interact. energy: -0.820 local terms energy: -266.739805 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -64.919 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -70.653 Dist. restrs. and SS energy: -135.000 (S_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: 274 Temperature: 1.050000 Total energy: -950.886878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.886878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.486878 (E_RNA) where: Base-Base interactions energy: -549.287 where: short stacking energy: -228.208 Base-Backbone interact. energy: -1.442 local terms energy: -268.756967 where: bonds (distance) C4'-P energy: -53.295 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -59.992 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -70.345 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -932.157229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.157229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.157229 (E_RNA) where: Base-Base interactions energy: -534.506 where: short stacking energy: -224.589 Base-Backbone interact. energy: 5.351 local terms energy: -268.002320 where: bonds (distance) C4'-P energy: -55.089 bonds (distance) P-C4' energy: -55.912 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -65.287 Dist. restrs. and SS energy: -135.000 (S_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: -833.844062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.844062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.044062 (E_RNA) where: Base-Base interactions energy: -477.091 where: short stacking energy: -197.523 Base-Backbone interact. energy: -0.493 local terms energy: -219.460801 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -48.994 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: -136.800 (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: 274 Temperature: 1.200000 Total energy: -786.737908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.737908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.937908 (E_RNA) where: Base-Base interactions energy: -426.137 where: short stacking energy: -157.708 Base-Backbone interact. energy: -1.327 local terms energy: -222.473259 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -44.943 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -771.779152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.779152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.379152 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -179.030 Base-Backbone interact. energy: -2.115 local terms energy: -215.080536 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -777.869785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.869785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.869785 (E_RNA) where: Base-Base interactions energy: -444.386 where: short stacking energy: -186.217 Base-Backbone interact. energy: -0.725 local terms energy: -197.758890 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -44.800 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: -135.000 (S_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: 274 Temperature: 1.350000 Total energy: -731.394534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.394534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.994534 (E_RNA) where: Base-Base interactions energy: -404.292 where: short stacking energy: -177.886 Base-Backbone interact. energy: -0.372 local terms energy: -195.330806 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -47.159 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1062.255766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.255766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.055766 (E_RNA) where: Base-Base interactions energy: -639.967 where: short stacking energy: -253.627 Base-Backbone interact. energy: -0.925 local terms energy: -288.163478 where: bonds (distance) C4'-P energy: -58.462 bonds (distance) P-C4' energy: -55.033 flat angles C4'-P-C4' energy: -69.578 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -65.634 Dist. restrs. and SS energy: -133.200 (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: 275 Temperature: 0.950000 Total energy: -1026.971416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.971416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.171416 (E_RNA) where: Base-Base interactions energy: -617.787 where: short stacking energy: -238.753 Base-Backbone interact. energy: -1.936 local terms energy: -270.448243 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -62.929 flat angles P-C4'-P energy: -37.478 tors. eta vs tors. theta energy: -67.768 Dist. restrs. and SS energy: -136.800 (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: 275 Temperature: 1.000000 Total energy: -977.500594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.500594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.700594 (E_RNA) where: Base-Base interactions energy: -578.589 where: short stacking energy: -232.364 Base-Backbone interact. energy: 0.996 local terms energy: -263.107307 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -63.780 Dist. restrs. and SS energy: -136.800 (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: 275 Temperature: 1.050000 Total energy: -945.027387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.027387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.027387 (E_RNA) where: Base-Base interactions energy: -563.903 where: short stacking energy: -225.633 Base-Backbone interact. energy: 1.048 local terms energy: -247.172329 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -58.180 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -58.111 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -903.167180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.167180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.367180 (E_RNA) where: Base-Base interactions energy: -528.504 where: short stacking energy: -223.842 Base-Backbone interact. energy: 1.823 local terms energy: -239.686119 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -59.978 Dist. restrs. and SS energy: -136.800 (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: 275 Temperature: 1.150000 Total energy: -819.496335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.496335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.296335 (E_RNA) where: Base-Base interactions energy: -497.555 where: short stacking energy: -203.641 Base-Backbone interact. energy: 2.016 local terms energy: -190.756638 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: -133.200 (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: 275 Temperature: 1.200000 Total energy: -808.972314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.972314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.772314 (E_RNA) where: Base-Base interactions energy: -452.925 where: short stacking energy: -175.659 Base-Backbone interact. energy: -1.056 local terms energy: -221.791464 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: -133.200 (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: 275 Temperature: 1.250000 Total energy: -795.693157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.693157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.293157 (E_RNA) where: Base-Base interactions energy: -465.451 where: short stacking energy: -187.425 Base-Backbone interact. energy: 1.247 local terms energy: -200.089105 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -769.202968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.202968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.402968 (E_RNA) where: Base-Base interactions energy: -420.067 where: short stacking energy: -164.390 Base-Backbone interact. energy: 0.967 local terms energy: -222.302542 where: bonds (distance) C4'-P energy: -54.628 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: -127.800 (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: 275 Temperature: 1.350000 Total energy: -696.200296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.200296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.600296 (E_RNA) where: Base-Base interactions energy: -377.962 where: short stacking energy: -152.366 Base-Backbone interact. energy: -1.097 local terms energy: -187.541188 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1048.133876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.133876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.133876 (E_RNA) where: Base-Base interactions energy: -629.374 where: short stacking energy: -245.086 Base-Backbone interact. energy: -0.047 local terms energy: -283.713228 where: bonds (distance) C4'-P energy: -58.443 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -41.484 tors. eta vs tors. theta energy: -76.507 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1019.564031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.564031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.564032 (E_RNA) where: Base-Base interactions energy: -602.059 where: short stacking energy: -231.425 Base-Backbone interact. energy: -1.598 local terms energy: -280.907193 where: bonds (distance) C4'-P energy: -62.567 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -61.459 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -65.027 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -983.247666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.247666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.247666 (E_RNA) where: Base-Base interactions energy: -586.044 where: short stacking energy: -232.758 Base-Backbone interact. energy: -1.414 local terms energy: -260.790120 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -66.314 Dist. restrs. and SS energy: -135.000 (S_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: 276 Temperature: 1.050000 Total energy: -932.740429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.740429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.940429 (E_RNA) where: Base-Base interactions energy: -542.558 where: short stacking energy: -216.554 Base-Backbone interact. energy: -0.307 local terms energy: -253.075403 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -60.628 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -58.620 Dist. restrs. and SS energy: -136.800 (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: 276 Temperature: 1.100000 Total energy: -910.388591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.388591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.588591 (E_RNA) where: Base-Base interactions energy: -529.950 where: short stacking energy: -231.074 Base-Backbone interact. energy: 0.960 local terms energy: -244.597734 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -61.888 Dist. restrs. and SS energy: -136.800 (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: 276 Temperature: 1.150000 Total energy: -805.613789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.613789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.613789 (E_RNA) where: Base-Base interactions energy: -436.099 where: short stacking energy: -172.019 Base-Backbone interact. energy: -0.152 local terms energy: -234.363311 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -801.859217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.859217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.459217 (E_RNA) where: Base-Base interactions energy: -454.535 where: short stacking energy: -189.220 Base-Backbone interact. energy: 0.585 local terms energy: -216.508624 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: -131.400 (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: 276 Temperature: 1.250000 Total energy: -790.258212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.258212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.258212 (E_RNA) where: Base-Base interactions energy: -452.182 where: short stacking energy: -184.485 Base-Backbone interact. energy: 1.380 local terms energy: -204.455918 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: -135.000 (S_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: 276 Temperature: 1.300000 Total energy: -755.540362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.540362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.940362 (E_RNA) where: Base-Base interactions energy: -410.593 where: short stacking energy: -151.647 Base-Backbone interact. energy: 0.277 local terms energy: -215.624596 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: -129.600 (S_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: 276 Temperature: 1.350000 Total energy: -714.458920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.458920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.658920 (E_RNA) where: Base-Base interactions energy: -401.693 where: short stacking energy: -153.450 Base-Backbone interact. energy: 5.273 local terms energy: -190.238740 where: bonds (distance) C4'-P energy: -43.134 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -30.101 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: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1054.601579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.601579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.601579 (E_RNA) where: Base-Base interactions energy: -628.905 where: short stacking energy: -248.941 Base-Backbone interact. energy: -4.385 local terms energy: -286.311722 where: bonds (distance) C4'-P energy: -61.097 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -43.867 tors. eta vs tors. theta energy: -70.807 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1023.983571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.983571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.783571 (E_RNA) where: Base-Base interactions energy: -616.390 where: short stacking energy: -230.751 Base-Backbone interact. energy: -1.320 local terms energy: -273.073619 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -61.780 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -63.302 Dist. restrs. and SS energy: -133.200 (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: 277 Temperature: 1.000000 Total energy: -1006.302861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.302861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.302861 (E_RNA) where: Base-Base interactions energy: -600.170 where: short stacking energy: -229.689 Base-Backbone interact. energy: -2.313 local terms energy: -268.819801 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -56.584 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -44.866 tors. eta vs tors. theta energy: -66.039 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -906.569696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.569696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.369696 (E_RNA) where: Base-Base interactions energy: -540.742 where: short stacking energy: -211.714 Base-Backbone interact. energy: -0.591 local terms energy: -232.036605 where: bonds (distance) C4'-P energy: -35.846 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -60.981 Dist. restrs. and SS energy: -133.200 (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: 277 Temperature: 1.100000 Total energy: -905.462280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.462280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.462280 (E_RNA) where: Base-Base interactions energy: -537.601 where: short stacking energy: -212.140 Base-Backbone interact. energy: 3.381 local terms energy: -236.242302 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -52.955 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -62.797 Dist. restrs. and SS energy: -135.000 (S_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: -852.676815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.676815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.676815 (E_RNA) where: Base-Base interactions energy: -475.755 where: short stacking energy: -201.124 Base-Backbone interact. energy: -1.498 local terms energy: -240.423730 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -57.235 flat angles C4'-P-C4' energy: -56.907 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -53.781 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -792.804141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.804141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.404141 (E_RNA) where: Base-Base interactions energy: -444.126 where: short stacking energy: -179.337 Base-Backbone interact. energy: 0.125 local terms energy: -217.403398 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -778.677759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.677759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.277759 (E_RNA) where: Base-Base interactions energy: -436.808 where: short stacking energy: -182.355 Base-Backbone interact. energy: 1.607 local terms energy: -212.076564 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: -131.400 (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: 277 Temperature: 1.300000 Total energy: -767.948515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.948515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.948515 (E_RNA) where: Base-Base interactions energy: -429.625 where: short stacking energy: -171.503 Base-Backbone interact. energy: 2.642 local terms energy: -205.966028 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: -135.000 (S_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: 277 Temperature: 1.350000 Total energy: -738.142836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.142836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.342836 (E_RNA) where: Base-Base interactions energy: -400.801 where: short stacking energy: -160.391 Base-Backbone interact. energy: -0.019 local terms energy: -200.522237 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1044.149253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.149253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.349253 (E_RNA) where: Base-Base interactions energy: -633.004 where: short stacking energy: -250.944 Base-Backbone interact. energy: 1.379 local terms energy: -275.724406 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -58.926 flat angles P-C4'-P energy: -41.220 tors. eta vs tors. theta energy: -71.973 Dist. restrs. and SS energy: -136.800 (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: 278 Temperature: 0.950000 Total energy: -1029.347375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.347375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.547375 (E_RNA) where: Base-Base interactions energy: -626.113 where: short stacking energy: -231.220 Base-Backbone interact. energy: -1.285 local terms energy: -265.149220 where: bonds (distance) C4'-P energy: -50.901 bonds (distance) P-C4' energy: -53.611 flat angles C4'-P-C4' energy: -61.019 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -59.174 Dist. restrs. and SS energy: -136.800 (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: 278 Temperature: 1.000000 Total energy: -979.927441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.927441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.927441 (E_RNA) where: Base-Base interactions energy: -579.701 where: short stacking energy: -232.494 Base-Backbone interact. energy: 0.738 local terms energy: -265.964008 where: bonds (distance) C4'-P energy: -49.973 bonds (distance) P-C4' energy: -52.139 flat angles C4'-P-C4' energy: -63.607 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -58.170 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -883.427690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.427690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.427690 (E_RNA) where: Base-Base interactions energy: -512.340 where: short stacking energy: -202.500 Base-Backbone interact. energy: -1.592 local terms energy: -234.495476 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -58.712 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -913.654340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.654340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.054340 (E_RNA) where: Base-Base interactions energy: -544.774 where: short stacking energy: -229.659 Base-Backbone interact. energy: -2.511 local terms energy: -236.769895 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -55.044 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -61.820 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: 278 Temperature: 1.150000 Total energy: -849.387049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.387049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.587049 (E_RNA) where: Base-Base interactions energy: -468.855 where: short stacking energy: -187.016 Base-Backbone interact. energy: -0.552 local terms energy: -243.179481 where: bonds (distance) C4'-P energy: -51.580 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -832.039721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.039721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.639721 (E_RNA) where: Base-Base interactions energy: -489.898 where: short stacking energy: -193.889 Base-Backbone interact. energy: 0.655 local terms energy: -211.397193 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -812.598017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.598017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.398017 (E_RNA) where: Base-Base interactions energy: -477.818 where: short stacking energy: -185.722 Base-Backbone interact. energy: -1.009 local terms energy: -200.570728 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -55.971 Dist. restrs. and SS energy: -133.200 (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: 278 Temperature: 1.300000 Total energy: -756.307789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.307789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.707789 (E_RNA) where: Base-Base interactions energy: -424.035 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.343 local terms energy: -202.329208 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -49.010 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -35.467 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: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -714.927385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.927385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.927385 (E_RNA) where: Base-Base interactions energy: -373.320 where: short stacking energy: -142.694 Base-Backbone interact. energy: -0.668 local terms energy: -223.939260 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -52.336 flat angles C4'-P-C4' energy: -62.339 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -32.216 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: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1051.817372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.817372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.817372 (E_RNA) where: Base-Base interactions energy: -638.166 where: short stacking energy: -253.516 Base-Backbone interact. energy: 0.525 local terms energy: -279.176315 where: bonds (distance) C4'-P energy: -49.735 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -55.510 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -75.654 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -1012.081714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.081714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.081714 (E_RNA) where: Base-Base interactions energy: -602.106 where: short stacking energy: -239.622 Base-Backbone interact. energy: -0.572 local terms energy: -274.403834 where: bonds (distance) C4'-P energy: -59.023 bonds (distance) P-C4' energy: -55.223 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -44.383 tors. eta vs tors. theta energy: -56.378 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1022.654184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.654184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.654184 (E_RNA) where: Base-Base interactions energy: -614.502 where: short stacking energy: -228.685 Base-Backbone interact. energy: -1.155 local terms energy: -271.996520 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -62.320 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -64.178 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -909.579112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.579112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.379112 (E_RNA) where: Base-Base interactions energy: -523.313 where: short stacking energy: -236.221 Base-Backbone interact. energy: -0.959 local terms energy: -252.106826 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -54.566 flat angles C4'-P-C4' energy: -56.942 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -65.249 Dist. restrs. and SS energy: -133.200 (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: 279 Temperature: 1.100000 Total energy: -911.998373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.998373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.998373 (E_RNA) where: Base-Base interactions energy: -530.764 where: short stacking energy: -215.427 Base-Backbone interact. energy: -0.601 local terms energy: -245.633807 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -61.852 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -61.843 Dist. restrs. and SS energy: -135.000 (S_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: -845.988533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.988533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.588533 (E_RNA) where: Base-Base interactions energy: -472.524 where: short stacking energy: -199.366 Base-Backbone interact. energy: 0.264 local terms energy: -242.328429 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -840.959976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.959976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.759976 (E_RNA) where: Base-Base interactions energy: -470.908 where: short stacking energy: -177.166 Base-Backbone interact. energy: -1.590 local terms energy: -235.262218 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -55.195 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -53.763 Dist. restrs. and SS energy: -133.200 (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: 279 Temperature: 1.250000 Total energy: -767.922112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.922112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.322112 (E_RNA) where: Base-Base interactions energy: -435.903 where: short stacking energy: -189.776 Base-Backbone interact. energy: 0.079 local terms energy: -202.498515 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -757.833720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.833720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.233720 (E_RNA) where: Base-Base interactions energy: -426.643 where: short stacking energy: -160.338 Base-Backbone interact. energy: 1.196 local terms energy: -202.787496 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -698.465265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.465265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.665265 (E_RNA) where: Base-Base interactions energy: -379.404 where: short stacking energy: -147.778 Base-Backbone interact. energy: 2.073 local terms energy: -193.333528 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -32.312 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: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1027.935147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.935147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.135147 (E_RNA) where: Base-Base interactions energy: -621.678 where: short stacking energy: -257.796 Base-Backbone interact. energy: -1.524 local terms energy: -267.933631 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -64.974 Dist. restrs. and SS energy: -136.800 (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: 280 Temperature: 0.950000 Total energy: -1027.859525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.859525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.059525 (E_RNA) where: Base-Base interactions energy: -621.579 where: short stacking energy: -242.137 Base-Backbone interact. energy: -0.216 local terms energy: -269.264072 where: bonds (distance) C4'-P energy: -53.213 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -71.139 Dist. restrs. and SS energy: -136.800 (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: 280 Temperature: 1.000000 Total energy: -1029.366265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.366265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.166265 (E_RNA) where: Base-Base interactions energy: -626.494 where: short stacking energy: -237.822 Base-Backbone interact. energy: -0.814 local terms energy: -268.858136 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -54.485 flat angles C4'-P-C4' energy: -57.056 flat angles P-C4'-P energy: -40.084 tors. eta vs tors. theta energy: -65.118 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -921.250766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.250766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.250766 (E_RNA) where: Base-Base interactions energy: -541.712 where: short stacking energy: -224.821 Base-Backbone interact. energy: -2.046 local terms energy: -242.493519 where: bonds (distance) C4'-P energy: -51.332 bonds (distance) P-C4' energy: -50.961 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -64.135 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -933.154865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.154865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.154865 (E_RNA) where: Base-Base interactions energy: -544.040 where: short stacking energy: -239.499 Base-Backbone interact. energy: -0.828 local terms energy: -253.286980 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -44.169 flat angles P-C4'-P energy: -40.700 tors. eta vs tors. theta energy: -62.451 Dist. restrs. and SS energy: -135.000 (S_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: -868.487110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.487110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.087110 (E_RNA) where: Base-Base interactions energy: -485.674 where: short stacking energy: -202.366 Base-Backbone interact. energy: -1.176 local terms energy: -250.236643 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -57.135 flat angles C4'-P-C4' energy: -58.757 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -820.652749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.652749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.652749 (E_RNA) where: Base-Base interactions energy: -490.351 where: short stacking energy: -200.607 Base-Backbone interact. energy: 3.241 local terms energy: -207.542427 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -45.964 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: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -765.165366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.165366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.365366 (E_RNA) where: Base-Base interactions energy: -413.648 where: short stacking energy: -155.948 Base-Backbone interact. energy: -1.223 local terms energy: -213.494993 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -40.028 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: -136.800 (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: 280 Temperature: 1.300000 Total energy: -772.933364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.933364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.333364 (E_RNA) where: Base-Base interactions energy: -451.399 where: short stacking energy: -165.860 Base-Backbone interact. energy: -2.722 local terms energy: -189.211873 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -764.779366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.779366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.779366 (E_RNA) where: Base-Base interactions energy: -424.058 where: short stacking energy: -172.365 Base-Backbone interact. energy: -0.152 local terms energy: -205.568986 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -1033.254360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.254360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.454360 (E_RNA) where: Base-Base interactions energy: -608.384 where: short stacking energy: -245.749 Base-Backbone interact. energy: -1.303 local terms energy: -286.767337 where: bonds (distance) C4'-P energy: -55.790 bonds (distance) P-C4' energy: -59.806 flat angles C4'-P-C4' energy: -56.215 flat angles P-C4'-P energy: -42.566 tors. eta vs tors. theta energy: -72.390 Dist. restrs. and SS energy: -136.800 (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: 281 Temperature: 0.950000 Total energy: -1005.734423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.734423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.934423 (E_RNA) where: Base-Base interactions energy: -598.428 where: short stacking energy: -237.302 Base-Backbone interact. energy: -1.388 local terms energy: -269.118448 where: bonds (distance) C4'-P energy: -52.207 bonds (distance) P-C4' energy: -59.064 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: -136.800 (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: 281 Temperature: 1.000000 Total energy: -1017.275580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.275580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.475580 (E_RNA) where: Base-Base interactions energy: -611.521 where: short stacking energy: -220.434 Base-Backbone interact. energy: -0.358 local terms energy: -268.596678 where: bonds (distance) C4'-P energy: -42.442 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -60.720 flat angles P-C4'-P energy: -41.070 tors. eta vs tors. theta energy: -70.651 Dist. restrs. and SS energy: -136.800 (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: 281 Temperature: 1.050000 Total energy: -942.250171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.250171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.050171 (E_RNA) where: Base-Base interactions energy: -567.853 where: short stacking energy: -232.009 Base-Backbone interact. energy: -0.696 local terms energy: -240.501677 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -59.218 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -899.124160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.124160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.324160 (E_RNA) where: Base-Base interactions energy: -513.745 where: short stacking energy: -210.455 Base-Backbone interact. energy: 0.502 local terms energy: -249.080652 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -55.153 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -57.125 Dist. restrs. and SS energy: -136.800 (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: -855.570948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.570948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.370948 (E_RNA) where: Base-Base interactions energy: -490.567 where: short stacking energy: -198.573 Base-Backbone interact. energy: 0.761 local terms energy: -232.564915 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: -133.200 (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: 281 Temperature: 1.200000 Total energy: -820.081038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.081038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.681038 (E_RNA) where: Base-Base interactions energy: -452.929 where: short stacking energy: -190.124 Base-Backbone interact. energy: 0.025 local terms energy: -235.777006 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -49.314 flat angles C4'-P-C4' energy: -57.302 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: -131.400 (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: 281 Temperature: 1.250000 Total energy: -767.451402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.451402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.451402 (E_RNA) where: Base-Base interactions energy: -417.485 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.496 local terms energy: -214.470565 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -746.406359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.406359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.206359 (E_RNA) where: Base-Base interactions energy: -407.516 where: short stacking energy: -153.800 Base-Backbone interact. energy: -0.185 local terms energy: -205.505274 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -57.971 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: -133.200 (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: 281 Temperature: 1.350000 Total energy: -747.750083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.750083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.750083 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.877 local terms energy: -184.808767 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -1001.169851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.169851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.169851 (E_RNA) where: Base-Base interactions energy: -595.850 where: short stacking energy: -231.197 Base-Backbone interact. energy: -0.171 local terms energy: -270.148925 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -56.116 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -45.240 tors. eta vs tors. theta energy: -59.386 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -996.775344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.775344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.775344 (E_RNA) where: Base-Base interactions energy: -599.796 where: short stacking energy: -237.607 Base-Backbone interact. energy: -0.980 local terms energy: -260.999409 where: bonds (distance) C4'-P energy: -60.229 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -64.382 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -59.747 Dist. restrs. and SS energy: -135.000 (S_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: 282 Temperature: 1.000000 Total energy: -970.900189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.900189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.900189 (E_RNA) where: Base-Base interactions energy: -575.469 where: short stacking energy: -225.004 Base-Backbone interact. energy: 0.513 local terms energy: -260.944427 where: bonds (distance) C4'-P energy: -50.209 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -59.804 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -67.481 Dist. restrs. and SS energy: -135.000 (S_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: 282 Temperature: 1.050000 Total energy: -959.479436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.479436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.679436 (E_RNA) where: Base-Base interactions energy: -572.493 where: short stacking energy: -224.462 Base-Backbone interact. energy: -0.627 local terms energy: -258.559954 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -37.015 tors. eta vs tors. theta energy: -63.782 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: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -897.633933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.633933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.433933 (E_RNA) where: Base-Base interactions energy: -514.510 where: short stacking energy: -205.691 Base-Backbone interact. energy: -2.005 local terms energy: -247.918383 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -59.175 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: -133.200 (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: 282 Temperature: 1.150000 Total energy: -835.675994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.675994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.475994 (E_RNA) where: Base-Base interactions energy: -484.677 where: short stacking energy: -190.648 Base-Backbone interact. energy: -0.956 local terms energy: -216.843283 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: -133.200 (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: 282 Temperature: 1.200000 Total energy: -818.917924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.917924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.717924 (E_RNA) where: Base-Base interactions energy: -456.312 where: short stacking energy: -196.182 Base-Backbone interact. energy: 0.093 local terms energy: -229.498553 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: -133.200 (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: 282 Temperature: 1.250000 Total energy: -762.975747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.975747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.975747 (E_RNA) where: Base-Base interactions energy: -435.733 where: short stacking energy: -176.831 Base-Backbone interact. energy: 1.761 local terms energy: -194.003736 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -46.045 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -751.338597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.338597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.338597 (E_RNA) where: Base-Base interactions energy: -427.375 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.795 local terms energy: -188.169255 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -729.255987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.255987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.655987 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -177.991 Base-Backbone interact. energy: 4.079 local terms energy: -195.743536 where: bonds (distance) C4'-P energy: -42.669 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -1004.912169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.912169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.712169 (E_RNA) where: Base-Base interactions energy: -591.562 where: short stacking energy: -226.970 Base-Backbone interact. energy: -2.305 local terms energy: -277.845269 where: bonds (distance) C4'-P energy: -52.262 bonds (distance) P-C4' energy: -54.554 flat angles C4'-P-C4' energy: -61.501 flat angles P-C4'-P energy: -42.972 tors. eta vs tors. theta energy: -66.556 Dist. restrs. and SS energy: -133.200 (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: 283 Temperature: 0.950000 Total energy: -1019.401986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.401986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.401986 (E_RNA) where: Base-Base interactions energy: -636.984 where: short stacking energy: -249.037 Base-Backbone interact. energy: 3.659 local terms energy: -251.076976 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -51.621 flat angles C4'-P-C4' energy: -59.712 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -57.006 Dist. restrs. and SS energy: -135.000 (S_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: 283 Temperature: 1.000000 Total energy: -994.575533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.575533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.775533 (E_RNA) where: Base-Base interactions energy: -611.714 where: short stacking energy: -241.697 Base-Backbone interact. energy: 5.606 local terms energy: -260.667319 where: bonds (distance) C4'-P energy: -49.752 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -71.345 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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -954.936611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.936611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.136611 (E_RNA) where: Base-Base interactions energy: -558.142 where: short stacking energy: -238.300 Base-Backbone interact. energy: -0.705 local terms energy: -259.289398 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -60.598 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -67.997 Dist. restrs. and SS energy: -136.800 (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: 283 Temperature: 1.100000 Total energy: -900.730960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.730960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.930960 (E_RNA) where: Base-Base interactions energy: -514.898 where: short stacking energy: -208.331 Base-Backbone interact. energy: -0.353 local terms energy: -248.680059 where: bonds (distance) C4'-P energy: -54.583 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -55.490 Dist. restrs. and SS energy: -136.800 (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: 283 Temperature: 1.150000 Total energy: -865.439157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.439157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.639157 (E_RNA) where: Base-Base interactions energy: -478.265 where: short stacking energy: -194.783 Base-Backbone interact. energy: -0.725 local terms energy: -249.648614 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -54.446 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -53.774 Dist. restrs. and SS energy: -136.800 (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: 283 Temperature: 1.200000 Total energy: -791.841869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.841869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.841869 (E_RNA) where: Base-Base interactions energy: -447.543 where: short stacking energy: -196.272 Base-Backbone interact. energy: 1.043 local terms energy: -210.341922 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -53.212 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -789.149166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.149166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.149166 (E_RNA) where: Base-Base interactions energy: -430.282 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.979 local terms energy: -222.887953 where: bonds (distance) C4'-P energy: -49.616 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: -135.000 (S_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: 283 Temperature: 1.300000 Total energy: -734.911610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.911610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.111610 (E_RNA) where: Base-Base interactions energy: -418.907 where: short stacking energy: -158.073 Base-Backbone interact. energy: -1.390 local terms energy: -186.814760 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: -127.800 (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: 283 Temperature: 1.350000 Total energy: -718.192442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.192442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.192442 (E_RNA) where: Base-Base interactions energy: -398.577 where: short stacking energy: -144.205 Base-Backbone interact. energy: 4.477 local terms energy: -189.092263 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1031.731898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.731898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.731898 (E_RNA) where: Base-Base interactions energy: -618.119 where: short stacking energy: -239.489 Base-Backbone interact. energy: -1.588 local terms energy: -277.025217 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -55.790 flat angles C4'-P-C4' energy: -65.300 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -67.913 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1007.276915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.276915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.276915 (E_RNA) where: Base-Base interactions energy: -585.504 where: short stacking energy: -223.761 Base-Backbone interact. energy: 0.273 local terms energy: -287.046188 where: bonds (distance) C4'-P energy: -61.604 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -61.155 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -63.712 Dist. restrs. and SS energy: -135.000 (S_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: 284 Temperature: 1.000000 Total energy: -1018.001975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.001975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.001975 (E_RNA) where: Base-Base interactions energy: -624.701 where: short stacking energy: -249.616 Base-Backbone interact. energy: 2.081 local terms energy: -260.381674 where: bonds (distance) C4'-P energy: -52.206 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -56.804 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -64.387 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -926.782792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.782792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.382792 (E_RNA) where: Base-Base interactions energy: -550.950 where: short stacking energy: -224.882 Base-Backbone interact. energy: 0.541 local terms energy: -244.974156 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -59.496 flat angles P-C4'-P energy: -35.934 tors. eta vs tors. theta energy: -60.201 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -911.168384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.168384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.768384 (E_RNA) where: Base-Base interactions energy: -527.747 where: short stacking energy: -233.089 Base-Backbone interact. energy: -0.417 local terms energy: -251.604402 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -62.112 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -60.945 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -877.883814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.883814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.883814 (E_RNA) where: Base-Base interactions energy: -518.646 where: short stacking energy: -196.354 Base-Backbone interact. energy: 1.347 local terms energy: -225.584815 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -50.129 flat angles C4'-P-C4' energy: -57.391 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -798.853728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.853728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.053728 (E_RNA) where: Base-Base interactions energy: -444.271 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.642 local terms energy: -217.140479 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: -136.800 (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: 284 Temperature: 1.250000 Total energy: -784.272001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.272001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.272001 (E_RNA) where: Base-Base interactions energy: -449.068 where: short stacking energy: -171.000 Base-Backbone interact. energy: 2.236 local terms energy: -202.440691 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: -135.000 (S_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: 284 Temperature: 1.300000 Total energy: -742.045230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.045230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.045230 (E_RNA) where: Base-Base interactions energy: -427.559 where: short stacking energy: -160.514 Base-Backbone interact. energy: 1.015 local terms energy: -180.501270 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: -135.000 (S_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: 284 Temperature: 1.350000 Total energy: -730.952025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.952025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.952025 (E_RNA) where: Base-Base interactions energy: -396.749 where: short stacking energy: -159.494 Base-Backbone interact. energy: 0.625 local terms energy: -199.828422 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1036.806361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.806361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.006361 (E_RNA) where: Base-Base interactions energy: -641.998 where: short stacking energy: -248.644 Base-Backbone interact. energy: -2.070 local terms energy: -255.938402 where: bonds (distance) C4'-P energy: -49.343 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -60.081 flat angles P-C4'-P energy: -39.125 tors. eta vs tors. theta energy: -62.795 Dist. restrs. and SS energy: -136.800 (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: 285 Temperature: 0.950000 Total energy: -1029.246714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.246714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.246714 (E_RNA) where: Base-Base interactions energy: -630.399 where: short stacking energy: -241.371 Base-Backbone interact. energy: 3.664 local terms energy: -267.511481 where: bonds (distance) C4'-P energy: -47.928 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -40.326 tors. eta vs tors. theta energy: -65.121 Dist. restrs. and SS energy: -135.000 (S_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: 285 Temperature: 1.000000 Total energy: -996.788503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.788503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.788503 (E_RNA) where: Base-Base interactions energy: -595.084 where: short stacking energy: -236.500 Base-Backbone interact. energy: -2.347 local terms energy: -264.357942 where: bonds (distance) C4'-P energy: -57.416 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -66.641 Dist. restrs. and SS energy: -135.000 (S_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: 285 Temperature: 1.050000 Total energy: -974.454902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.454902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.454902 (E_RNA) where: Base-Base interactions energy: -580.950 where: short stacking energy: -246.661 Base-Backbone interact. energy: -0.802 local terms energy: -257.701938 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -67.085 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -860.327359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.327359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.127359 (E_RNA) where: Base-Base interactions energy: -503.163 where: short stacking energy: -211.619 Base-Backbone interact. energy: -1.068 local terms energy: -222.896308 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: -133.200 (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: 285 Temperature: 1.150000 Total energy: -850.483916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.483916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.683916 (E_RNA) where: Base-Base interactions energy: -489.964 where: short stacking energy: -193.155 Base-Backbone interact. energy: -0.329 local terms energy: -223.390786 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -40.302 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: -136.800 (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: 285 Temperature: 1.200000 Total energy: -804.061466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.061466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.061466 (E_RNA) where: Base-Base interactions energy: -450.425 where: short stacking energy: -188.942 Base-Backbone interact. energy: 2.343 local terms energy: -220.978744 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: -135.000 (S_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: 285 Temperature: 1.250000 Total energy: -762.626574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.626574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.226574 (E_RNA) where: Base-Base interactions energy: -414.345 where: short stacking energy: -156.911 Base-Backbone interact. energy: -0.020 local terms energy: -216.861372 where: bonds (distance) C4'-P energy: -52.787 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -744.766018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.766018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.566018 (E_RNA) where: Base-Base interactions energy: -409.559 where: short stacking energy: -160.963 Base-Backbone interact. energy: -1.215 local terms energy: -200.791800 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: -133.200 (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: 285 Temperature: 1.350000 Total energy: -757.952028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.952028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.752028 (E_RNA) where: Base-Base interactions energy: -418.339 where: short stacking energy: -174.308 Base-Backbone interact. energy: -1.630 local terms energy: -204.783346 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -37.053 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -54.476 Dist. restrs. and SS energy: -133.200 (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: 286 Temperature: 0.900000 Total energy: -1046.250202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.250202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.450202 (E_RNA) where: Base-Base interactions energy: -616.289 where: short stacking energy: -243.710 Base-Backbone interact. energy: 0.908 local terms energy: -294.069288 where: bonds (distance) C4'-P energy: -54.138 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -51.308 tors. eta vs tors. theta energy: -71.118 Dist. restrs. and SS energy: -136.800 (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: 286 Temperature: 0.950000 Total energy: -1025.844281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.844281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.844282 (E_RNA) where: Base-Base interactions energy: -618.176 where: short stacking energy: -239.283 Base-Backbone interact. energy: -1.016 local terms energy: -271.651688 where: bonds (distance) C4'-P energy: -55.689 bonds (distance) P-C4' energy: -53.837 flat angles C4'-P-C4' energy: -60.459 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -66.537 Dist. restrs. and SS energy: -135.000 (S_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: 286 Temperature: 1.000000 Total energy: -962.282678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.282678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.282678 (E_RNA) where: Base-Base interactions energy: -577.336 where: short stacking energy: -241.043 Base-Backbone interact. energy: -0.316 local terms energy: -249.630750 where: bonds (distance) C4'-P energy: -35.619 bonds (distance) P-C4' energy: -51.613 flat angles C4'-P-C4' energy: -59.352 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -70.190 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -971.290943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.290943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.490943 (E_RNA) where: Base-Base interactions energy: -594.251 where: short stacking energy: -230.360 Base-Backbone interact. energy: -0.760 local terms energy: -239.480135 where: bonds (distance) C4'-P energy: -51.621 bonds (distance) P-C4' energy: -38.422 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -60.061 Dist. restrs. and SS energy: -136.800 (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: 286 Temperature: 1.100000 Total energy: -908.959104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.959104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.959104 (E_RNA) where: Base-Base interactions energy: -526.830 where: short stacking energy: -217.917 Base-Backbone interact. energy: 0.516 local terms energy: -247.644553 where: bonds (distance) C4'-P energy: -50.672 bonds (distance) P-C4' energy: -55.153 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -52.689 Dist. restrs. and SS energy: -135.000 (S_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: 286 Temperature: 1.150000 Total energy: -891.271568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.271568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.271568 (E_RNA) where: Base-Base interactions energy: -536.743 where: short stacking energy: -207.649 Base-Backbone interact. energy: -1.263 local terms energy: -218.265321 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -50.429 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -802.705774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.705774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.705774 (E_RNA) where: Base-Base interactions energy: -433.787 where: short stacking energy: -184.638 Base-Backbone interact. energy: -2.225 local terms energy: -231.694629 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -55.249 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -780.413034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.413034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.013034 (E_RNA) where: Base-Base interactions energy: -475.389 where: short stacking energy: -194.347 Base-Backbone interact. energy: 0.871 local terms energy: -174.494787 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -759.438787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.438787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.238787 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -176.814 Base-Backbone interact. energy: -1.568 local terms energy: -190.166076 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: -133.200 (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: 286 Temperature: 1.350000 Total energy: -702.721164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.721164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.121164 (E_RNA) where: Base-Base interactions energy: -397.468 where: short stacking energy: -157.133 Base-Backbone interact. energy: -1.133 local terms energy: -183.520222 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -28.616 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: 287 Temperature: 0.900000 Total energy: -1034.644858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.644858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.844858 (E_RNA) where: Base-Base interactions energy: -624.461 where: short stacking energy: -246.824 Base-Backbone interact. energy: 0.101 local terms energy: -273.485295 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -57.750 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -72.223 Dist. restrs. and SS energy: -136.800 (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: 287 Temperature: 0.950000 Total energy: -1019.592414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.592414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.392414 (E_RNA) where: Base-Base interactions energy: -610.564 where: short stacking energy: -237.949 Base-Backbone interact. energy: -2.310 local terms energy: -273.517758 where: bonds (distance) C4'-P energy: -49.764 bonds (distance) P-C4' energy: -64.384 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -35.357 tors. eta vs tors. theta energy: -66.569 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -962.837199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.837199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.837199 (E_RNA) where: Base-Base interactions energy: -554.480 where: short stacking energy: -222.412 Base-Backbone interact. energy: 0.278 local terms energy: -273.635477 where: bonds (distance) C4'-P energy: -60.173 bonds (distance) P-C4' energy: -57.183 flat angles C4'-P-C4' energy: -56.889 flat angles P-C4'-P energy: -36.658 tors. eta vs tors. theta energy: -62.732 Dist. restrs. and SS energy: -135.000 (S_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: 287 Temperature: 1.050000 Total energy: -980.922806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.922806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.122806 (E_RNA) where: Base-Base interactions energy: -584.022 where: short stacking energy: -227.568 Base-Backbone interact. energy: -0.430 local terms energy: -259.671545 where: bonds (distance) C4'-P energy: -53.606 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -53.312 flat angles P-C4'-P energy: -37.589 tors. eta vs tors. theta energy: -62.895 Dist. restrs. and SS energy: -136.800 (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: 287 Temperature: 1.100000 Total energy: -927.807166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.807166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.607166 (E_RNA) where: Base-Base interactions energy: -549.836 where: short stacking energy: -213.200 Base-Backbone interact. energy: -1.817 local terms energy: -242.953951 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: -133.200 (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: 287 Temperature: 1.150000 Total energy: -864.591320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.591320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.591320 (E_RNA) where: Base-Base interactions energy: -509.393 where: short stacking energy: -190.986 Base-Backbone interact. energy: -0.922 local terms energy: -219.276661 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -799.566037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.566037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.366037 (E_RNA) where: Base-Base interactions energy: -436.668 where: short stacking energy: -178.873 Base-Backbone interact. energy: -1.278 local terms energy: -228.419918 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -56.617 Dist. restrs. and SS energy: -133.200 (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: 287 Temperature: 1.250000 Total energy: -796.635468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.635468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.835468 (E_RNA) where: Base-Base interactions energy: -444.246 where: short stacking energy: -177.990 Base-Backbone interact. energy: -3.538 local terms energy: -221.051710 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: -127.800 (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: 287 Temperature: 1.300000 Total energy: -737.084945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.084945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.284945 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.807 local terms energy: -177.632663 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -46.755 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: -136.800 (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: 287 Temperature: 1.350000 Total energy: -687.182324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.182324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.182324 (E_RNA) where: Base-Base interactions energy: -379.961 where: short stacking energy: -151.174 Base-Backbone interact. energy: 1.509 local terms energy: -191.730400 where: bonds (distance) C4'-P energy: -45.546 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -22.689 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: 288 Temperature: 0.900000 Total energy: -1048.086466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.086466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.286466 (E_RNA) where: Base-Base interactions energy: -632.922 where: short stacking energy: -244.617 Base-Backbone interact. energy: -0.820 local terms energy: -277.543845 where: bonds (distance) C4'-P energy: -52.962 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -64.372 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -73.551 Dist. restrs. and SS energy: -136.800 (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: 288 Temperature: 0.950000 Total energy: -1036.997935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.997935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.997935 (E_RNA) where: Base-Base interactions energy: -630.388 where: short stacking energy: -235.001 Base-Backbone interact. energy: -2.171 local terms energy: -269.438720 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -67.062 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -58.352 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -997.297780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.297780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.297780 (E_RNA) where: Base-Base interactions energy: -610.398 where: short stacking energy: -249.865 Base-Backbone interact. energy: -0.712 local terms energy: -251.188329 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -73.451 Dist. restrs. and SS energy: -135.000 (S_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: 288 Temperature: 1.050000 Total energy: -959.144411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.144411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.144411 (E_RNA) where: Base-Base interactions energy: -549.589 where: short stacking energy: -229.448 Base-Backbone interact. energy: 2.011 local terms energy: -276.566401 where: bonds (distance) C4'-P energy: -52.238 bonds (distance) P-C4' energy: -55.809 flat angles C4'-P-C4' energy: -61.219 flat angles P-C4'-P energy: -44.514 tors. eta vs tors. theta energy: -62.786 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -909.845464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.845464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.645464 (E_RNA) where: Base-Base interactions energy: -531.918 where: short stacking energy: -206.241 Base-Backbone interact. energy: -1.074 local terms energy: -243.653750 where: bonds (distance) C4'-P energy: -56.202 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: -133.200 (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: 288 Temperature: 1.150000 Total energy: -870.141071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.141071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.941071 (E_RNA) where: Base-Base interactions energy: -496.312 where: short stacking energy: -204.798 Base-Backbone interact. energy: 2.158 local terms energy: -242.787006 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -59.452 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: -133.200 (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: 288 Temperature: 1.200000 Total energy: -828.580431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.580431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.380431 (E_RNA) where: Base-Base interactions energy: -474.291 where: short stacking energy: -182.710 Base-Backbone interact. energy: -0.063 local terms energy: -221.026766 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: -133.200 (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: 288 Temperature: 1.250000 Total energy: -815.442671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.442671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.442671 (E_RNA) where: Base-Base interactions energy: -445.656 where: short stacking energy: -178.753 Base-Backbone interact. energy: -1.585 local terms energy: -233.201848 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -57.923 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: -135.000 (S_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: 288 Temperature: 1.300000 Total energy: -737.320090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.320090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.120090 (E_RNA) where: Base-Base interactions energy: -399.088 where: short stacking energy: -142.185 Base-Backbone interact. energy: -1.369 local terms energy: -203.663009 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: -133.200 (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: 288 Temperature: 1.350000 Total energy: -659.185237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.185237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.585237 (E_RNA) where: Base-Base interactions energy: -377.183 where: short stacking energy: -134.045 Base-Backbone interact. energy: -1.087 local terms energy: -160.315348 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -16.492 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: 289 Temperature: 0.900000 Total energy: -1055.982947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.982947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.182947 (E_RNA) where: Base-Base interactions energy: -641.322 where: short stacking energy: -240.343 Base-Backbone interact. energy: -1.940 local terms energy: -275.920842 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -60.602 flat angles P-C4'-P energy: -38.037 tors. eta vs tors. theta energy: -66.041 Dist. restrs. and SS energy: -136.800 (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: 289 Temperature: 0.950000 Total energy: -1020.487114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.487114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.687114 (E_RNA) where: Base-Base interactions energy: -616.627 where: short stacking energy: -235.744 Base-Backbone interact. energy: 0.776 local terms energy: -267.836640 where: bonds (distance) C4'-P energy: -53.655 bonds (distance) P-C4' energy: -56.111 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: -136.800 (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: 289 Temperature: 1.000000 Total energy: -1014.774467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.774467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.774467 (E_RNA) where: Base-Base interactions energy: -610.376 where: short stacking energy: -227.452 Base-Backbone interact. energy: -1.458 local terms energy: -267.940498 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -60.566 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -68.766 Dist. restrs. and SS energy: -135.000 (S_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: 289 Temperature: 1.050000 Total energy: -978.837385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.837385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.037385 (E_RNA) where: Base-Base interactions energy: -594.173 where: short stacking energy: -242.801 Base-Backbone interact. energy: -1.539 local terms energy: -246.325418 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -53.640 flat angles C4'-P-C4' energy: -58.978 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -60.899 Dist. restrs. and SS energy: -136.800 (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: 289 Temperature: 1.100000 Total energy: -935.638077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.638077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.638077 (E_RNA) where: Base-Base interactions energy: -559.082 where: short stacking energy: -225.443 Base-Backbone interact. energy: -0.643 local terms energy: -240.913648 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -55.035 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -65.598 Dist. restrs. and SS energy: -135.000 (S_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: 289 Temperature: 1.150000 Total energy: -886.084631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.084631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.284631 (E_RNA) where: Base-Base interactions energy: -510.070 where: short stacking energy: -203.890 Base-Backbone interact. energy: 1.377 local terms energy: -240.591297 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -37.239 tors. eta vs tors. theta energy: -58.682 Dist. restrs. and SS energy: -136.800 (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: 289 Temperature: 1.200000 Total energy: -842.312005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.312005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.112005 (E_RNA) where: Base-Base interactions energy: -489.305 where: short stacking energy: -201.496 Base-Backbone interact. energy: -1.745 local terms energy: -218.062469 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -55.431 Dist. restrs. and SS energy: -133.200 (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: 289 Temperature: 1.250000 Total energy: -787.456311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.456311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.056311 (E_RNA) where: Base-Base interactions energy: -453.537 where: short stacking energy: -195.134 Base-Backbone interact. energy: -1.083 local terms energy: -201.436576 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -48.313 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: -131.400 (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: 289 Temperature: 1.300000 Total energy: -772.665162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.665162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.865162 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -170.773 Base-Backbone interact. energy: 0.198 local terms energy: -205.320934 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -50.558 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: -136.800 (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: 289 Temperature: 1.350000 Total energy: -646.830206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.830206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.430206 (E_RNA) where: Base-Base interactions energy: -356.477 where: short stacking energy: -132.809 Base-Backbone interact. energy: 0.089 local terms energy: -168.041894 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -20.134 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: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1042.225648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.225648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.025648 (E_RNA) where: Base-Base interactions energy: -634.872 where: short stacking energy: -239.806 Base-Backbone interact. energy: 0.839 local terms energy: -274.992892 where: bonds (distance) C4'-P energy: -55.129 bonds (distance) P-C4' energy: -58.027 flat angles C4'-P-C4' energy: -63.191 flat angles P-C4'-P energy: -38.421 tors. eta vs tors. theta energy: -60.225 Dist. restrs. and SS energy: -133.200 (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: 290 Temperature: 0.950000 Total energy: -1014.300976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.300976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.300976 (E_RNA) where: Base-Base interactions energy: -614.328 where: short stacking energy: -231.883 Base-Backbone interact. energy: -0.991 local terms energy: -263.982240 where: bonds (distance) C4'-P energy: -54.445 bonds (distance) P-C4' energy: -56.084 flat angles C4'-P-C4' energy: -61.102 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -62.567 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1018.703905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.703905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.503905 (E_RNA) where: Base-Base interactions energy: -620.451 where: short stacking energy: -243.075 Base-Backbone interact. energy: -1.497 local terms energy: -263.556130 where: bonds (distance) C4'-P energy: -49.402 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -58.637 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -69.483 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -951.976026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.976026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.776026 (E_RNA) where: Base-Base interactions energy: -573.718 where: short stacking energy: -234.166 Base-Backbone interact. energy: -0.716 local terms energy: -244.342682 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -60.545 flat angles P-C4'-P energy: -38.183 tors. eta vs tors. theta energy: -65.180 Dist. restrs. and SS energy: -133.200 (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: 290 Temperature: 1.100000 Total energy: -934.948179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.948179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.148179 (E_RNA) where: Base-Base interactions energy: -563.399 where: short stacking energy: -235.951 Base-Backbone interact. energy: -0.341 local terms energy: -234.407852 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -63.674 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -864.978602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.978602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.778602 (E_RNA) where: Base-Base interactions energy: -490.688 where: short stacking energy: -182.589 Base-Backbone interact. energy: -1.877 local terms energy: -239.213319 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: -133.200 (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: 290 Temperature: 1.200000 Total energy: -878.426832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.426832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.226832 (E_RNA) where: Base-Base interactions energy: -508.341 where: short stacking energy: -219.174 Base-Backbone interact. energy: -2.040 local terms energy: -234.845913 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -61.141 Dist. restrs. and SS energy: -133.200 (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: 290 Temperature: 1.250000 Total energy: -817.048767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.048767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.848767 (E_RNA) where: Base-Base interactions energy: -479.118 where: short stacking energy: -175.768 Base-Backbone interact. energy: 3.146 local terms energy: -207.875869 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -54.026 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: -133.200 (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: 290 Temperature: 1.300000 Total energy: -741.028381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.028381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.028381 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -158.507 Base-Backbone interact. energy: -3.360 local terms energy: -196.890955 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -47.721 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: -135.000 (S_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: 290 Temperature: 1.350000 Total energy: -681.490644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.490644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.290644 (E_RNA) where: Base-Base interactions energy: -372.794 where: short stacking energy: -133.712 Base-Backbone interact. energy: -0.073 local terms energy: -184.422659 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: -124.200 (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: 291 Temperature: 0.900000 Total energy: -1042.889300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.889300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.089300 (E_RNA) where: Base-Base interactions energy: -623.599 where: short stacking energy: -245.959 Base-Backbone interact. energy: -1.501 local terms energy: -280.989838 where: bonds (distance) C4'-P energy: -53.713 bonds (distance) P-C4' energy: -56.712 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -69.609 Dist. restrs. and SS energy: -136.800 (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: 291 Temperature: 0.950000 Total energy: -1002.613554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.613554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.813554 (E_RNA) where: Base-Base interactions energy: -620.135 where: short stacking energy: -247.147 Base-Backbone interact. energy: -1.069 local terms energy: -244.609458 where: bonds (distance) C4'-P energy: -56.131 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -60.191 Dist. restrs. and SS energy: -136.800 (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: 291 Temperature: 1.000000 Total energy: -959.552838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.552838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.552838 (E_RNA) where: Base-Base interactions energy: -577.970 where: short stacking energy: -222.584 Base-Backbone interact. energy: 0.069 local terms energy: -246.651228 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -63.788 Dist. restrs. and SS energy: -135.000 (S_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: 291 Temperature: 1.050000 Total energy: -944.357301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.357301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.557301 (E_RNA) where: Base-Base interactions energy: -558.881 where: short stacking energy: -220.314 Base-Backbone interact. energy: -0.207 local terms energy: -248.469306 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -53.466 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -56.577 Dist. restrs. and SS energy: -136.800 (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: 291 Temperature: 1.100000 Total energy: -876.740150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.740150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.740150 (E_RNA) where: Base-Base interactions energy: -495.171 where: short stacking energy: -212.881 Base-Backbone interact. energy: -1.051 local terms energy: -245.518360 where: bonds (distance) C4'-P energy: -60.358 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: -135.000 (S_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: 291 Temperature: 1.150000 Total energy: -861.647814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.647814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.447814 (E_RNA) where: Base-Base interactions energy: -516.083 where: short stacking energy: -185.327 Base-Backbone interact. energy: 0.070 local terms energy: -212.434559 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: -133.200 (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: 291 Temperature: 1.200000 Total energy: -877.830661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.830661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.830661 (E_RNA) where: Base-Base interactions energy: -507.832 where: short stacking energy: -208.541 Base-Backbone interact. energy: -0.799 local terms energy: -234.199177 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -64.445 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -773.854128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.854128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.454128 (E_RNA) where: Base-Base interactions energy: -431.833 where: short stacking energy: -187.000 Base-Backbone interact. energy: 2.782 local terms energy: -213.402882 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -30.544 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: -131.400 (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: 291 Temperature: 1.300000 Total energy: -817.171239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.171239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.171239 (E_RNA) where: Base-Base interactions energy: -476.342 where: short stacking energy: -179.851 Base-Backbone interact. energy: -0.867 local terms energy: -204.962159 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: -135.000 (S_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: 291 Temperature: 1.350000 Total energy: -678.109294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.109294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.709294 (E_RNA) where: Base-Base interactions energy: -376.040 where: short stacking energy: -141.843 Base-Backbone interact. energy: -1.853 local terms energy: -177.815634 where: bonds (distance) C4'-P energy: -39.245 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -27.839 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: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1047.680659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.680659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.880659 (E_RNA) where: Base-Base interactions energy: -638.320 where: short stacking energy: -253.423 Base-Backbone interact. energy: -6.159 local terms energy: -266.401027 where: bonds (distance) C4'-P energy: -50.911 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -59.657 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -68.473 Dist. restrs. and SS energy: -136.800 (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: 292 Temperature: 0.950000 Total energy: -1029.977668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.977668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.977668 (E_RNA) where: Base-Base interactions energy: -615.070 where: short stacking energy: -253.020 Base-Backbone interact. energy: -1.542 local terms energy: -278.365708 where: bonds (distance) C4'-P energy: -53.618 bonds (distance) P-C4' energy: -55.740 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -66.137 Dist. restrs. and SS energy: -135.000 (S_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: 292 Temperature: 1.000000 Total energy: -981.832653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.832653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.432653 (E_RNA) where: Base-Base interactions energy: -570.628 where: short stacking energy: -219.517 Base-Backbone interact. energy: -2.023 local terms energy: -277.781113 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -40.423 tors. eta vs tors. theta energy: -67.672 Dist. restrs. and SS energy: -131.400 (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: 292 Temperature: 1.050000 Total energy: -923.196555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.196555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.396555 (E_RNA) where: Base-Base interactions energy: -542.560 where: short stacking energy: -229.412 Base-Backbone interact. energy: -0.958 local terms energy: -242.878108 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -64.630 Dist. restrs. and SS energy: -136.800 (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: 292 Temperature: 1.100000 Total energy: -911.131396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.131396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.131396 (E_RNA) where: Base-Base interactions energy: -525.849 where: short stacking energy: -216.163 Base-Backbone interact. energy: -1.258 local terms energy: -249.024600 where: bonds (distance) C4'-P energy: -53.731 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -859.694250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.694250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.894250 (E_RNA) where: Base-Base interactions energy: -501.983 where: short stacking energy: -194.511 Base-Backbone interact. energy: -2.022 local terms energy: -218.889473 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: -136.800 (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: 292 Temperature: 1.200000 Total energy: -815.539698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.539698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.539698 (E_RNA) where: Base-Base interactions energy: -467.782 where: short stacking energy: -211.685 Base-Backbone interact. energy: -1.482 local terms energy: -211.275991 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -821.449818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.449818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.449818 (E_RNA) where: Base-Base interactions energy: -474.683 where: short stacking energy: -187.704 Base-Backbone interact. energy: -0.222 local terms energy: -211.544804 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -47.427 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -751.507069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.507069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.307069 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.517 local terms energy: -198.439408 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: -133.200 (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: 292 Temperature: 1.350000 Total energy: -690.609148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.609148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.809148 (E_RNA) where: Base-Base interactions energy: -383.255 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.311 local terms energy: -188.242356 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -25.107 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: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1041.463150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.463150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.663150 (E_RNA) where: Base-Base interactions energy: -626.299 where: short stacking energy: -255.434 Base-Backbone interact. energy: -2.243 local terms energy: -276.121944 where: bonds (distance) C4'-P energy: -50.946 bonds (distance) P-C4' energy: -55.620 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -70.055 Dist. restrs. and SS energy: -136.800 (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: 293 Temperature: 0.950000 Total energy: -1018.636914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.636914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.836914 (E_RNA) where: Base-Base interactions energy: -620.511 where: short stacking energy: -245.269 Base-Backbone interact. energy: -1.934 local terms energy: -259.391538 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -64.134 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -67.864 Dist. restrs. and SS energy: -136.800 (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: 293 Temperature: 1.000000 Total energy: -980.336072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.336072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.536072 (E_RNA) where: Base-Base interactions energy: -574.171 where: short stacking energy: -249.716 Base-Backbone interact. energy: -1.752 local terms energy: -267.613479 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -63.734 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -74.340 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -953.900662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.900662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.700662 (E_RNA) where: Base-Base interactions energy: -577.410 where: short stacking energy: -231.991 Base-Backbone interact. energy: -0.225 local terms energy: -243.066084 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -60.744 Dist. restrs. and SS energy: -133.200 (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: 293 Temperature: 1.100000 Total energy: -894.242944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.242944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.042944 (E_RNA) where: Base-Base interactions energy: -537.318 where: short stacking energy: -225.222 Base-Backbone interact. energy: -1.547 local terms energy: -222.178462 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -59.996 Dist. restrs. and SS energy: -133.200 (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: 293 Temperature: 1.150000 Total energy: -871.286989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.286989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.286989 (E_RNA) where: Base-Base interactions energy: -485.602 where: short stacking energy: -203.238 Base-Backbone interact. energy: 0.230 local terms energy: -250.915275 where: bonds (distance) C4'-P energy: -59.568 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -62.281 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -837.655290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.655290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.455290 (E_RNA) where: Base-Base interactions energy: -470.556 where: short stacking energy: -197.213 Base-Backbone interact. energy: 1.763 local terms energy: -235.662494 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -41.401 Dist. restrs. and SS energy: -133.200 (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: 293 Temperature: 1.250000 Total energy: -776.287196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.287196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.087196 (E_RNA) where: Base-Base interactions energy: -451.207 where: short stacking energy: -174.779 Base-Backbone interact. energy: -2.090 local terms energy: -189.790297 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: -133.200 (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: 293 Temperature: 1.300000 Total energy: -784.811471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.811471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.611471 (E_RNA) where: Base-Base interactions energy: -450.283 where: short stacking energy: -185.558 Base-Backbone interact. energy: -0.733 local terms energy: -200.594833 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -37.401 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: -133.200 (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: 293 Temperature: 1.350000 Total energy: -673.158327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.158327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.958327 (E_RNA) where: Base-Base interactions energy: -377.785 where: short stacking energy: -156.717 Base-Backbone interact. energy: -1.637 local terms energy: -187.536271 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -23.525 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: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1046.065068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.065068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.065068 (E_RNA) where: Base-Base interactions energy: -639.756 where: short stacking energy: -247.690 Base-Backbone interact. energy: -1.139 local terms energy: -270.170813 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -70.300 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -1000.480236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.480236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.680236 (E_RNA) where: Base-Base interactions energy: -607.498 where: short stacking energy: -257.320 Base-Backbone interact. energy: -1.301 local terms energy: -254.881562 where: bonds (distance) C4'-P energy: -48.232 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -66.615 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -978.364973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.364973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.964973 (E_RNA) where: Base-Base interactions energy: -587.944 where: short stacking energy: -234.445 Base-Backbone interact. energy: 1.260 local terms energy: -260.280155 where: bonds (distance) C4'-P energy: -56.753 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -57.082 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -56.222 Dist. restrs. and SS energy: -131.400 (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: 294 Temperature: 1.050000 Total energy: -962.722953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.722953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.922953 (E_RNA) where: Base-Base interactions energy: -556.732 where: short stacking energy: -221.080 Base-Backbone interact. energy: -2.234 local terms energy: -266.956894 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -59.272 flat angles C4'-P-C4' energy: -60.904 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -61.295 Dist. restrs. and SS energy: -136.800 (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: 294 Temperature: 1.100000 Total energy: -915.288945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.288945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.288945 (E_RNA) where: Base-Base interactions energy: -547.369 where: short stacking energy: -217.673 Base-Backbone interact. energy: 0.030 local terms energy: -232.949644 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -58.408 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -871.393185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.393185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.593185 (E_RNA) where: Base-Base interactions energy: -521.033 where: short stacking energy: -187.176 Base-Backbone interact. energy: 0.794 local terms energy: -214.353971 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -49.736 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: -136.800 (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: 294 Temperature: 1.200000 Total energy: -803.828977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.828977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.628977 (E_RNA) where: Base-Base interactions energy: -460.463 where: short stacking energy: -190.415 Base-Backbone interact. energy: -0.961 local terms energy: -209.205181 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: -133.200 (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: 294 Temperature: 1.250000 Total energy: -787.033757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.033757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.833757 (E_RNA) where: Base-Base interactions energy: -451.578 where: short stacking energy: -179.440 Base-Backbone interact. energy: 0.537 local terms energy: -202.792675 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: -133.200 (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: 294 Temperature: 1.300000 Total energy: -758.078961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.078961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.878961 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -178.343 Base-Backbone interact. energy: 0.740 local terms energy: -202.949922 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: -133.200 (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: 294 Temperature: 1.350000 Total energy: -652.917540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.917540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.117540 (E_RNA) where: Base-Base interactions energy: -366.908 where: short stacking energy: -148.700 Base-Backbone interact. energy: 4.624 local terms energy: -171.833484 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -24.632 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: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1052.237272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.237272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.237272 (E_RNA) where: Base-Base interactions energy: -638.542 where: short stacking energy: -240.124 Base-Backbone interact. energy: -0.469 local terms energy: -278.226273 where: bonds (distance) C4'-P energy: -52.178 bonds (distance) P-C4' energy: -55.486 flat angles C4'-P-C4' energy: -55.135 flat angles P-C4'-P energy: -45.930 tors. eta vs tors. theta energy: -69.497 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -1002.660600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.660600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.660600 (E_RNA) where: Base-Base interactions energy: -616.315 where: short stacking energy: -249.529 Base-Backbone interact. energy: -0.196 local terms energy: -251.149084 where: bonds (distance) C4'-P energy: -38.721 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -33.613 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -969.988005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.988005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.788005 (E_RNA) where: Base-Base interactions energy: -573.734 where: short stacking energy: -233.334 Base-Backbone interact. energy: -0.722 local terms energy: -262.331699 where: bonds (distance) C4'-P energy: -54.426 bonds (distance) P-C4' energy: -58.481 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -59.195 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -941.182391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.182391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.782391 (E_RNA) where: Base-Base interactions energy: -572.545 where: short stacking energy: -233.892 Base-Backbone interact. energy: -1.449 local terms energy: -235.788201 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: -131.400 (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: 295 Temperature: 1.100000 Total energy: -902.833629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.833629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.033629 (E_RNA) where: Base-Base interactions energy: -523.308 where: short stacking energy: -205.841 Base-Backbone interact. energy: 3.730 local terms energy: -246.455774 where: bonds (distance) C4'-P energy: -58.674 bonds (distance) P-C4' energy: -57.294 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -52.967 Dist. restrs. and SS energy: -136.800 (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: 295 Temperature: 1.150000 Total energy: -870.696776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.696776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.696776 (E_RNA) where: Base-Base interactions energy: -512.005 where: short stacking energy: -193.201 Base-Backbone interact. energy: -2.845 local terms energy: -220.846879 where: bonds (distance) C4'-P energy: -54.853 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -845.426284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.426284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.826284 (E_RNA) where: Base-Base interactions energy: -491.264 where: short stacking energy: -212.800 Base-Backbone interact. energy: -0.239 local terms energy: -224.323492 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -54.620 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -782.990117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.990117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.990117 (E_RNA) where: Base-Base interactions energy: -439.783 where: short stacking energy: -178.954 Base-Backbone interact. energy: -0.450 local terms energy: -207.756999 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -763.395755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.395755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.195755 (E_RNA) where: Base-Base interactions energy: -431.799 where: short stacking energy: -159.550 Base-Backbone interact. energy: 0.389 local terms energy: -198.785956 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: -133.200 (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: 295 Temperature: 1.350000 Total energy: -691.739592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.739592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.739592 (E_RNA) where: Base-Base interactions energy: -397.825 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.661 local terms energy: -167.253932 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -26.838 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: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1038.221050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.221050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.221050 (E_RNA) where: Base-Base interactions energy: -615.298 where: short stacking energy: -252.481 Base-Backbone interact. energy: -1.011 local terms energy: -286.912708 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -65.382 flat angles P-C4'-P energy: -47.658 tors. eta vs tors. theta energy: -70.824 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1013.648397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.648397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.848397 (E_RNA) where: Base-Base interactions energy: -604.706 where: short stacking energy: -242.285 Base-Backbone interact. energy: -1.197 local terms energy: -270.945370 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -60.253 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -42.023 tors. eta vs tors. theta energy: -69.069 Dist. restrs. and SS energy: -136.800 (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: 296 Temperature: 1.000000 Total energy: -976.133350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.133350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.333350 (E_RNA) where: Base-Base interactions energy: -589.305 where: short stacking energy: -250.084 Base-Backbone interact. energy: -0.349 local terms energy: -249.679237 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -58.919 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -65.688 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -945.067559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.067559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.867559 (E_RNA) where: Base-Base interactions energy: -558.826 where: short stacking energy: -218.263 Base-Backbone interact. energy: -1.071 local terms energy: -251.970251 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -61.240 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -38.891 tors. eta vs tors. theta energy: -56.149 Dist. restrs. and SS energy: -133.200 (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: 296 Temperature: 1.100000 Total energy: -906.264824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.264824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.064824 (E_RNA) where: Base-Base interactions energy: -543.761 where: short stacking energy: -216.049 Base-Backbone interact. energy: -0.633 local terms energy: -228.671613 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -65.665 Dist. restrs. and SS energy: -133.200 (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: 296 Temperature: 1.150000 Total energy: -863.877619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.877619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.877619 (E_RNA) where: Base-Base interactions energy: -515.255 where: short stacking energy: -183.027 Base-Backbone interact. energy: -0.625 local terms energy: -212.997349 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -788.916459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.916459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.716459 (E_RNA) where: Base-Base interactions energy: -439.280 where: short stacking energy: -175.543 Base-Backbone interact. energy: 2.136 local terms energy: -218.571717 where: bonds (distance) C4'-P energy: -59.036 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: -133.200 (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: 296 Temperature: 1.250000 Total energy: -862.992430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.992430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.792430 (E_RNA) where: Base-Base interactions energy: -495.667 where: short stacking energy: -216.751 Base-Backbone interact. energy: 0.254 local terms energy: -234.379671 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: -133.200 (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: 296 Temperature: 1.300000 Total energy: -753.010171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.010171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.010171 (E_RNA) where: Base-Base interactions energy: -413.101 where: short stacking energy: -169.698 Base-Backbone interact. energy: -0.022 local terms energy: -204.886829 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: -135.000 (S_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: 296 Temperature: 1.350000 Total energy: -664.343898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.343898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.743898 (E_RNA) where: Base-Base interactions energy: -373.583 where: short stacking energy: -148.202 Base-Backbone interact. energy: -1.117 local terms energy: -169.043714 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -31.497 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: 297 Temperature: 0.900000 Total energy: -1028.686001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.686001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.686001 (E_RNA) where: Base-Base interactions energy: -609.414 where: short stacking energy: -249.014 Base-Backbone interact. energy: -1.877 local terms energy: -282.394763 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -58.691 flat angles C4'-P-C4' energy: -64.859 flat angles P-C4'-P energy: -43.598 tors. eta vs tors. theta energy: -66.819 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1034.413605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.413605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.413605 (E_RNA) where: Base-Base interactions energy: -634.134 where: short stacking energy: -253.024 Base-Backbone interact. energy: 1.201 local terms energy: -266.480961 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -57.316 flat angles C4'-P-C4' energy: -57.095 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: -135.000 (S_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: 297 Temperature: 1.000000 Total energy: -982.487834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.487834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.687834 (E_RNA) where: Base-Base interactions energy: -597.892 where: short stacking energy: -234.629 Base-Backbone interact. energy: -1.042 local terms energy: -246.754233 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -71.156 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -978.646629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.646629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.646629 (E_RNA) where: Base-Base interactions energy: -576.842 where: short stacking energy: -239.766 Base-Backbone interact. energy: -1.861 local terms energy: -264.943749 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -59.598 flat angles P-C4'-P energy: -42.072 tors. eta vs tors. theta energy: -74.798 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -911.898995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.898995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.898995 (E_RNA) where: Base-Base interactions energy: -532.179 where: short stacking energy: -214.978 Base-Backbone interact. energy: -0.468 local terms energy: -244.252008 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -870.114927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.114927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.714927 (E_RNA) where: Base-Base interactions energy: -501.279 where: short stacking energy: -185.277 Base-Backbone interact. energy: -0.989 local terms energy: -236.446566 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -50.828 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -54.090 Dist. restrs. and SS energy: -131.400 (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: 297 Temperature: 1.200000 Total energy: -783.985147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.985147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.985147 (E_RNA) where: Base-Base interactions energy: -440.635 where: short stacking energy: -191.318 Base-Backbone interact. energy: -0.102 local terms energy: -208.248015 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -784.826872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.826872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.826872 (E_RNA) where: Base-Base interactions energy: -445.252 where: short stacking energy: -181.401 Base-Backbone interact. energy: -0.707 local terms energy: -203.867415 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -769.152923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.152923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.152923 (E_RNA) where: Base-Base interactions energy: -434.203 where: short stacking energy: -175.674 Base-Backbone interact. energy: 1.167 local terms energy: -201.116710 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -50.331 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: -135.000 (S_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: 297 Temperature: 1.350000 Total energy: -664.503310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.503310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.703310 (E_RNA) where: Base-Base interactions energy: -363.728 where: short stacking energy: -135.106 Base-Backbone interact. energy: -1.849 local terms energy: -180.126409 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -21.928 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: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1055.263663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.263663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.263663 (E_RNA) where: Base-Base interactions energy: -644.585 where: short stacking energy: -245.375 Base-Backbone interact. energy: -1.167 local terms energy: -274.511520 where: bonds (distance) C4'-P energy: -56.368 bonds (distance) P-C4' energy: -59.147 flat angles C4'-P-C4' energy: -57.444 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -65.935 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -1019.105042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.105042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.105042 (E_RNA) where: Base-Base interactions energy: -613.698 where: short stacking energy: -232.780 Base-Backbone interact. energy: -1.165 local terms energy: -269.242106 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -59.908 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -70.751 Dist. restrs. and SS energy: -135.000 (S_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: 298 Temperature: 1.000000 Total energy: -987.986765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.986765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.586765 (E_RNA) where: Base-Base interactions energy: -599.462 where: short stacking energy: -236.274 Base-Backbone interact. energy: -1.147 local terms energy: -255.977728 where: bonds (distance) C4'-P energy: -57.315 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -57.588 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -66.541 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -989.867825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.867825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.867825 (E_RNA) where: Base-Base interactions energy: -589.288 where: short stacking energy: -244.509 Base-Backbone interact. energy: 0.349 local terms energy: -265.929053 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -57.007 flat angles P-C4'-P energy: -37.865 tors. eta vs tors. theta energy: -67.232 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -901.258319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.258319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.258319 (E_RNA) where: Base-Base interactions energy: -532.054 where: short stacking energy: -209.765 Base-Backbone interact. energy: -1.296 local terms energy: -232.907813 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -58.246 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -902.190625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.190625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.390625 (E_RNA) where: Base-Base interactions energy: -510.119 where: short stacking energy: -222.148 Base-Backbone interact. energy: -0.540 local terms energy: -254.731550 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -54.933 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -64.413 Dist. restrs. and SS energy: -136.800 (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: 298 Temperature: 1.200000 Total energy: -816.800910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.800910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.600910 (E_RNA) where: Base-Base interactions energy: -461.209 where: short stacking energy: -183.436 Base-Backbone interact. energy: -0.592 local terms energy: -221.799329 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: -133.200 (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: 298 Temperature: 1.250000 Total energy: -763.389491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.389491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.189491 (E_RNA) where: Base-Base interactions energy: -431.607 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.815 local terms energy: -197.767463 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -48.127 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -33.180 Dist. restrs. and SS energy: -133.200 (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: 298 Temperature: 1.300000 Total energy: -773.046185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.046185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.046185 (E_RNA) where: Base-Base interactions energy: -438.360 where: short stacking energy: -179.820 Base-Backbone interact. energy: 0.156 local terms energy: -199.841867 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -49.608 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: -135.000 (S_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: 298 Temperature: 1.350000 Total energy: -657.706503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.706503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.706503 (E_RNA) where: Base-Base interactions energy: -352.856 where: short stacking energy: -133.137 Base-Backbone interact. energy: 2.398 local terms energy: -190.248368 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -22.936 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: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1051.041319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.041319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.241319 (E_RNA) where: Base-Base interactions energy: -649.133 where: short stacking energy: -251.848 Base-Backbone interact. energy: -0.801 local terms energy: -264.307990 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -57.071 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -65.907 Dist. restrs. and SS energy: -136.800 (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: 299 Temperature: 0.950000 Total energy: -1011.175998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.175998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.175998 (E_RNA) where: Base-Base interactions energy: -603.908 where: short stacking energy: -238.546 Base-Backbone interact. energy: -0.706 local terms energy: -271.561716 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -52.935 flat angles C4'-P-C4' energy: -62.068 flat angles P-C4'-P energy: -49.102 tors. eta vs tors. theta energy: -62.661 Dist. restrs. and SS energy: -135.000 (S_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: 299 Temperature: 1.000000 Total energy: -1011.731229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.731229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.931229 (E_RNA) where: Base-Base interactions energy: -600.471 where: short stacking energy: -231.645 Base-Backbone interact. energy: -1.535 local terms energy: -272.925367 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -67.199 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -959.572803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.572803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.572803 (E_RNA) where: Base-Base interactions energy: -565.412 where: short stacking energy: -225.958 Base-Backbone interact. energy: -0.542 local terms energy: -258.618585 where: bonds (distance) C4'-P energy: -53.916 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -61.507 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -920.177849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.177849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.177849 (E_RNA) where: Base-Base interactions energy: -551.759 where: short stacking energy: -224.199 Base-Backbone interact. energy: 5.469 local terms energy: -238.887665 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -64.292 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -870.692788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.692788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.292788 (E_RNA) where: Base-Base interactions energy: -508.710 where: short stacking energy: -215.659 Base-Backbone interact. energy: -1.987 local terms energy: -228.595798 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: -131.400 (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: 299 Temperature: 1.200000 Total energy: -797.605824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.605824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.205824 (E_RNA) where: Base-Base interactions energy: -466.295 where: short stacking energy: -186.134 Base-Backbone interact. energy: 0.225 local terms energy: -200.136268 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -746.082346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.082346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.682346 (E_RNA) where: Base-Base interactions energy: -425.657 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.030 local terms energy: -188.995370 where: bonds (distance) C4'-P energy: -55.982 bonds (distance) P-C4' energy: -48.121 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: -131.400 (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: 299 Temperature: 1.300000 Total energy: -770.639059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.639059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.439059 (E_RNA) where: Base-Base interactions energy: -435.826 where: short stacking energy: -167.690 Base-Backbone interact. energy: -1.395 local terms energy: -200.218391 where: bonds (distance) C4'-P energy: -48.592 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: -133.200 (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: 299 Temperature: 1.350000 Total energy: -671.192489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.192489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.792489 (E_RNA) where: Base-Base interactions energy: -369.362 where: short stacking energy: -150.001 Base-Backbone interact. energy: 1.692 local terms energy: -181.122089 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -35.991 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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1067.005233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.005233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.205233 (E_RNA) where: Base-Base interactions energy: -656.182 where: short stacking energy: -254.135 Base-Backbone interact. energy: -1.813 local terms energy: -272.210677 where: bonds (distance) C4'-P energy: -55.635 bonds (distance) P-C4' energy: -52.220 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -40.123 tors. eta vs tors. theta energy: -62.994 Dist. restrs. and SS energy: -136.800 (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: 300 Temperature: 0.950000 Total energy: -1005.513227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.513227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.313227 (E_RNA) where: Base-Base interactions energy: -606.566 where: short stacking energy: -239.885 Base-Backbone interact. energy: -0.762 local terms energy: -264.984485 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -64.058 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -970.979769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.979769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.979769 (E_RNA) where: Base-Base interactions energy: -571.714 where: short stacking energy: -241.544 Base-Backbone interact. energy: -0.167 local terms energy: -264.098296 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -61.445 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -68.017 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -940.004460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.004460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.004460 (E_RNA) where: Base-Base interactions energy: -545.820 where: short stacking energy: -217.097 Base-Backbone interact. energy: -0.443 local terms energy: -258.741516 where: bonds (distance) C4'-P energy: -50.554 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -51.891 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -63.525 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -947.424060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.424060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.424060 (E_RNA) where: Base-Base interactions energy: -565.733 where: short stacking energy: -214.310 Base-Backbone interact. energy: -1.529 local terms energy: -245.161813 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -53.407 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -888.422563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.422563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.222563 (E_RNA) where: Base-Base interactions energy: -529.299 where: short stacking energy: -215.106 Base-Backbone interact. energy: 2.461 local terms energy: -228.384092 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: -133.200 (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: 300 Temperature: 1.200000 Total energy: -801.838819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.838819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.838819 (E_RNA) where: Base-Base interactions energy: -443.129 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.545 local terms energy: -223.164666 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -51.839 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -807.257081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.257081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.057081 (E_RNA) where: Base-Base interactions energy: -464.841 where: short stacking energy: -174.016 Base-Backbone interact. energy: -0.611 local terms energy: -208.605558 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -53.642 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: -133.200 (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: 300 Temperature: 1.300000 Total energy: -792.855495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.855495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.655495 (E_RNA) where: Base-Base interactions energy: -464.175 where: short stacking energy: -196.779 Base-Backbone interact. energy: -1.632 local terms energy: -193.848354 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -52.310 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: -133.200 (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: 300 Temperature: 1.350000 Total energy: -691.211957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.211957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.811957 (E_RNA) where: Base-Base interactions energy: -376.407 where: short stacking energy: -147.678 Base-Backbone interact. energy: -0.998 local terms energy: -191.406303 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -33.484 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: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1063.088731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.088731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.088731 (E_RNA) where: Base-Base interactions energy: -647.703 where: short stacking energy: -242.753 Base-Backbone interact. energy: -1.681 local terms energy: -278.704986 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -59.226 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -70.624 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -998.009289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.009289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.209289 (E_RNA) where: Base-Base interactions energy: -594.489 where: short stacking energy: -235.173 Base-Backbone interact. energy: -0.099 local terms energy: -266.621761 where: bonds (distance) C4'-P energy: -53.388 bonds (distance) P-C4' energy: -57.280 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -64.790 Dist. restrs. and SS energy: -136.800 (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: 301 Temperature: 1.000000 Total energy: -990.841335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.841335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.841335 (E_RNA) where: Base-Base interactions energy: -579.622 where: short stacking energy: -220.635 Base-Backbone interact. energy: -0.737 local terms energy: -275.481542 where: bonds (distance) C4'-P energy: -63.940 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -66.830 Dist. restrs. and SS energy: -135.000 (S_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: 301 Temperature: 1.050000 Total energy: -949.170579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.170579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.170579 (E_RNA) where: Base-Base interactions energy: -566.545 where: short stacking energy: -234.316 Base-Backbone interact. energy: -0.863 local terms energy: -246.763149 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -54.232 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -61.288 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -902.260317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.260317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.260317 (E_RNA) where: Base-Base interactions energy: -520.241 where: short stacking energy: -217.381 Base-Backbone interact. energy: 0.678 local terms energy: -247.696958 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -56.021 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -55.332 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -903.463685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.463685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.463685 (E_RNA) where: Base-Base interactions energy: -542.827 where: short stacking energy: -216.439 Base-Backbone interact. energy: -1.132 local terms energy: -224.505108 where: bonds (distance) C4'-P energy: -49.865 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -62.711 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -791.593126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.593126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.193126 (E_RNA) where: Base-Base interactions energy: -449.501 where: short stacking energy: -170.656 Base-Backbone interact. energy: 0.695 local terms energy: -211.386541 where: bonds (distance) C4'-P energy: -53.876 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -819.223199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.223199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.823199 (E_RNA) where: Base-Base interactions energy: -471.727 where: short stacking energy: -188.303 Base-Backbone interact. energy: -0.488 local terms energy: -215.608179 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -53.757 Dist. restrs. and SS energy: -131.400 (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: 301 Temperature: 1.300000 Total energy: -757.816375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.816375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.016375 (E_RNA) where: Base-Base interactions energy: -421.794 where: short stacking energy: -164.739 Base-Backbone interact. energy: -2.396 local terms energy: -205.826525 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: -127.800 (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: 301 Temperature: 1.350000 Total energy: -675.560660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.560660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.960660 (E_RNA) where: Base-Base interactions energy: -375.042 where: short stacking energy: -143.487 Base-Backbone interact. energy: -1.108 local terms energy: -178.811078 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -50.979 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -19.623 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: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1062.878017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.878017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.878017 (E_RNA) where: Base-Base interactions energy: -648.730 where: short stacking energy: -237.837 Base-Backbone interact. energy: -1.705 local terms energy: -277.443557 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -53.304 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -72.752 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -996.348854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.348854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.148854 (E_RNA) where: Base-Base interactions energy: -587.124 where: short stacking energy: -230.783 Base-Backbone interact. energy: -1.294 local terms energy: -274.730965 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -58.124 flat angles C4'-P-C4' energy: -63.332 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -63.619 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1012.198026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.198026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.398026 (E_RNA) where: Base-Base interactions energy: -619.910 where: short stacking energy: -237.597 Base-Backbone interact. energy: -1.570 local terms energy: -253.918036 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -63.439 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -63.102 Dist. restrs. and SS energy: -136.800 (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: 302 Temperature: 1.050000 Total energy: -948.776444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.776444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.576444 (E_RNA) where: Base-Base interactions energy: -556.455 where: short stacking energy: -237.894 Base-Backbone interact. energy: -0.228 local terms energy: -258.893559 where: bonds (distance) C4'-P energy: -47.153 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -70.738 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -890.163252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.163252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.363252 (E_RNA) where: Base-Base interactions energy: -515.234 where: short stacking energy: -207.573 Base-Backbone interact. energy: 1.835 local terms energy: -239.963784 where: bonds (distance) C4'-P energy: -57.663 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -54.669 Dist. restrs. and SS energy: -136.800 (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: 302 Temperature: 1.150000 Total energy: -877.151270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.151270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.751270 (E_RNA) where: Base-Base interactions energy: -511.297 where: short stacking energy: -207.441 Base-Backbone interact. energy: -2.541 local terms energy: -231.913238 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -62.172 Dist. restrs. and SS energy: -131.400 (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: 302 Temperature: 1.200000 Total energy: -866.296557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.296557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.896557 (E_RNA) where: Base-Base interactions energy: -494.539 where: short stacking energy: -207.164 Base-Backbone interact. energy: 0.273 local terms energy: -240.630239 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -63.814 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: -131.400 (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: 302 Temperature: 1.250000 Total energy: -808.079529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.079529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.879529 (E_RNA) where: Base-Base interactions energy: -461.586 where: short stacking energy: -188.313 Base-Backbone interact. energy: -0.139 local terms energy: -213.154388 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -38.375 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: -133.200 (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: 302 Temperature: 1.300000 Total energy: -727.245265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.245265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.445265 (E_RNA) where: Base-Base interactions energy: -415.524 where: short stacking energy: -161.445 Base-Backbone interact. energy: 0.583 local terms energy: -175.504515 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: -136.800 (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: 302 Temperature: 1.350000 Total energy: -673.430458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.430458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.430458 (E_RNA) where: Base-Base interactions energy: -379.790 where: short stacking energy: -159.515 Base-Backbone interact. energy: 0.202 local terms energy: -176.842949 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -36.693 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: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1048.858335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.858335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.058335 (E_RNA) where: Base-Base interactions energy: -637.672 where: short stacking energy: -235.989 Base-Backbone interact. energy: 0.506 local terms energy: -274.892100 where: bonds (distance) C4'-P energy: -56.693 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -57.656 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -74.856 Dist. restrs. and SS energy: -136.800 (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: 303 Temperature: 0.950000 Total energy: -1005.793393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.793393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.993393 (E_RNA) where: Base-Base interactions energy: -597.257 where: short stacking energy: -240.269 Base-Backbone interact. energy: 0.322 local terms energy: -272.058324 where: bonds (distance) C4'-P energy: -53.342 bonds (distance) P-C4' energy: -53.644 flat angles C4'-P-C4' energy: -60.445 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -67.607 Dist. restrs. and SS energy: -136.800 (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: 303 Temperature: 1.000000 Total energy: -972.402699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.402699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.402699 (E_RNA) where: Base-Base interactions energy: -591.863 where: short stacking energy: -220.401 Base-Backbone interact. energy: -0.970 local terms energy: -244.568942 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -50.206 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -56.957 Dist. restrs. and SS energy: -135.000 (S_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: 303 Temperature: 1.050000 Total energy: -937.365633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.365633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.365633 (E_RNA) where: Base-Base interactions energy: -558.033 where: short stacking energy: -233.506 Base-Backbone interact. energy: 2.755 local terms energy: -247.087581 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -65.369 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -939.861170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.861170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.061170 (E_RNA) where: Base-Base interactions energy: -565.604 where: short stacking energy: -209.102 Base-Backbone interact. energy: -0.822 local terms energy: -236.634558 where: bonds (distance) C4'-P energy: -48.401 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: -136.800 (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: 303 Temperature: 1.150000 Total energy: -864.962949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.962949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.762949 (E_RNA) where: Base-Base interactions energy: -503.644 where: short stacking energy: -195.020 Base-Backbone interact. energy: -1.406 local terms energy: -226.712769 where: bonds (distance) C4'-P energy: -50.418 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -48.303 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -55.556 Dist. restrs. and SS energy: -133.200 (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: 303 Temperature: 1.200000 Total energy: -877.294129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.294129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.494129 (E_RNA) where: Base-Base interactions energy: -507.847 where: short stacking energy: -219.169 Base-Backbone interact. energy: -0.236 local terms energy: -232.411079 where: bonds (distance) C4'-P energy: -52.896 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -52.828 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -55.384 Dist. restrs. and SS energy: -136.800 (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: 303 Temperature: 1.250000 Total energy: -801.763571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.763571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.563571 (E_RNA) where: Base-Base interactions energy: -455.808 where: short stacking energy: -189.260 Base-Backbone interact. energy: -1.606 local terms energy: -211.149313 where: bonds (distance) C4'-P energy: -43.275 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: -133.200 (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: 303 Temperature: 1.300000 Total energy: -769.616000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.616000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.816000 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -156.797 Base-Backbone interact. energy: -2.479 local terms energy: -216.914784 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: -136.800 (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: 303 Temperature: 1.350000 Total energy: -699.869351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.869351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.069351 (E_RNA) where: Base-Base interactions energy: -394.334 where: short stacking energy: -156.644 Base-Backbone interact. energy: 0.334 local terms energy: -187.069437 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -39.754 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: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1047.672770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.672770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.872770 (E_RNA) where: Base-Base interactions energy: -640.239 where: short stacking energy: -247.030 Base-Backbone interact. energy: -0.548 local terms energy: -270.086649 where: bonds (distance) C4'-P energy: -53.020 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -56.457 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -69.471 Dist. restrs. and SS energy: -136.800 (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: 304 Temperature: 0.950000 Total energy: -1008.437619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.437619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.637619 (E_RNA) where: Base-Base interactions energy: -595.994 where: short stacking energy: -243.732 Base-Backbone interact. energy: 0.700 local terms energy: -276.343892 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -57.357 flat angles C4'-P-C4' energy: -61.831 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -73.672 Dist. restrs. and SS energy: -136.800 (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: 304 Temperature: 1.000000 Total energy: -981.608482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.608482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.608482 (E_RNA) where: Base-Base interactions energy: -594.546 where: short stacking energy: -225.002 Base-Backbone interact. energy: -1.094 local terms energy: -250.968036 where: bonds (distance) C4'-P energy: -60.040 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -64.235 Dist. restrs. and SS energy: -135.000 (S_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: 304 Temperature: 1.050000 Total energy: -926.166667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.166667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.166667 (E_RNA) where: Base-Base interactions energy: -551.958 where: short stacking energy: -230.095 Base-Backbone interact. energy: -1.638 local terms energy: -237.571414 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -56.121 flat angles C4'-P-C4' energy: -48.121 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -61.209 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -910.565918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.565918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.565918 (E_RNA) where: Base-Base interactions energy: -531.204 where: short stacking energy: -207.238 Base-Backbone interact. energy: -0.396 local terms energy: -243.966113 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -61.084 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -848.248975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.248975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.048975 (E_RNA) where: Base-Base interactions energy: -488.116 where: short stacking energy: -187.848 Base-Backbone interact. energy: -1.179 local terms energy: -225.754618 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -57.331 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -53.598 Dist. restrs. and SS energy: -133.200 (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: -812.378080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.378080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.578080 (E_RNA) where: Base-Base interactions energy: -465.288 where: short stacking energy: -197.003 Base-Backbone interact. energy: -1.050 local terms energy: -209.239871 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -841.481094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.481094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.481094 (E_RNA) where: Base-Base interactions energy: -484.422 where: short stacking energy: -210.682 Base-Backbone interact. energy: 1.354 local terms energy: -223.413087 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: -135.000 (S_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: 304 Temperature: 1.300000 Total energy: -777.768301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.768301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.568301 (E_RNA) where: Base-Base interactions energy: -441.935 where: short stacking energy: -182.536 Base-Backbone interact. energy: 0.407 local terms energy: -203.040648 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: -133.200 (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: 304 Temperature: 1.350000 Total energy: -684.130365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.130365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.530365 (E_RNA) where: Base-Base interactions energy: -380.891 where: short stacking energy: -149.551 Base-Backbone interact. energy: 0.335 local terms energy: -182.974551 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -23.291 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: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1037.856809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.856809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.856809 (E_RNA) where: Base-Base interactions energy: -621.102 where: short stacking energy: -258.738 Base-Backbone interact. energy: 0.150 local terms energy: -281.904763 where: bonds (distance) C4'-P energy: -55.639 bonds (distance) P-C4' energy: -58.596 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -68.978 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -996.997709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.997709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.997709 (E_RNA) where: Base-Base interactions energy: -598.671 where: short stacking energy: -241.148 Base-Backbone interact. energy: -0.863 local terms energy: -262.463179 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -59.535 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -69.458 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -970.756085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.756085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.956085 (E_RNA) where: Base-Base interactions energy: -588.723 where: short stacking energy: -228.596 Base-Backbone interact. energy: -1.760 local terms energy: -243.473523 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -59.336 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -960.974555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.974555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.174555 (E_RNA) where: Base-Base interactions energy: -571.296 where: short stacking energy: -223.043 Base-Backbone interact. energy: -1.071 local terms energy: -251.807277 where: bonds (distance) C4'-P energy: -48.500 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -62.936 Dist. restrs. and SS energy: -136.800 (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: 305 Temperature: 1.100000 Total energy: -857.386109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.386109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.586109 (E_RNA) where: Base-Base interactions energy: -477.282 where: short stacking energy: -209.085 Base-Backbone interact. energy: 0.021 local terms energy: -243.324514 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -58.325 Dist. restrs. and SS energy: -136.800 (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: 305 Temperature: 1.150000 Total energy: -845.737929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.737929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.537929 (E_RNA) where: Base-Base interactions energy: -504.460 where: short stacking energy: -195.954 Base-Backbone interact. energy: -0.985 local terms energy: -207.093277 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: -133.200 (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: 305 Temperature: 1.200000 Total energy: -843.514818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.514818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.514818 (E_RNA) where: Base-Base interactions energy: -486.059 where: short stacking energy: -191.430 Base-Backbone interact. energy: -2.158 local terms energy: -220.298380 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -58.908 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -856.780704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.780704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.980704 (E_RNA) where: Base-Base interactions energy: -503.552 where: short stacking energy: -188.544 Base-Backbone interact. energy: -0.869 local terms energy: -215.559892 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -52.342 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: -136.800 (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: 305 Temperature: 1.300000 Total energy: -786.806595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.806595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.806595 (E_RNA) where: Base-Base interactions energy: -451.967 where: short stacking energy: -184.693 Base-Backbone interact. energy: -0.695 local terms energy: -199.144178 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -694.640341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.640341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.040341 (E_RNA) where: Base-Base interactions energy: -378.638 where: short stacking energy: -151.432 Base-Backbone interact. energy: -2.060 local terms energy: -193.341856 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -53.671 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -25.722 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: 306 Temperature: 0.900000 Total energy: -1022.950241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.950241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.150241 (E_RNA) where: Base-Base interactions energy: -588.971 where: short stacking energy: -240.199 Base-Backbone interact. energy: -2.133 local terms energy: -295.046280 where: bonds (distance) C4'-P energy: -58.923 bonds (distance) P-C4' energy: -61.737 flat angles C4'-P-C4' energy: -66.496 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -70.397 Dist. restrs. and SS energy: -136.800 (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: 306 Temperature: 0.950000 Total energy: -1036.167993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.167993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.167993 (E_RNA) where: Base-Base interactions energy: -639.145 where: short stacking energy: -251.212 Base-Backbone interact. energy: -0.798 local terms energy: -261.224903 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -70.269 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -957.827561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.827561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.827561 (E_RNA) where: Base-Base interactions energy: -569.477 where: short stacking energy: -239.464 Base-Backbone interact. energy: -1.398 local terms energy: -251.953213 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -57.804 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -935.674233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.674233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.474233 (E_RNA) where: Base-Base interactions energy: -544.578 where: short stacking energy: -216.115 Base-Backbone interact. energy: 3.253 local terms energy: -261.149527 where: bonds (distance) C4'-P energy: -62.010 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -63.972 Dist. restrs. and SS energy: -133.200 (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: 306 Temperature: 1.100000 Total energy: -831.632929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.632929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.832929 (E_RNA) where: Base-Base interactions energy: -466.455 where: short stacking energy: -178.035 Base-Backbone interact. energy: -0.560 local terms energy: -227.817405 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -52.754 flat angles C4'-P-C4' energy: -51.538 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: -136.800 (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: 306 Temperature: 1.150000 Total energy: -843.223295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.223295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.023295 (E_RNA) where: Base-Base interactions energy: -477.913 where: short stacking energy: -192.813 Base-Backbone interact. energy: -0.355 local terms energy: -231.755164 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -55.257 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: -133.200 (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: 306 Temperature: 1.200000 Total energy: -823.670073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.670073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.270073 (E_RNA) where: Base-Base interactions energy: -488.612 where: short stacking energy: -180.200 Base-Backbone interact. energy: -0.873 local terms energy: -202.785268 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -795.326764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.326764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.126764 (E_RNA) where: Base-Base interactions energy: -439.750 where: short stacking energy: -175.420 Base-Backbone interact. energy: 0.209 local terms energy: -222.585327 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -37.173 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: -133.200 (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: 306 Temperature: 1.300000 Total energy: -754.829696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.829696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.429696 (E_RNA) where: Base-Base interactions energy: -420.333 where: short stacking energy: -158.505 Base-Backbone interact. energy: -3.461 local terms energy: -199.635888 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -31.332 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -685.157528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.157528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157528 (E_RNA) where: Base-Base interactions energy: -371.201 where: short stacking energy: -152.184 Base-Backbone interact. energy: 1.768 local terms energy: -189.724579 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -36.918 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: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1032.018720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.018720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.218720 (E_RNA) where: Base-Base interactions energy: -616.366 where: short stacking energy: -262.427 Base-Backbone interact. energy: -1.149 local terms energy: -277.703311 where: bonds (distance) C4'-P energy: -57.742 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -73.188 Dist. restrs. and SS energy: -136.800 (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: 307 Temperature: 0.950000 Total energy: -1035.582797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.582797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.582797 (E_RNA) where: Base-Base interactions energy: -632.262 where: short stacking energy: -243.259 Base-Backbone interact. energy: -0.947 local terms energy: -267.373852 where: bonds (distance) C4'-P energy: -54.127 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -68.513 Dist. restrs. and SS energy: -135.000 (S_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: 307 Temperature: 1.000000 Total energy: -959.992388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.992388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.992388 (E_RNA) where: Base-Base interactions energy: -571.136 where: short stacking energy: -231.467 Base-Backbone interact. energy: -0.225 local terms energy: -253.630915 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -58.634 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -65.729 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -921.008822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.008822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.808822 (E_RNA) where: Base-Base interactions energy: -556.802 where: short stacking energy: -219.959 Base-Backbone interact. energy: -0.512 local terms energy: -230.494333 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -58.534 Dist. restrs. and SS energy: -133.200 (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: 307 Temperature: 1.100000 Total energy: -822.557957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.557957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.557957 (E_RNA) where: Base-Base interactions energy: -454.766 where: short stacking energy: -176.558 Base-Backbone interact. energy: -0.401 local terms energy: -232.391308 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -53.995 flat angles P-C4'-P energy: -35.631 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -831.641936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.641936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.441936 (E_RNA) where: Base-Base interactions energy: -476.629 where: short stacking energy: -189.663 Base-Backbone interact. energy: 0.459 local terms energy: -222.271403 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -46.846 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: -133.200 (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: 307 Temperature: 1.200000 Total energy: -813.642195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.642195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.442195 (E_RNA) where: Base-Base interactions energy: -464.314 where: short stacking energy: -194.983 Base-Backbone interact. energy: -0.708 local terms energy: -215.420460 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: -133.200 (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: 307 Temperature: 1.250000 Total energy: -784.847758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.847758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.047758 (E_RNA) where: Base-Base interactions energy: -437.917 where: short stacking energy: -183.609 Base-Backbone interact. energy: -1.150 local terms energy: -208.981052 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -766.067722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.067722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.667722 (E_RNA) where: Base-Base interactions energy: -437.171 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.842 local terms energy: -196.655331 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -744.670902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.670902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.470902 (E_RNA) where: Base-Base interactions energy: -410.479 where: short stacking energy: -148.658 Base-Backbone interact. energy: 1.943 local terms energy: -202.934587 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: -133.200 (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: 308 Temperature: 0.900000 Total energy: -1040.467939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.467939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.267939 (E_RNA) where: Base-Base interactions energy: -626.363 where: short stacking energy: -247.841 Base-Backbone interact. energy: 0.001 local terms energy: -280.906167 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -68.434 flat angles P-C4'-P energy: -37.891 tors. eta vs tors. theta energy: -67.349 Dist. restrs. and SS energy: -133.200 (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: 308 Temperature: 0.950000 Total energy: -1023.858937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.858937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.058937 (E_RNA) where: Base-Base interactions energy: -620.022 where: short stacking energy: -259.020 Base-Backbone interact. energy: 0.604 local terms energy: -267.641468 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -50.076 flat angles C4'-P-C4' energy: -60.439 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -70.473 Dist. restrs. and SS energy: -136.800 (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: 308 Temperature: 1.000000 Total energy: -971.511563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.511563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.311563 (E_RNA) where: Base-Base interactions energy: -567.727 where: short stacking energy: -229.528 Base-Backbone interact. energy: -0.857 local terms energy: -269.728140 where: bonds (distance) C4'-P energy: -63.667 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -53.706 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -67.057 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -965.992404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.992404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.792404 (E_RNA) where: Base-Base interactions energy: -586.412 where: short stacking energy: -228.955 Base-Backbone interact. energy: 0.567 local terms energy: -246.947584 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -65.814 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -58.072 Dist. restrs. and SS energy: -133.200 (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: 308 Temperature: 1.100000 Total energy: -847.221880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.221880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.821880 (E_RNA) where: Base-Base interactions energy: -497.621 where: short stacking energy: -213.114 Base-Backbone interact. energy: -0.902 local terms energy: -217.298557 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -786.403990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.403990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.003990 (E_RNA) where: Base-Base interactions energy: -453.940 where: short stacking energy: -165.861 Base-Backbone interact. energy: -0.846 local terms energy: -200.218275 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: -131.400 (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: 308 Temperature: 1.200000 Total energy: -819.186671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.186671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.786671 (E_RNA) where: Base-Base interactions energy: -480.249 where: short stacking energy: -188.908 Base-Backbone interact. energy: -0.274 local terms energy: -207.263311 where: bonds (distance) C4'-P energy: -37.533 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -796.123015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.123015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.323015 (E_RNA) where: Base-Base interactions energy: -471.221 where: short stacking energy: -203.669 Base-Backbone interact. energy: 1.670 local terms energy: -198.771703 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -48.954 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: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -718.940285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.940285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.140285 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -151.618 Base-Backbone interact. energy: 9.926 local terms energy: -183.557860 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -48.881 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -24.736 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -736.003339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.003339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.003339 (E_RNA) where: Base-Base interactions energy: -408.381 where: short stacking energy: -146.133 Base-Backbone interact. energy: 2.598 local terms energy: -195.220050 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -31.243 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1045.405698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.405698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.605698 (E_RNA) where: Base-Base interactions energy: -628.739 where: short stacking energy: -236.208 Base-Backbone interact. energy: -0.761 local terms energy: -279.106113 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -52.435 flat angles C4'-P-C4' energy: -56.949 flat angles P-C4'-P energy: -46.717 tors. eta vs tors. theta energy: -69.688 Dist. restrs. and SS energy: -136.800 (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: 309 Temperature: 0.950000 Total energy: -1023.545227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.545227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.345227 (E_RNA) where: Base-Base interactions energy: -621.064 where: short stacking energy: -237.934 Base-Backbone interact. energy: -0.366 local terms energy: -268.914568 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -55.221 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -66.049 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -973.313102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.313102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.113102 (E_RNA) where: Base-Base interactions energy: -580.265 where: short stacking energy: -250.564 Base-Backbone interact. energy: 0.133 local terms energy: -259.980707 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -71.255 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -958.472487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.472487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.472487 (E_RNA) where: Base-Base interactions energy: -580.575 where: short stacking energy: -227.948 Base-Backbone interact. energy: -0.667 local terms energy: -242.230451 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -55.110 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -54.853 Dist. restrs. and SS energy: -135.000 (S_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: 309 Temperature: 1.100000 Total energy: -848.016285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.016285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.216285 (E_RNA) where: Base-Base interactions energy: -480.636 where: short stacking energy: -199.651 Base-Backbone interact. energy: -1.064 local terms energy: -229.516277 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: -136.800 (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: 309 Temperature: 1.150000 Total energy: -860.682546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.682546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.682546 (E_RNA) where: Base-Base interactions energy: -484.747 where: short stacking energy: -198.265 Base-Backbone interact. energy: 0.346 local terms energy: -241.281882 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -57.043 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -778.833985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.833985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.833985 (E_RNA) where: Base-Base interactions energy: -451.002 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.990 local terms energy: -191.841916 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: -135.000 (S_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: 309 Temperature: 1.250000 Total energy: -795.806932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.806932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.806932 (E_RNA) where: Base-Base interactions energy: -475.795 where: short stacking energy: -192.067 Base-Backbone interact. energy: 0.391 local terms energy: -185.402740 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: -135.000 (S_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: 309 Temperature: 1.300000 Total energy: -788.167186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.167186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.767186 (E_RNA) where: Base-Base interactions energy: -440.001 where: short stacking energy: -186.220 Base-Backbone interact. energy: -0.230 local terms energy: -216.536404 where: bonds (distance) C4'-P energy: -50.655 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -680.621626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.621626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.421626 (E_RNA) where: Base-Base interactions energy: -363.131 where: short stacking energy: -133.323 Base-Backbone interact. energy: -0.705 local terms energy: -192.586333 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: -124.200 (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: 310 Temperature: 0.900000 Total energy: -1026.222732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.222732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.422732 (E_RNA) where: Base-Base interactions energy: -610.096 where: short stacking energy: -245.141 Base-Backbone interact. energy: -0.833 local terms energy: -278.494563 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -62.232 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -67.643 Dist. restrs. and SS energy: -136.800 (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: 310 Temperature: 0.950000 Total energy: -1048.198354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.198354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.398354 (E_RNA) where: Base-Base interactions energy: -641.293 where: short stacking energy: -251.342 Base-Backbone interact. energy: 1.633 local terms energy: -271.738777 where: bonds (distance) C4'-P energy: -50.959 bonds (distance) P-C4' energy: -51.231 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -73.406 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -950.131883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.131883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.331883 (E_RNA) where: Base-Base interactions energy: -560.210 where: short stacking energy: -221.933 Base-Backbone interact. energy: 1.045 local terms energy: -254.166390 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -61.631 Dist. restrs. and SS energy: -136.800 (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: 310 Temperature: 1.050000 Total energy: -975.090041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.090041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.090041 (E_RNA) where: Base-Base interactions energy: -586.613 where: short stacking energy: -238.920 Base-Backbone interact. energy: 1.869 local terms energy: -255.345499 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -54.429 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -68.502 Dist. restrs. and SS energy: -135.000 (S_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: 310 Temperature: 1.100000 Total energy: -877.742879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.742879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.542879 (E_RNA) where: Base-Base interactions energy: -501.611 where: short stacking energy: -206.044 Base-Backbone interact. energy: 0.163 local terms energy: -243.094417 where: bonds (distance) C4'-P energy: -54.835 bonds (distance) P-C4' energy: -46.927 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -58.496 Dist. restrs. and SS energy: -133.200 (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: 310 Temperature: 1.150000 Total energy: -846.591025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.591025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.191025 (E_RNA) where: Base-Base interactions energy: -481.884 where: short stacking energy: -176.724 Base-Backbone interact. energy: 1.767 local terms energy: -235.074256 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: -131.400 (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: 310 Temperature: 1.200000 Total energy: -798.719888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.719888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.919888 (E_RNA) where: Base-Base interactions energy: -440.358 where: short stacking energy: -175.901 Base-Backbone interact. energy: -0.850 local terms energy: -220.712545 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -31.453 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: -136.800 (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: 310 Temperature: 1.250000 Total energy: -789.054374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.054374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.654374 (E_RNA) where: Base-Base interactions energy: -437.648 where: short stacking energy: -181.363 Base-Backbone interact. energy: -0.449 local terms energy: -219.557835 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -51.348 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -741.006575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.006575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.806575 (E_RNA) where: Base-Base interactions energy: -408.646 where: short stacking energy: -161.615 Base-Backbone interact. energy: -2.513 local terms energy: -196.647656 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -688.721783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.721783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.321783 (E_RNA) where: Base-Base interactions energy: -374.524 where: short stacking energy: -161.714 Base-Backbone interact. energy: -1.032 local terms energy: -190.766095 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -38.408 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -38.994 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: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1053.743245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.743245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.943245 (E_RNA) where: Base-Base interactions energy: -625.609 where: short stacking energy: -267.979 Base-Backbone interact. energy: 1.331 local terms energy: -292.665530 where: bonds (distance) C4'-P energy: -53.959 bonds (distance) P-C4' energy: -56.861 flat angles C4'-P-C4' energy: -61.863 flat angles P-C4'-P energy: -45.543 tors. eta vs tors. theta energy: -74.439 Dist. restrs. and SS energy: -136.800 (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: 311 Temperature: 0.950000 Total energy: -1029.405431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.405431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.405431 (E_RNA) where: Base-Base interactions energy: -622.396 where: short stacking energy: -243.764 Base-Backbone interact. energy: -1.150 local terms energy: -270.860107 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -61.424 flat angles P-C4'-P energy: -42.054 tors. eta vs tors. theta energy: -68.847 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -961.191184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.191184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.391184 (E_RNA) where: Base-Base interactions energy: -564.602 where: short stacking energy: -231.076 Base-Backbone interact. energy: -0.877 local terms energy: -258.912050 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -53.958 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -39.570 tors. eta vs tors. theta energy: -62.406 Dist. restrs. and SS energy: -136.800 (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: 311 Temperature: 1.050000 Total energy: -953.777961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.777961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.777961 (E_RNA) where: Base-Base interactions energy: -570.426 where: short stacking energy: -240.556 Base-Backbone interact. energy: -1.493 local terms energy: -246.858427 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -69.440 Dist. restrs. and SS energy: -135.000 (S_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: 311 Temperature: 1.100000 Total energy: -867.384811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.384811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.584811 (E_RNA) where: Base-Base interactions energy: -506.018 where: short stacking energy: -202.896 Base-Backbone interact. energy: -1.546 local terms energy: -223.021214 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: -136.800 (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: -823.290658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.290658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.290658 (E_RNA) where: Base-Base interactions energy: -478.164 where: short stacking energy: -192.321 Base-Backbone interact. energy: -0.067 local terms energy: -219.059239 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -43.532 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -816.711293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.711293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.911293 (E_RNA) where: Base-Base interactions energy: -462.979 where: short stacking energy: -178.508 Base-Backbone interact. energy: -2.064 local terms energy: -214.869193 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: -136.800 (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: 311 Temperature: 1.250000 Total energy: -766.602394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.602394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.802394 (E_RNA) where: Base-Base interactions energy: -434.209 where: short stacking energy: -161.723 Base-Backbone interact. energy: 1.732 local terms energy: -197.325769 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: -136.800 (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: 311 Temperature: 1.300000 Total energy: -754.139885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.139885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.539885 (E_RNA) where: Base-Base interactions energy: -418.093 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.948 local terms energy: -205.499280 where: bonds (distance) C4'-P energy: -50.121 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -44.869 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: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -669.172808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.172808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.172808 (E_RNA) where: Base-Base interactions energy: -373.424 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.727 local terms energy: -178.021889 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -28.232 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: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1037.117975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.117975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.917975 (E_RNA) where: Base-Base interactions energy: -630.896 where: short stacking energy: -248.221 Base-Backbone interact. energy: -0.741 local terms energy: -272.280935 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -51.335 flat angles C4'-P-C4' energy: -61.951 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -73.133 Dist. restrs. and SS energy: -133.200 (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: 312 Temperature: 0.950000 Total energy: -1018.843774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.843774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.043774 (E_RNA) where: Base-Base interactions energy: -624.046 where: short stacking energy: -252.721 Base-Backbone interact. energy: -1.876 local terms energy: -256.122260 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -53.918 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -71.302 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -973.027848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.027848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.227848 (E_RNA) where: Base-Base interactions energy: -587.630 where: short stacking energy: -220.400 Base-Backbone interact. energy: 2.169 local terms energy: -250.766930 where: bonds (distance) C4'-P energy: -54.185 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -63.965 Dist. restrs. and SS energy: -136.800 (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: 312 Temperature: 1.050000 Total energy: -943.850009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.850009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.850009 (E_RNA) where: Base-Base interactions energy: -554.072 where: short stacking energy: -242.595 Base-Backbone interact. energy: -2.122 local terms energy: -252.655882 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: -135.000 (S_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: 312 Temperature: 1.100000 Total energy: -883.631866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.631866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.431866 (E_RNA) where: Base-Base interactions energy: -528.577 where: short stacking energy: -211.883 Base-Backbone interact. energy: -1.035 local terms energy: -220.819780 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -55.101 Dist. restrs. and SS energy: -133.200 (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: 312 Temperature: 1.150000 Total energy: -841.310335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.310335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.510335 (E_RNA) where: Base-Base interactions energy: -478.720 where: short stacking energy: -190.120 Base-Backbone interact. energy: 1.784 local terms energy: -227.573907 where: bonds (distance) C4'-P energy: -48.734 bonds (distance) P-C4' energy: -48.987 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: -136.800 (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: 312 Temperature: 1.200000 Total energy: -815.533276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.533276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.533276 (E_RNA) where: Base-Base interactions energy: -468.637 where: short stacking energy: -196.501 Base-Backbone interact. energy: 0.942 local terms energy: -212.838563 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -769.570873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.570873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.570873 (E_RNA) where: Base-Base interactions energy: -427.938 where: short stacking energy: -161.060 Base-Backbone interact. energy: 0.357 local terms energy: -206.990200 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -809.333994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.333994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.733994 (E_RNA) where: Base-Base interactions energy: -469.251 where: short stacking energy: -188.915 Base-Backbone interact. energy: -1.506 local terms energy: -208.976708 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -44.715 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: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -668.313360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.313360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.913360 (E_RNA) where: Base-Base interactions energy: -377.044 where: short stacking energy: -162.755 Base-Backbone interact. energy: -1.160 local terms energy: -167.709927 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -35.346 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: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1059.920007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.920007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.120007 (E_RNA) where: Base-Base interactions energy: -650.580 where: short stacking energy: -236.658 Base-Backbone interact. energy: -1.865 local terms energy: -270.674806 where: bonds (distance) C4'-P energy: -57.824 bonds (distance) P-C4' energy: -52.187 flat angles C4'-P-C4' energy: -67.504 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -65.151 Dist. restrs. and SS energy: -136.800 (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: 313 Temperature: 0.950000 Total energy: -995.235581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.235581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.435581 (E_RNA) where: Base-Base interactions energy: -612.547 where: short stacking energy: -242.433 Base-Backbone interact. energy: 2.218 local terms energy: -248.106297 where: bonds (distance) C4'-P energy: -54.797 bonds (distance) P-C4' energy: -54.187 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -64.874 Dist. restrs. and SS energy: -136.800 (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: 313 Temperature: 1.000000 Total energy: -1013.082358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.082358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.282358 (E_RNA) where: Base-Base interactions energy: -619.903 where: short stacking energy: -249.786 Base-Backbone interact. energy: 1.168 local terms energy: -257.547065 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -62.691 Dist. restrs. and SS energy: -136.800 (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: 313 Temperature: 1.050000 Total energy: -932.468668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.468668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.468668 (E_RNA) where: Base-Base interactions energy: -538.785 where: short stacking energy: -230.395 Base-Backbone interact. energy: -1.441 local terms energy: -257.242092 where: bonds (distance) C4'-P energy: -50.793 bonds (distance) P-C4' energy: -44.448 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -71.587 Dist. restrs. and SS energy: -135.000 (S_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: 313 Temperature: 1.100000 Total energy: -890.396354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.396354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.596354 (E_RNA) where: Base-Base interactions energy: -511.655 where: short stacking energy: -214.211 Base-Backbone interact. energy: -3.508 local terms energy: -238.433054 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -47.698 flat angles C4'-P-C4' energy: -57.483 flat angles P-C4'-P energy: -39.186 tors. eta vs tors. theta energy: -58.737 Dist. restrs. and SS energy: -136.800 (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: -848.715669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.715669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.515669 (E_RNA) where: Base-Base interactions energy: -506.101 where: short stacking energy: -206.873 Base-Backbone interact. energy: -0.882 local terms energy: -208.532918 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: -133.200 (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: 313 Temperature: 1.200000 Total energy: -777.793741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.793741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.993741 (E_RNA) where: Base-Base interactions energy: -413.314 where: short stacking energy: -166.806 Base-Backbone interact. energy: -1.454 local terms energy: -226.225939 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: -136.800 (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: 313 Temperature: 1.250000 Total energy: -771.097462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.097462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.297462 (E_RNA) where: Base-Base interactions energy: -425.657 where: short stacking energy: -164.913 Base-Backbone interact. energy: -1.108 local terms energy: -207.531903 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: -136.800 (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: 313 Temperature: 1.300000 Total energy: -738.586641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.586641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.986641 (E_RNA) where: Base-Base interactions energy: -400.277 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.639 local terms energy: -208.070513 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -33.378 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: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -684.335921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.335921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.535921 (E_RNA) where: Base-Base interactions energy: -376.080 where: short stacking energy: -157.933 Base-Backbone interact. energy: -1.169 local terms energy: -188.286629 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -28.100 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: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1056.970696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.970696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.970696 (E_RNA) where: Base-Base interactions energy: -648.984 where: short stacking energy: -246.283 Base-Backbone interact. energy: -1.302 local terms energy: -271.684988 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -55.076 flat angles C4'-P-C4' energy: -56.964 flat angles P-C4'-P energy: -37.667 tors. eta vs tors. theta energy: -70.987 Dist. restrs. and SS energy: -135.000 (S_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: 314 Temperature: 0.950000 Total energy: -995.792079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.792079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.792079 (E_RNA) where: Base-Base interactions energy: -582.656 where: short stacking energy: -235.450 Base-Backbone interact. energy: 0.138 local terms energy: -278.274188 where: bonds (distance) C4'-P energy: -57.945 bonds (distance) P-C4' energy: -54.030 flat angles C4'-P-C4' energy: -58.640 flat angles P-C4'-P energy: -42.022 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -995.425811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.425811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.625811 (E_RNA) where: Base-Base interactions energy: -577.543 where: short stacking energy: -225.425 Base-Backbone interact. energy: -0.196 local terms energy: -280.886023 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -66.779 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -68.656 Dist. restrs. and SS energy: -136.800 (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: 314 Temperature: 1.050000 Total energy: -934.760319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.760319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.960319 (E_RNA) where: Base-Base interactions energy: -536.303 where: short stacking energy: -224.286 Base-Backbone interact. energy: -0.012 local terms energy: -261.644886 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -48.927 flat angles C4'-P-C4' energy: -57.837 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -66.053 Dist. restrs. and SS energy: -136.800 (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: 314 Temperature: 1.100000 Total energy: -925.624612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.624612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.624612 (E_RNA) where: Base-Base interactions energy: -553.106 where: short stacking energy: -219.470 Base-Backbone interact. energy: -0.345 local terms energy: -237.173510 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -55.207 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -817.042437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.042437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.042437 (E_RNA) where: Base-Base interactions energy: -462.601 where: short stacking energy: -183.319 Base-Backbone interact. energy: -1.333 local terms energy: -218.107970 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -51.272 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -771.933581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.933581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.133581 (E_RNA) where: Base-Base interactions energy: -443.475 where: short stacking energy: -185.742 Base-Backbone interact. energy: 0.176 local terms energy: -191.834930 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: -136.800 (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: 314 Temperature: 1.250000 Total energy: -756.357930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.357930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.157930 (E_RNA) where: Base-Base interactions energy: -416.103 where: short stacking energy: -167.315 Base-Backbone interact. energy: 0.373 local terms energy: -207.427633 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -59.837 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: -133.200 (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: 314 Temperature: 1.300000 Total energy: -710.284202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.284202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.484202 (E_RNA) where: Base-Base interactions energy: -396.075 where: short stacking energy: -156.795 Base-Backbone interact. energy: 3.374 local terms energy: -198.782999 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -27.279 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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -711.366711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.366711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.166711 (E_RNA) where: Base-Base interactions energy: -401.982 where: short stacking energy: -153.022 Base-Backbone interact. energy: 2.309 local terms energy: -178.493296 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -38.606 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: -133.200 (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: 315 Temperature: 0.900000 Total energy: -1047.785844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.785844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.985844 (E_RNA) where: Base-Base interactions energy: -649.765 where: short stacking energy: -258.821 Base-Backbone interact. energy: -1.321 local terms energy: -259.899274 where: bonds (distance) C4'-P energy: -50.913 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -63.691 Dist. restrs. and SS energy: -136.800 (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: 315 Temperature: 0.950000 Total energy: -1044.319128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.319128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.319128 (E_RNA) where: Base-Base interactions energy: -625.796 where: short stacking energy: -250.094 Base-Backbone interact. energy: -0.756 local terms energy: -282.766872 where: bonds (distance) C4'-P energy: -60.386 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -62.136 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -70.529 Dist. restrs. and SS energy: -135.000 (S_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: 315 Temperature: 1.000000 Total energy: -950.746677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.746677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.746677 (E_RNA) where: Base-Base interactions energy: -558.996 where: short stacking energy: -239.200 Base-Backbone interact. energy: -0.740 local terms energy: -256.011586 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -56.284 flat angles C4'-P-C4' energy: -55.571 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -61.126 Dist. restrs. and SS energy: -135.000 (S_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: 315 Temperature: 1.050000 Total energy: -927.178854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.178854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.178854 (E_RNA) where: Base-Base interactions energy: -545.958 where: short stacking energy: -229.828 Base-Backbone interact. energy: -0.882 local terms energy: -245.338824 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -57.687 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -57.665 Dist. restrs. and SS energy: -135.000 (S_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: 315 Temperature: 1.100000 Total energy: -884.694474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.694474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.494474 (E_RNA) where: Base-Base interactions energy: -508.479 where: short stacking energy: -198.223 Base-Backbone interact. energy: -1.708 local terms energy: -241.306706 where: bonds (distance) C4'-P energy: -59.445 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -58.407 Dist. restrs. and SS energy: -133.200 (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: 315 Temperature: 1.150000 Total energy: -851.359633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.359633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.559633 (E_RNA) where: Base-Base interactions energy: -505.882 where: short stacking energy: -195.157 Base-Backbone interact. energy: -1.330 local terms energy: -207.347702 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: -136.800 (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: 315 Temperature: 1.200000 Total energy: -794.035702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.035702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.435702 (E_RNA) where: Base-Base interactions energy: -468.198 where: short stacking energy: -194.383 Base-Backbone interact. energy: 1.531 local terms energy: -197.768571 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -707.622987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.622987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.222987 (E_RNA) where: Base-Base interactions energy: -381.280 where: short stacking energy: -150.175 Base-Backbone interact. energy: 1.612 local terms energy: -214.554907 where: bonds (distance) C4'-P energy: -52.188 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -31.585 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: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -736.459865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.459865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.459865 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -169.200 Base-Backbone interact. energy: -1.806 local terms energy: -188.663776 where: bonds (distance) C4'-P energy: -45.539 bonds (distance) P-C4' energy: -51.594 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: -135.000 (S_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: 315 Temperature: 1.350000 Total energy: -716.261038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.261038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.861038 (E_RNA) where: Base-Base interactions energy: -399.789 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.870 local terms energy: -184.202070 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1050.840190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.840190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.840190 (E_RNA) where: Base-Base interactions energy: -627.670 where: short stacking energy: -239.543 Base-Backbone interact. energy: -1.371 local terms energy: -286.799688 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -58.967 flat angles C4'-P-C4' energy: -67.461 flat angles P-C4'-P energy: -45.075 tors. eta vs tors. theta energy: -68.600 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -1031.839334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.839334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.839334 (E_RNA) where: Base-Base interactions energy: -627.651 where: short stacking energy: -250.759 Base-Backbone interact. energy: -0.623 local terms energy: -268.564866 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -52.763 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -73.792 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -963.822007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.822007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.022007 (E_RNA) where: Base-Base interactions energy: -567.941 where: short stacking energy: -226.957 Base-Backbone interact. energy: -2.183 local terms energy: -256.898826 where: bonds (distance) C4'-P energy: -54.057 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -65.745 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -909.744108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.744108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.744108 (E_RNA) where: Base-Base interactions energy: -523.344 where: short stacking energy: -219.793 Base-Backbone interact. energy: -1.709 local terms energy: -249.691422 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -56.003 flat angles C4'-P-C4' energy: -57.417 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: -135.000 (S_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: 316 Temperature: 1.100000 Total energy: -881.162948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.162948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.162948 (E_RNA) where: Base-Base interactions energy: -501.638 where: short stacking energy: -207.746 Base-Backbone interact. energy: -0.350 local terms energy: -244.175330 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -52.848 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -57.370 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -857.889787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.889787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.089787 (E_RNA) where: Base-Base interactions energy: -492.538 where: short stacking energy: -194.841 Base-Backbone interact. energy: 3.771 local terms energy: -232.322494 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -49.338 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: -136.800 (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: 316 Temperature: 1.200000 Total energy: -804.662232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.662232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.262232 (E_RNA) where: Base-Base interactions energy: -456.206 where: short stacking energy: -188.458 Base-Backbone interact. energy: 0.266 local terms energy: -217.322206 where: bonds (distance) C4'-P energy: -52.383 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -706.552260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.552260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.152260 (E_RNA) where: Base-Base interactions energy: -401.677 where: short stacking energy: -153.003 Base-Backbone interact. energy: -0.576 local terms energy: -181.899334 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -32.340 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: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -763.258425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.258425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.258425 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -170.745 Base-Backbone interact. energy: 2.267 local terms energy: -199.060751 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -718.890384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.890384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090384 (E_RNA) where: Base-Base interactions energy: -400.118 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.705 local terms energy: -181.267920 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1046.086706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.086706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.886706 (E_RNA) where: Base-Base interactions energy: -632.689 where: short stacking energy: -247.556 Base-Backbone interact. energy: 1.436 local terms energy: -281.633717 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -53.649 flat angles C4'-P-C4' energy: -66.541 flat angles P-C4'-P energy: -40.440 tors. eta vs tors. theta energy: -63.883 Dist. restrs. and SS energy: -133.200 (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: 317 Temperature: 0.950000 Total energy: -1039.500234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.500234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.700234 (E_RNA) where: Base-Base interactions energy: -607.933 where: short stacking energy: -251.693 Base-Backbone interact. energy: -1.699 local terms energy: -293.068251 where: bonds (distance) C4'-P energy: -58.736 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -57.368 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -75.735 Dist. restrs. and SS energy: -136.800 (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: 317 Temperature: 1.000000 Total energy: -988.298948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.298948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.298948 (E_RNA) where: Base-Base interactions energy: -587.861 where: short stacking energy: -255.212 Base-Backbone interact. energy: -1.269 local terms energy: -264.169492 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -52.246 flat angles C4'-P-C4' energy: -60.469 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -70.975 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -909.542381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.542381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.742381 (E_RNA) where: Base-Base interactions energy: -531.828 where: short stacking energy: -207.092 Base-Backbone interact. energy: -0.966 local terms energy: -239.947726 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -55.695 Dist. restrs. and SS energy: -136.800 (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: 317 Temperature: 1.100000 Total energy: -924.539353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.539353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.139353 (E_RNA) where: Base-Base interactions energy: -535.769 where: short stacking energy: -218.586 Base-Backbone interact. energy: -0.812 local terms energy: -256.558734 where: bonds (distance) C4'-P energy: -48.274 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -57.665 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -58.643 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -853.444128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.444128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.644128 (E_RNA) where: Base-Base interactions energy: -484.907 where: short stacking energy: -198.088 Base-Backbone interact. energy: -0.617 local terms energy: -231.119445 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -56.980 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: -136.800 (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: 317 Temperature: 1.200000 Total energy: -834.369700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.369700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.969700 (E_RNA) where: Base-Base interactions energy: -486.989 where: short stacking energy: -195.065 Base-Backbone interact. energy: 1.939 local terms energy: -217.920344 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -719.671579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.671579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671579 (E_RNA) where: Base-Base interactions energy: -399.557 where: short stacking energy: -160.595 Base-Backbone interact. energy: 0.438 local terms energy: -194.553151 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -33.857 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: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -744.356508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.356508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.956508 (E_RNA) where: Base-Base interactions energy: -415.032 where: short stacking energy: -173.043 Base-Backbone interact. energy: -1.167 local terms energy: -196.757259 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -742.545291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.545291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.345291 (E_RNA) where: Base-Base interactions energy: -442.508 where: short stacking energy: -161.357 Base-Backbone interact. energy: 2.611 local terms energy: -169.448930 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: -133.200 (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: 318 Temperature: 0.900000 Total energy: -1050.036843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.036843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.236843 (E_RNA) where: Base-Base interactions energy: -627.187 where: short stacking energy: -242.996 Base-Backbone interact. energy: -2.979 local terms energy: -283.071031 where: bonds (distance) C4'-P energy: -54.677 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -64.392 flat angles P-C4'-P energy: -45.196 tors. eta vs tors. theta energy: -68.848 Dist. restrs. and SS energy: -136.800 (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: 318 Temperature: 0.950000 Total energy: -1043.906057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.906057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.706057 (E_RNA) where: Base-Base interactions energy: -626.767 where: short stacking energy: -254.855 Base-Backbone interact. energy: -1.502 local terms energy: -282.437111 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -59.245 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -40.245 tors. eta vs tors. theta energy: -75.874 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -959.510219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.510219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.310219 (E_RNA) where: Base-Base interactions energy: -580.383 where: short stacking energy: -232.108 Base-Backbone interact. energy: -0.506 local terms energy: -245.421560 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -62.385 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -942.005262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.005262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.805262 (E_RNA) where: Base-Base interactions energy: -545.068 where: short stacking energy: -221.306 Base-Backbone interact. energy: -0.088 local terms energy: -263.648992 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -58.164 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -64.958 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -872.965710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.965710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.765710 (E_RNA) where: Base-Base interactions energy: -493.856 where: short stacking energy: -197.709 Base-Backbone interact. energy: -1.550 local terms energy: -244.359480 where: bonds (distance) C4'-P energy: -48.136 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -61.091 Dist. restrs. and SS energy: -133.200 (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: 318 Temperature: 1.150000 Total energy: -857.741317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.741317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.941317 (E_RNA) where: Base-Base interactions energy: -492.174 where: short stacking energy: -193.458 Base-Backbone interact. energy: -0.427 local terms energy: -228.340973 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -54.098 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: -136.800 (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: 318 Temperature: 1.200000 Total energy: -848.283708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.283708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.083708 (E_RNA) where: Base-Base interactions energy: -498.530 where: short stacking energy: -187.534 Base-Backbone interact. energy: 0.783 local terms energy: -217.337271 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -698.705449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.705449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.905449 (E_RNA) where: Base-Base interactions energy: -389.790 where: short stacking energy: -151.544 Base-Backbone interact. energy: 3.094 local terms energy: -193.208857 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -24.561 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: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -751.073276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.073276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.673276 (E_RNA) where: Base-Base interactions energy: -431.517 where: short stacking energy: -161.066 Base-Backbone interact. energy: 1.332 local terms energy: -189.487664 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: -131.400 (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: 318 Temperature: 1.350000 Total energy: -737.339246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.339246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.339246 (E_RNA) where: Base-Base interactions energy: -402.984 where: short stacking energy: -157.368 Base-Backbone interact. energy: 1.341 local terms energy: -200.695992 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -51.249 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1053.507275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.507275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.707275 (E_RNA) where: Base-Base interactions energy: -636.112 where: short stacking energy: -240.989 Base-Backbone interact. energy: 0.438 local terms energy: -281.033795 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -55.887 flat angles C4'-P-C4' energy: -59.654 flat angles P-C4'-P energy: -44.579 tors. eta vs tors. theta energy: -72.089 Dist. restrs. and SS energy: -136.800 (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: 319 Temperature: 0.950000 Total energy: -1024.633137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.633137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.833137 (E_RNA) where: Base-Base interactions energy: -613.186 where: short stacking energy: -243.563 Base-Backbone interact. energy: 5.086 local terms energy: -279.733488 where: bonds (distance) C4'-P energy: -53.904 bonds (distance) P-C4' energy: -58.244 flat angles C4'-P-C4' energy: -66.720 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -71.404 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -970.185208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.185208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.985208 (E_RNA) where: Base-Base interactions energy: -578.637 where: short stacking energy: -227.809 Base-Backbone interact. energy: -2.995 local terms energy: -255.353618 where: bonds (distance) C4'-P energy: -54.774 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -59.272 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -70.630 Dist. restrs. and SS energy: -133.200 (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: 319 Temperature: 1.050000 Total energy: -884.809451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.809451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.009451 (E_RNA) where: Base-Base interactions energy: -507.123 where: short stacking energy: -215.671 Base-Backbone interact. energy: 0.290 local terms energy: -241.176458 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -55.084 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: -136.800 (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: 319 Temperature: 1.100000 Total energy: -905.591075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.591075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.391075 (E_RNA) where: Base-Base interactions energy: -530.257 where: short stacking energy: -226.411 Base-Backbone interact. energy: -1.521 local terms energy: -240.613411 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -62.573 Dist. restrs. and SS energy: -133.200 (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: 319 Temperature: 1.150000 Total energy: -849.658437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.658437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.658437 (E_RNA) where: Base-Base interactions energy: -479.901 where: short stacking energy: -194.960 Base-Backbone interact. energy: 1.343 local terms energy: -236.100046 where: bonds (distance) C4'-P energy: -49.533 bonds (distance) P-C4' energy: -58.330 flat angles C4'-P-C4' energy: -48.918 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -827.203028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.203028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.003028 (E_RNA) where: Base-Base interactions energy: -475.747 where: short stacking energy: -183.482 Base-Backbone interact. energy: -0.408 local terms energy: -217.848049 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -57.122 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: -133.200 (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: 319 Temperature: 1.250000 Total energy: -770.886757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.886757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.686757 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.658 local terms energy: -204.132830 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -54.577 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: -133.200 (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: 319 Temperature: 1.300000 Total energy: -698.183643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.183643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783643 (E_RNA) where: Base-Base interactions energy: -397.887 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.153 local terms energy: -186.743611 where: bonds (distance) C4'-P energy: -49.312 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -32.435 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: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -745.654114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.654114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.654114 (E_RNA) where: Base-Base interactions energy: -405.116 where: short stacking energy: -155.291 Base-Backbone interact. energy: -0.063 local terms energy: -205.475001 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -1064.412083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.412083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.412083 (E_RNA) where: Base-Base interactions energy: -643.087 where: short stacking energy: -240.696 Base-Backbone interact. energy: -0.398 local terms energy: -285.927893 where: bonds (distance) C4'-P energy: -57.271 bonds (distance) P-C4' energy: -59.124 flat angles C4'-P-C4' energy: -59.754 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -72.257 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1010.416665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.416665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.616665 (E_RNA) where: Base-Base interactions energy: -620.964 where: short stacking energy: -242.658 Base-Backbone interact. energy: 0.613 local terms energy: -253.266095 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -56.339 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -59.354 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -971.549440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.549440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.749440 (E_RNA) where: Base-Base interactions energy: -571.628 where: short stacking energy: -226.975 Base-Backbone interact. energy: -1.126 local terms energy: -261.994876 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -39.529 tors. eta vs tors. theta energy: -67.805 Dist. restrs. and SS energy: -136.800 (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: 320 Temperature: 1.050000 Total energy: -918.519820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.519820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.719820 (E_RNA) where: Base-Base interactions energy: -533.976 where: short stacking energy: -221.538 Base-Backbone interact. energy: -0.789 local terms energy: -246.955209 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -55.445 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: -136.800 (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: 320 Temperature: 1.100000 Total energy: -920.193683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.193683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.793683 (E_RNA) where: Base-Base interactions energy: -529.085 where: short stacking energy: -215.561 Base-Backbone interact. energy: 0.029 local terms energy: -259.737720 where: bonds (distance) C4'-P energy: -58.732 bonds (distance) P-C4' energy: -55.825 flat angles C4'-P-C4' energy: -56.016 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: -131.400 (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: 320 Temperature: 1.150000 Total energy: -833.790324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.790324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.990324 (E_RNA) where: Base-Base interactions energy: -483.458 where: short stacking energy: -183.296 Base-Backbone interact. energy: 0.600 local terms energy: -214.132270 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: -136.800 (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: 320 Temperature: 1.200000 Total energy: -812.340093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.340093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.540093 (E_RNA) where: Base-Base interactions energy: -462.016 where: short stacking energy: -189.084 Base-Backbone interact. energy: -2.211 local terms energy: -211.313069 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: -136.800 (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: 320 Temperature: 1.250000 Total energy: -781.884200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.884200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.084200 (E_RNA) where: Base-Base interactions energy: -435.807 where: short stacking energy: -183.950 Base-Backbone interact. energy: 2.642 local terms energy: -211.919945 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: -136.800 (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: 320 Temperature: 1.300000 Total energy: -765.789416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.789416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.789416 (E_RNA) where: Base-Base interactions energy: -441.152 where: short stacking energy: -183.682 Base-Backbone interact. energy: -1.251 local terms energy: -188.386509 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -674.379424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.379424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.379424 (E_RNA) where: Base-Base interactions energy: -365.329 where: short stacking energy: -144.564 Base-Backbone interact. energy: 1.874 local terms energy: -193.924937 where: bonds (distance) C4'-P energy: -50.233 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -47.948 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -22.125 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: 321 Temperature: 0.900000 Total energy: -1054.152352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.152352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.352352 (E_RNA) where: Base-Base interactions energy: -638.642 where: short stacking energy: -265.086 Base-Backbone interact. energy: -0.321 local terms energy: -278.389506 where: bonds (distance) C4'-P energy: -54.586 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -59.623 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -77.232 Dist. restrs. and SS energy: -136.800 (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: 321 Temperature: 0.950000 Total energy: -1022.332387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.332387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.532387 (E_RNA) where: Base-Base interactions energy: -622.083 where: short stacking energy: -241.691 Base-Backbone interact. energy: 0.066 local terms energy: -263.514624 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -62.749 flat angles C4'-P-C4' energy: -56.926 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -62.049 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -960.922263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.922263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.722263 (E_RNA) where: Base-Base interactions energy: -570.684 where: short stacking energy: -228.991 Base-Backbone interact. energy: -1.257 local terms energy: -255.781235 where: bonds (distance) C4'-P energy: -51.022 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: -133.200 (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: 321 Temperature: 1.050000 Total energy: -930.758755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.758755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.758755 (E_RNA) where: Base-Base interactions energy: -532.653 where: short stacking energy: -227.281 Base-Backbone interact. energy: -1.974 local terms energy: -261.131786 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -60.971 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -71.884 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -875.242700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.242700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.842700 (E_RNA) where: Base-Base interactions energy: -513.664 where: short stacking energy: -209.732 Base-Backbone interact. energy: -0.979 local terms energy: -229.200209 where: bonds (distance) C4'-P energy: -48.354 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: -131.400 (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: 321 Temperature: 1.150000 Total energy: -869.775465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.775465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.575465 (E_RNA) where: Base-Base interactions energy: -509.830 where: short stacking energy: -208.780 Base-Backbone interact. energy: -1.038 local terms energy: -225.707322 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -52.626 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: -133.200 (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: 321 Temperature: 1.200000 Total energy: -798.863705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.863705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.863705 (E_RNA) where: Base-Base interactions energy: -463.813 where: short stacking energy: -186.156 Base-Backbone interact. energy: 0.033 local terms energy: -200.082849 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -776.099789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.099789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.699789 (E_RNA) where: Base-Base interactions energy: -456.846 where: short stacking energy: -173.736 Base-Backbone interact. energy: 0.387 local terms energy: -188.241414 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -757.798021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.798021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.998021 (E_RNA) where: Base-Base interactions energy: -409.005 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.813 local terms energy: -211.180303 where: bonds (distance) C4'-P energy: -52.314 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -677.427887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.427887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.027887 (E_RNA) where: Base-Base interactions energy: -361.165 where: short stacking energy: -139.475 Base-Backbone interact. energy: 0.969 local terms energy: -194.831992 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -20.749 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: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1046.720181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.720181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.920181 (E_RNA) where: Base-Base interactions energy: -635.232 where: short stacking energy: -254.760 Base-Backbone interact. energy: -0.727 local terms energy: -273.960990 where: bonds (distance) C4'-P energy: -52.018 bonds (distance) P-C4' energy: -53.104 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -42.469 tors. eta vs tors. theta energy: -67.391 Dist. restrs. and SS energy: -136.800 (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: 322 Temperature: 0.950000 Total energy: -1051.018932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.018932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.218932 (E_RNA) where: Base-Base interactions energy: -634.575 where: short stacking energy: -267.131 Base-Backbone interact. energy: 2.823 local terms energy: -282.467030 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -57.245 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -75.410 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -974.599125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.599125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.599125 (E_RNA) where: Base-Base interactions energy: -589.993 where: short stacking energy: -233.583 Base-Backbone interact. energy: 0.612 local terms energy: -250.218495 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -59.495 Dist. restrs. and SS energy: -135.000 (S_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: 322 Temperature: 1.050000 Total energy: -895.614705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.614705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.814705 (E_RNA) where: Base-Base interactions energy: -523.312 where: short stacking energy: -187.830 Base-Backbone interact. energy: -1.640 local terms energy: -233.863073 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -58.665 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: -136.800 (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: 322 Temperature: 1.100000 Total energy: -899.982056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.982056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.182056 (E_RNA) where: Base-Base interactions energy: -524.542 where: short stacking energy: -203.937 Base-Backbone interact. energy: -0.152 local terms energy: -238.488087 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -58.582 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -59.264 Dist. restrs. and SS energy: -136.800 (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: 322 Temperature: 1.150000 Total energy: -849.268914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.268914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.468914 (E_RNA) where: Base-Base interactions energy: -488.596 where: short stacking energy: -189.529 Base-Backbone interact. energy: 1.367 local terms energy: -225.239263 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -39.675 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: -136.800 (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: 322 Temperature: 1.200000 Total energy: -784.595901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.595901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.395901 (E_RNA) where: Base-Base interactions energy: -446.771 where: short stacking energy: -173.844 Base-Backbone interact. energy: 3.369 local terms energy: -207.994537 where: bonds (distance) C4'-P energy: -48.096 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: -133.200 (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: -794.977081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.977081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.777081 (E_RNA) where: Base-Base interactions energy: -452.842 where: short stacking energy: -175.007 Base-Backbone interact. energy: 2.782 local terms energy: -211.716983 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: -133.200 (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: 322 Temperature: 1.300000 Total energy: -707.898360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.898360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.898360 (E_RNA) where: Base-Base interactions energy: -411.923 where: short stacking energy: -152.752 Base-Backbone interact. energy: -1.764 local terms energy: -177.210889 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -35.769 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: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -717.989634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.989634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.189634 (E_RNA) where: Base-Base interactions energy: -385.396 where: short stacking energy: -150.883 Base-Backbone interact. energy: 1.688 local terms energy: -197.481673 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -52.112 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1034.771727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.771727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.771727 (E_RNA) where: Base-Base interactions energy: -613.408 where: short stacking energy: -249.438 Base-Backbone interact. energy: -1.950 local terms energy: -284.413496 where: bonds (distance) C4'-P energy: -58.123 bonds (distance) P-C4' energy: -54.162 flat angles C4'-P-C4' energy: -62.750 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -67.925 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1021.059605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.059605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.059605 (E_RNA) where: Base-Base interactions energy: -623.798 where: short stacking energy: -254.581 Base-Backbone interact. energy: 2.794 local terms energy: -265.054835 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -53.086 flat angles C4'-P-C4' energy: -62.747 flat angles P-C4'-P energy: -31.803 tors. eta vs tors. theta energy: -71.974 Dist. restrs. and SS energy: -135.000 (S_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: 323 Temperature: 1.000000 Total energy: -971.740228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.740228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.340228 (E_RNA) where: Base-Base interactions energy: -588.302 where: short stacking energy: -245.252 Base-Backbone interact. energy: 1.841 local terms energy: -253.879193 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -63.779 Dist. restrs. and SS energy: -131.400 (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: 323 Temperature: 1.050000 Total energy: -934.224115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.224115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.224115 (E_RNA) where: Base-Base interactions energy: -555.058 where: short stacking energy: -232.100 Base-Backbone interact. energy: -0.837 local terms energy: -243.329144 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -56.129 Dist. restrs. and SS energy: -135.000 (S_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: 323 Temperature: 1.100000 Total energy: -905.953665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.953665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.953665 (E_RNA) where: Base-Base interactions energy: -555.042 where: short stacking energy: -219.023 Base-Backbone interact. energy: 1.753 local terms energy: -217.664196 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -844.163413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.163413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.163413 (E_RNA) where: Base-Base interactions energy: -498.598 where: short stacking energy: -196.897 Base-Backbone interact. energy: 0.716 local terms energy: -211.280703 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -809.115065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.115065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.315065 (E_RNA) where: Base-Base interactions energy: -461.507 where: short stacking energy: -172.409 Base-Backbone interact. energy: -1.106 local terms energy: -209.702619 where: bonds (distance) C4'-P energy: -52.534 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: -136.800 (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: 323 Temperature: 1.250000 Total energy: -796.614024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.614024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.614024 (E_RNA) where: Base-Base interactions energy: -460.879 where: short stacking energy: -186.808 Base-Backbone interact. energy: 0.188 local terms energy: -200.923016 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -30.392 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -710.717551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.717551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.117551 (E_RNA) where: Base-Base interactions energy: -376.609 where: short stacking energy: -160.228 Base-Backbone interact. energy: -1.426 local terms energy: -212.082640 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -40.952 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: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -731.007558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.007558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.807558 (E_RNA) where: Base-Base interactions energy: -416.210 where: short stacking energy: -164.166 Base-Backbone interact. energy: 5.607 local terms energy: -187.203987 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: -133.200 (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: 324 Temperature: 0.900000 Total energy: -1089.694457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.694457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.094457 (E_RNA) where: Base-Base interactions energy: -672.951 where: short stacking energy: -259.227 Base-Backbone interact. energy: -1.656 local terms energy: -285.487446 where: bonds (distance) C4'-P energy: -65.506 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -58.982 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -68.120 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1009.170691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.170691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.370691 (E_RNA) where: Base-Base interactions energy: -615.750 where: short stacking energy: -244.243 Base-Backbone interact. energy: -2.181 local terms energy: -254.439221 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -41.137 tors. eta vs tors. theta energy: -63.665 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -985.374612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.374612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.174612 (E_RNA) where: Base-Base interactions energy: -605.727 where: short stacking energy: -217.258 Base-Backbone interact. energy: -1.882 local terms energy: -244.564957 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -59.778 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -970.829041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.829041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.029041 (E_RNA) where: Base-Base interactions energy: -572.564 where: short stacking energy: -253.513 Base-Backbone interact. energy: -1.981 local terms energy: -259.484259 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -55.021 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -78.448 Dist. restrs. and SS energy: -136.800 (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: 324 Temperature: 1.100000 Total energy: -892.171568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.171568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.371568 (E_RNA) where: Base-Base interactions energy: -530.864 where: short stacking energy: -212.078 Base-Backbone interact. energy: -0.978 local terms energy: -223.529111 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -58.299 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: -136.800 (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: 324 Temperature: 1.150000 Total energy: -866.967784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.967784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.567784 (E_RNA) where: Base-Base interactions energy: -507.964 where: short stacking energy: -196.095 Base-Backbone interact. energy: -0.707 local terms energy: -226.897423 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: -131.400 (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: 324 Temperature: 1.200000 Total energy: -798.787199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.787199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.787199 (E_RNA) where: Base-Base interactions energy: -441.538 where: short stacking energy: -175.361 Base-Backbone interact. energy: 0.784 local terms energy: -223.032683 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -41.577 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -798.923363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.923363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.923363 (E_RNA) where: Base-Base interactions energy: -451.228 where: short stacking energy: -180.591 Base-Backbone interact. energy: 0.959 local terms energy: -213.653769 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -34.548 Dist. restrs. and SS energy: -135.000 (S_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: 324 Temperature: 1.300000 Total energy: -761.570780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.570780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.570780 (E_RNA) where: Base-Base interactions energy: -452.099 where: short stacking energy: -181.303 Base-Backbone interact. energy: -1.140 local terms energy: -173.331040 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -671.098856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.098856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.498856 (E_RNA) where: Base-Base interactions energy: -375.437 where: short stacking energy: -138.364 Base-Backbone interact. energy: -1.024 local terms energy: -165.037638 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -24.885 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: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1074.375641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.375641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.575641 (E_RNA) where: Base-Base interactions energy: -643.140 where: short stacking energy: -256.016 Base-Backbone interact. energy: 2.825 local terms energy: -297.260806 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -70.206 flat angles P-C4'-P energy: -39.207 tors. eta vs tors. theta energy: -74.666 Dist. restrs. and SS energy: -136.800 (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: 325 Temperature: 0.950000 Total energy: -985.813625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.813625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.013625 (E_RNA) where: Base-Base interactions energy: -574.892 where: short stacking energy: -216.170 Base-Backbone interact. energy: 1.256 local terms energy: -275.378066 where: bonds (distance) C4'-P energy: -62.411 bonds (distance) P-C4' energy: -63.210 flat angles C4'-P-C4' energy: -55.780 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -60.719 Dist. restrs. and SS energy: -136.800 (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: 325 Temperature: 1.000000 Total energy: -1012.161434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.161434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.361434 (E_RNA) where: Base-Base interactions energy: -609.094 where: short stacking energy: -228.508 Base-Backbone interact. energy: -0.193 local terms energy: -266.074509 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -54.898 flat angles C4'-P-C4' energy: -64.004 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -61.875 Dist. restrs. and SS energy: -136.800 (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: 325 Temperature: 1.050000 Total energy: -932.641948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.641948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.441948 (E_RNA) where: Base-Base interactions energy: -554.398 where: short stacking energy: -213.628 Base-Backbone interact. energy: -0.733 local terms energy: -244.311006 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -57.420 flat angles C4'-P-C4' energy: -51.373 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: -133.200 (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: 325 Temperature: 1.100000 Total energy: -907.182137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.182137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.382137 (E_RNA) where: Base-Base interactions energy: -536.893 where: short stacking energy: -219.827 Base-Backbone interact. energy: -3.150 local terms energy: -230.338571 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -64.087 Dist. restrs. and SS energy: -136.800 (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: 325 Temperature: 1.150000 Total energy: -852.745533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.745533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.945533 (E_RNA) where: Base-Base interactions energy: -493.011 where: short stacking energy: -189.491 Base-Backbone interact. energy: -2.356 local terms energy: -229.579167 where: bonds (distance) C4'-P energy: -49.321 bonds (distance) P-C4' energy: -44.195 flat angles C4'-P-C4' energy: -51.021 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -49.951 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: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -818.131556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.131556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.131556 (E_RNA) where: Base-Base interactions energy: -454.396 where: short stacking energy: -195.486 Base-Backbone interact. energy: -1.266 local terms energy: -227.469450 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: -135.000 (S_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: 325 Temperature: 1.250000 Total energy: -792.702920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.702920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.902920 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.033 local terms energy: -228.043513 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -58.094 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: -136.800 (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: 325 Temperature: 1.300000 Total energy: -770.239211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.239211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.039211 (E_RNA) where: Base-Base interactions energy: -445.010 where: short stacking energy: -168.357 Base-Backbone interact. energy: -2.352 local terms energy: -189.677349 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -677.974193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.974193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.974193 (E_RNA) where: Base-Base interactions energy: -394.941 where: short stacking energy: -135.343 Base-Backbone interact. energy: 12.892 local terms energy: -169.925300 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -17.386 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: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1049.000705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.000705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.200705 (E_RNA) where: Base-Base interactions energy: -639.750 where: short stacking energy: -246.131 Base-Backbone interact. energy: -0.781 local terms energy: -271.670113 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -58.460 flat angles P-C4'-P energy: -44.597 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: -136.800 (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: 326 Temperature: 0.950000 Total energy: -1048.577920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.577920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.777920 (E_RNA) where: Base-Base interactions energy: -639.938 where: short stacking energy: -260.308 Base-Backbone interact. energy: 0.530 local terms energy: -272.370539 where: bonds (distance) C4'-P energy: -50.162 bonds (distance) P-C4' energy: -52.637 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -74.603 Dist. restrs. and SS energy: -136.800 (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: 326 Temperature: 1.000000 Total energy: -992.053940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.053940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.053940 (E_RNA) where: Base-Base interactions energy: -595.093 where: short stacking energy: -228.594 Base-Backbone interact. energy: -0.091 local terms energy: -261.870742 where: bonds (distance) C4'-P energy: -53.685 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -59.599 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -59.599 Dist. restrs. and SS energy: -135.000 (S_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: 326 Temperature: 1.050000 Total energy: -895.765443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.765443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.165443 (E_RNA) where: Base-Base interactions energy: -519.341 where: short stacking energy: -235.592 Base-Backbone interact. energy: -0.357 local terms energy: -246.467365 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -48.537 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -68.746 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -879.844497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.844497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.244497 (E_RNA) where: Base-Base interactions energy: -512.927 where: short stacking energy: -217.169 Base-Backbone interact. energy: -0.755 local terms energy: -236.562851 where: bonds (distance) C4'-P energy: -48.723 bonds (distance) P-C4' energy: -54.480 flat angles C4'-P-C4' energy: -46.522 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -53.929 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: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -864.318254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.318254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.318254 (E_RNA) where: Base-Base interactions energy: -502.236 where: short stacking energy: -192.612 Base-Backbone interact. energy: 0.273 local terms energy: -227.355500 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -55.391 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -821.706055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.706055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.906055 (E_RNA) where: Base-Base interactions energy: -464.582 where: short stacking energy: -161.024 Base-Backbone interact. energy: 0.198 local terms energy: -220.521979 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: -136.800 (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: 326 Temperature: 1.250000 Total energy: -784.861630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.861630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.061630 (E_RNA) where: Base-Base interactions energy: -457.221 where: short stacking energy: -173.603 Base-Backbone interact. energy: 3.712 local terms energy: -194.553219 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -709.021253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.021253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.021253 (E_RNA) where: Base-Base interactions energy: -380.109 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.103 local terms energy: -193.809817 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: -135.000 (S_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: 326 Temperature: 1.350000 Total energy: -777.358363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.358363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.358363 (E_RNA) where: Base-Base interactions energy: -447.962 where: short stacking energy: -161.317 Base-Backbone interact. energy: -1.511 local terms energy: -192.884829 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: -135.000 (S_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: 327 Temperature: 0.900000 Total energy: -1065.802452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.802452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.602452 (E_RNA) where: Base-Base interactions energy: -654.279 where: short stacking energy: -251.075 Base-Backbone interact. energy: -1.004 local terms energy: -277.318779 where: bonds (distance) C4'-P energy: -56.961 bonds (distance) P-C4' energy: -60.271 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -66.167 Dist. restrs. and SS energy: -133.200 (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: 327 Temperature: 0.950000 Total energy: -1034.868012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.868012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.468012 (E_RNA) where: Base-Base interactions energy: -626.400 where: short stacking energy: -248.271 Base-Backbone interact. energy: -1.555 local terms energy: -275.512754 where: bonds (distance) C4'-P energy: -60.846 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -72.630 Dist. restrs. and SS energy: -131.400 (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: 327 Temperature: 1.000000 Total energy: -988.600745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.600745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.400745 (E_RNA) where: Base-Base interactions energy: -596.203 where: short stacking energy: -225.773 Base-Backbone interact. energy: 0.288 local terms energy: -259.486196 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -41.582 tors. eta vs tors. theta energy: -59.859 Dist. restrs. and SS energy: -133.200 (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: 327 Temperature: 1.050000 Total energy: -957.741472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.741472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.941472 (E_RNA) where: Base-Base interactions energy: -558.320 where: short stacking energy: -242.829 Base-Backbone interact. energy: -0.703 local terms energy: -261.918671 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -58.158 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -67.268 Dist. restrs. and SS energy: -136.800 (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: -866.033716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.033716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.233716 (E_RNA) where: Base-Base interactions energy: -498.853 where: short stacking energy: -207.516 Base-Backbone interact. energy: -0.259 local terms energy: -230.121678 where: bonds (distance) C4'-P energy: -50.644 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -55.218 Dist. restrs. and SS energy: -136.800 (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: 327 Temperature: 1.150000 Total energy: -864.107300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.107300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.107300 (E_RNA) where: Base-Base interactions energy: -498.882 where: short stacking energy: -209.566 Base-Backbone interact. energy: -1.835 local terms energy: -228.389958 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -56.351 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -835.305911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.305911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.305911 (E_RNA) where: Base-Base interactions energy: -464.781 where: short stacking energy: -185.367 Base-Backbone interact. energy: -2.348 local terms energy: -233.177181 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -49.004 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -780.686623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.686623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.486623 (E_RNA) where: Base-Base interactions energy: -425.866 where: short stacking energy: -166.646 Base-Backbone interact. energy: 2.897 local terms energy: -224.517950 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: -133.200 (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: 327 Temperature: 1.300000 Total energy: -746.952593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.952593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.952593 (E_RNA) where: Base-Base interactions energy: -428.624 where: short stacking energy: -174.130 Base-Backbone interact. energy: 0.132 local terms energy: -192.460947 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -34.493 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: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -733.872283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.872283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.672283 (E_RNA) where: Base-Base interactions energy: -418.856 where: short stacking energy: -161.327 Base-Backbone interact. energy: -1.441 local terms energy: -180.375955 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -48.900 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: -133.200 (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: 328 Temperature: 0.900000 Total energy: -1052.435052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.435052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.635052 (E_RNA) where: Base-Base interactions energy: -623.693 where: short stacking energy: -241.877 Base-Backbone interact. energy: -1.497 local terms energy: -290.444323 where: bonds (distance) C4'-P energy: -55.366 bonds (distance) P-C4' energy: -54.854 flat angles C4'-P-C4' energy: -66.202 flat angles P-C4'-P energy: -41.450 tors. eta vs tors. theta energy: -72.573 Dist. restrs. and SS energy: -136.800 (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: 328 Temperature: 0.950000 Total energy: -1002.091739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.091739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.891739 (E_RNA) where: Base-Base interactions energy: -599.759 where: short stacking energy: -227.383 Base-Backbone interact. energy: -1.450 local terms energy: -267.682612 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -58.916 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -63.414 Dist. restrs. and SS energy: -133.200 (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: 328 Temperature: 1.000000 Total energy: -1009.295201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.295201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.095201 (E_RNA) where: Base-Base interactions energy: -615.951 where: short stacking energy: -248.841 Base-Backbone interact. energy: 2.786 local terms energy: -262.929810 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -59.363 flat angles C4'-P-C4' energy: -59.271 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: -133.200 (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: 328 Temperature: 1.050000 Total energy: -925.811534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.811534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.011534 (E_RNA) where: Base-Base interactions energy: -528.263 where: short stacking energy: -213.809 Base-Backbone interact. energy: -1.476 local terms energy: -259.272950 where: bonds (distance) C4'-P energy: -60.140 bonds (distance) P-C4' energy: -54.769 flat angles C4'-P-C4' energy: -49.540 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: -136.800 (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: 328 Temperature: 1.100000 Total energy: -906.587677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.587677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.587677 (E_RNA) where: Base-Base interactions energy: -522.694 where: short stacking energy: -217.369 Base-Backbone interact. energy: 0.536 local terms energy: -249.429116 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -59.686 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -62.630 Dist. restrs. and SS energy: -135.000 (S_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: 328 Temperature: 1.150000 Total energy: -882.015025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.015025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.215025 (E_RNA) where: Base-Base interactions energy: -507.509 where: short stacking energy: -220.075 Base-Backbone interact. energy: 2.612 local terms energy: -240.317587 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: -136.800 (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: 328 Temperature: 1.200000 Total energy: -794.977088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.977088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.977088 (E_RNA) where: Base-Base interactions energy: -459.357 where: short stacking energy: -191.057 Base-Backbone interact. energy: -0.391 local terms energy: -200.228562 where: bonds (distance) C4'-P energy: -36.604 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -785.474990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.474990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.474990 (E_RNA) where: Base-Base interactions energy: -442.137 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.552 local terms energy: -207.786169 where: bonds (distance) C4'-P energy: -48.248 bonds (distance) P-C4' energy: -51.955 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: -135.000 (S_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: 328 Temperature: 1.300000 Total energy: -755.929954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.929954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.129954 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -176.022 Base-Backbone interact. energy: -0.932 local terms energy: -191.695801 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -691.899128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.899128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.499128 (E_RNA) where: Base-Base interactions energy: -390.523 where: short stacking energy: -141.515 Base-Backbone interact. energy: -1.811 local terms energy: -177.165570 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -27.409 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: 329 Temperature: 0.900000 Total energy: -1051.912192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.912192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.112192 (E_RNA) where: Base-Base interactions energy: -631.774 where: short stacking energy: -253.528 Base-Backbone interact. energy: -1.547 local terms energy: -281.790803 where: bonds (distance) C4'-P energy: -52.976 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -71.152 Dist. restrs. and SS energy: -136.800 (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: 329 Temperature: 0.950000 Total energy: -1055.388733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.388733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.188733 (E_RNA) where: Base-Base interactions energy: -631.496 where: short stacking energy: -250.299 Base-Backbone interact. energy: -0.386 local terms energy: -290.306377 where: bonds (distance) C4'-P energy: -56.673 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -67.476 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -68.765 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -979.460438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.460438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.260438 (E_RNA) where: Base-Base interactions energy: -598.437 where: short stacking energy: -227.922 Base-Backbone interact. energy: -0.505 local terms energy: -247.318728 where: bonds (distance) C4'-P energy: -53.389 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -55.844 Dist. restrs. and SS energy: -133.200 (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: 329 Temperature: 1.050000 Total energy: -876.882190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.882190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.882190 (E_RNA) where: Base-Base interactions energy: -507.860 where: short stacking energy: -211.023 Base-Backbone interact. energy: 0.608 local terms energy: -234.630507 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -44.010 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -885.022044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.022044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.822044 (E_RNA) where: Base-Base interactions energy: -521.422 where: short stacking energy: -211.311 Base-Backbone interact. energy: -1.571 local terms energy: -228.828789 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: -133.200 (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: 329 Temperature: 1.150000 Total energy: -847.120583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.120583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.120583 (E_RNA) where: Base-Base interactions energy: -478.753 where: short stacking energy: -192.957 Base-Backbone interact. energy: 0.492 local terms energy: -233.859149 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -798.965839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.965839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.565839 (E_RNA) where: Base-Base interactions energy: -450.848 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.300 local terms energy: -216.417588 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -58.247 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: -131.400 (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: 329 Temperature: 1.250000 Total energy: -832.574625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.574625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.574625 (E_RNA) where: Base-Base interactions energy: -485.534 where: short stacking energy: -206.016 Base-Backbone interact. energy: 5.358 local terms energy: -217.398452 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: -135.000 (S_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: 329 Temperature: 1.300000 Total energy: -771.802799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.802799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.002799 (E_RNA) where: Base-Base interactions energy: -432.238 where: short stacking energy: -183.214 Base-Backbone interact. energy: -0.936 local terms energy: -201.828457 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -697.152410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.152410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.952410 (E_RNA) where: Base-Base interactions energy: -375.648 where: short stacking energy: -151.476 Base-Backbone interact. energy: 4.655 local terms energy: -201.959017 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -34.947 Dist. restrs. and SS energy: -124.200 (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: 330 Temperature: 0.900000 Total energy: -1049.605694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.605694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.805694 (E_RNA) where: Base-Base interactions energy: -632.568 where: short stacking energy: -248.151 Base-Backbone interact. energy: 0.171 local terms energy: -280.408688 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -60.455 flat angles C4'-P-C4' energy: -63.398 flat angles P-C4'-P energy: -36.690 tors. eta vs tors. theta energy: -66.126 Dist. restrs. and SS energy: -136.800 (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: 330 Temperature: 0.950000 Total energy: -1029.403222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.403222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.403222 (E_RNA) where: Base-Base interactions energy: -624.130 where: short stacking energy: -251.546 Base-Backbone interact. energy: 1.226 local terms energy: -271.499168 where: bonds (distance) C4'-P energy: -53.177 bonds (distance) P-C4' energy: -52.609 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -68.685 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -967.231733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.231733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.231733 (E_RNA) where: Base-Base interactions energy: -559.205 where: short stacking energy: -231.257 Base-Backbone interact. energy: 2.163 local terms energy: -275.190342 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -64.119 flat angles C4'-P-C4' energy: -57.713 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -60.995 Dist. restrs. and SS energy: -135.000 (S_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: 330 Temperature: 1.050000 Total energy: -881.375029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.375029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.375029 (E_RNA) where: Base-Base interactions energy: -505.607 where: short stacking energy: -209.718 Base-Backbone interact. energy: -0.424 local terms energy: -240.343492 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -52.951 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: -135.000 (S_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: 330 Temperature: 1.100000 Total energy: -865.200175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.200175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.000175 (E_RNA) where: Base-Base interactions energy: -477.073 where: short stacking energy: -199.718 Base-Backbone interact. energy: -1.685 local terms energy: -253.242194 where: bonds (distance) C4'-P energy: -55.242 bonds (distance) P-C4' energy: -54.119 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: -133.200 (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: 330 Temperature: 1.150000 Total energy: -870.453307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.453307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.453307 (E_RNA) where: Base-Base interactions energy: -499.439 where: short stacking energy: -196.489 Base-Backbone interact. energy: -0.836 local terms energy: -235.178088 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -60.246 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -54.597 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -825.612827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.612827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.812827 (E_RNA) where: Base-Base interactions energy: -474.563 where: short stacking energy: -186.526 Base-Backbone interact. energy: 1.194 local terms energy: -215.444118 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: -136.800 (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: 330 Temperature: 1.250000 Total energy: -789.056249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.056249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.656249 (E_RNA) where: Base-Base interactions energy: -441.809 where: short stacking energy: -163.940 Base-Backbone interact. energy: -1.434 local terms energy: -214.413313 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -761.173269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.173269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.373269 (E_RNA) where: Base-Base interactions energy: -423.941 where: short stacking energy: -180.852 Base-Backbone interact. energy: 2.346 local terms energy: -202.777740 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -45.649 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -691.958550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.958550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.758550 (E_RNA) where: Base-Base interactions energy: -372.068 where: short stacking energy: -160.149 Base-Backbone interact. energy: -3.141 local terms energy: -201.549679 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -31.137 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: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1040.220494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.220494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.020494 (E_RNA) where: Base-Base interactions energy: -643.485 where: short stacking energy: -244.045 Base-Backbone interact. energy: -0.691 local terms energy: -262.844853 where: bonds (distance) C4'-P energy: -58.842 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -61.506 Dist. restrs. and SS energy: -133.200 (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: 331 Temperature: 0.950000 Total energy: -1026.603598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.603598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.803598 (E_RNA) where: Base-Base interactions energy: -618.675 where: short stacking energy: -248.556 Base-Backbone interact. energy: 0.406 local terms energy: -271.534451 where: bonds (distance) C4'-P energy: -56.607 bonds (distance) P-C4' energy: -57.538 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -64.836 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -976.144646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.144646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.344646 (E_RNA) where: Base-Base interactions energy: -585.555 where: short stacking energy: -241.370 Base-Backbone interact. energy: 0.335 local terms energy: -254.124794 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -51.296 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -62.256 Dist. restrs. and SS energy: -136.800 (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: 331 Temperature: 1.050000 Total energy: -865.398973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.398973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.598973 (E_RNA) where: Base-Base interactions energy: -502.639 where: short stacking energy: -196.917 Base-Backbone interact. energy: 0.935 local terms energy: -226.895136 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: -136.800 (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: 331 Temperature: 1.100000 Total energy: -878.197133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.197133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.197133 (E_RNA) where: Base-Base interactions energy: -492.890 where: short stacking energy: -206.960 Base-Backbone interact. energy: 2.217 local terms energy: -252.523853 where: bonds (distance) C4'-P energy: -58.314 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -54.452 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -903.501345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.501345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.701345 (E_RNA) where: Base-Base interactions energy: -526.664 where: short stacking energy: -210.058 Base-Backbone interact. energy: -1.123 local terms energy: -238.913731 where: bonds (distance) C4'-P energy: -46.087 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -56.394 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -59.692 Dist. restrs. and SS energy: -136.800 (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: 331 Temperature: 1.200000 Total energy: -807.774560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.774560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.374560 (E_RNA) where: Base-Base interactions energy: -459.169 where: short stacking energy: -171.050 Base-Backbone interact. energy: 1.925 local terms energy: -219.129848 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -52.005 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: -131.400 (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: 331 Temperature: 1.250000 Total energy: -778.809636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.809636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.809636 (E_RNA) where: Base-Base interactions energy: -421.263 where: short stacking energy: -170.725 Base-Backbone interact. energy: -2.057 local terms energy: -220.489825 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: -135.000 (S_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: 331 Temperature: 1.300000 Total energy: -758.523122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.523122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.923122 (E_RNA) where: Base-Base interactions energy: -438.974 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.970 local terms energy: -188.979759 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -35.087 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: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -688.295624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.295624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.695624 (E_RNA) where: Base-Base interactions energy: -381.053 where: short stacking energy: -159.510 Base-Backbone interact. energy: -1.372 local terms energy: -185.270937 where: bonds (distance) C4'-P energy: -54.363 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -26.979 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: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1034.832914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.832914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.832914 (E_RNA) where: Base-Base interactions energy: -633.701 where: short stacking energy: -261.081 Base-Backbone interact. energy: -0.139 local terms energy: -265.993130 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -53.619 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -65.947 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -1030.378527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.378527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.978527 (E_RNA) where: Base-Base interactions energy: -618.013 where: short stacking energy: -243.331 Base-Backbone interact. energy: -0.942 local terms energy: -280.023668 where: bonds (distance) C4'-P energy: -60.837 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -70.506 Dist. restrs. and SS energy: -131.400 (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: 332 Temperature: 1.000000 Total energy: -993.065571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.065571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.065571 (E_RNA) where: Base-Base interactions energy: -601.357 where: short stacking energy: -243.794 Base-Backbone interact. energy: -4.158 local terms energy: -252.550617 where: bonds (distance) C4'-P energy: -52.791 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -63.649 Dist. restrs. and SS energy: -135.000 (S_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: 332 Temperature: 1.050000 Total energy: -933.487036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.487036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.287036 (E_RNA) where: Base-Base interactions energy: -552.872 where: short stacking energy: -214.313 Base-Backbone interact. energy: -0.550 local terms energy: -246.864347 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -58.011 flat angles C4'-P-C4' energy: -61.771 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: -133.200 (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: 332 Temperature: 1.100000 Total energy: -864.737255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.737255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.737255 (E_RNA) where: Base-Base interactions energy: -499.473 where: short stacking energy: -208.058 Base-Backbone interact. energy: -0.635 local terms energy: -229.629109 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -58.957 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -916.044289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.044289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.844289 (E_RNA) where: Base-Base interactions energy: -530.199 where: short stacking energy: -220.857 Base-Backbone interact. energy: -1.460 local terms energy: -251.184493 where: bonds (distance) C4'-P energy: -53.540 bonds (distance) P-C4' energy: -54.662 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -60.717 Dist. restrs. and SS energy: -133.200 (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: 332 Temperature: 1.200000 Total energy: -816.274433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.274433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.874433 (E_RNA) where: Base-Base interactions energy: -468.180 where: short stacking energy: -172.296 Base-Backbone interact. energy: -0.981 local terms energy: -215.713550 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -54.418 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: -131.400 (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: 332 Temperature: 1.250000 Total energy: -800.180329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.180329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.180329 (E_RNA) where: Base-Base interactions energy: -460.904 where: short stacking energy: -169.383 Base-Backbone interact. energy: 1.552 local terms energy: -205.827643 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: -135.000 (S_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: 332 Temperature: 1.300000 Total energy: -780.328246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.328246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.328246 (E_RNA) where: Base-Base interactions energy: -459.775 where: short stacking energy: -183.432 Base-Backbone interact. energy: -0.406 local terms energy: -185.147668 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -703.629646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.629646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.629646 (E_RNA) where: Base-Base interactions energy: -374.630 where: short stacking energy: -147.082 Base-Backbone interact. energy: 5.124 local terms energy: -208.123529 where: bonds (distance) C4'-P energy: -52.003 bonds (distance) P-C4' energy: -50.484 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -31.923 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: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1045.237852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.237852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.437852 (E_RNA) where: Base-Base interactions energy: -639.925 where: short stacking energy: -265.377 Base-Backbone interact. energy: -0.690 local terms energy: -267.823342 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -57.101 flat angles C4'-P-C4' energy: -60.394 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -64.921 Dist. restrs. and SS energy: -136.800 (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: 333 Temperature: 0.950000 Total energy: -1009.186358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.186358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.386358 (E_RNA) where: Base-Base interactions energy: -592.957 where: short stacking energy: -235.519 Base-Backbone interact. energy: -2.256 local terms energy: -277.172842 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -58.494 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -45.761 tors. eta vs tors. theta energy: -66.283 Dist. restrs. and SS energy: -136.800 (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: 333 Temperature: 1.000000 Total energy: -989.283189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.283189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.483189 (E_RNA) where: Base-Base interactions energy: -594.013 where: short stacking energy: -238.687 Base-Backbone interact. energy: -1.896 local terms energy: -256.573486 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -62.983 Dist. restrs. and SS energy: -136.800 (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: 333 Temperature: 1.050000 Total energy: -961.936422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.936422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.136422 (E_RNA) where: Base-Base interactions energy: -569.526 where: short stacking energy: -248.309 Base-Backbone interact. energy: -0.723 local terms energy: -254.887526 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -51.214 flat angles C4'-P-C4' energy: -60.046 flat angles P-C4'-P energy: -40.044 tors. eta vs tors. theta energy: -66.792 Dist. restrs. and SS energy: -136.800 (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: 333 Temperature: 1.100000 Total energy: -880.217804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.217804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.817804 (E_RNA) where: Base-Base interactions energy: -499.675 where: short stacking energy: -211.325 Base-Backbone interact. energy: -0.027 local terms energy: -249.115482 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -45.570 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -63.139 Dist. restrs. and SS energy: -131.400 (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: 333 Temperature: 1.150000 Total energy: -879.793675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.793675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.993675 (E_RNA) where: Base-Base interactions energy: -504.430 where: short stacking energy: -211.584 Base-Backbone interact. energy: -1.232 local terms energy: -237.331677 where: bonds (distance) C4'-P energy: -52.344 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -58.512 Dist. restrs. and SS energy: -136.800 (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: 333 Temperature: 1.200000 Total energy: -805.864457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.864457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.864457 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -173.823 Base-Backbone interact. energy: -1.651 local terms energy: -229.485413 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -36.262 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -759.582767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.582767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.382767 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -169.693 Base-Backbone interact. energy: 1.918 local terms energy: -206.955885 where: bonds (distance) C4'-P energy: -51.617 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -38.989 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: -133.200 (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: 333 Temperature: 1.300000 Total energy: -767.660875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.660875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.060875 (E_RNA) where: Base-Base interactions energy: -430.682 where: short stacking energy: -169.328 Base-Backbone interact. energy: -1.804 local terms energy: -205.574996 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -762.369316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.369316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.369316 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -176.403 Base-Backbone interact. energy: -1.067 local terms energy: -203.343584 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1051.992988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.992988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.192988 (E_RNA) where: Base-Base interactions energy: -642.978 where: short stacking energy: -267.383 Base-Backbone interact. energy: -1.199 local terms energy: -271.015650 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -60.768 flat angles C4'-P-C4' energy: -58.543 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -69.515 Dist. restrs. and SS energy: -136.800 (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: 334 Temperature: 0.950000 Total energy: -1012.358593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.358593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.358593 (E_RNA) where: Base-Base interactions energy: -606.818 where: short stacking energy: -241.656 Base-Backbone interact. energy: -1.337 local terms energy: -269.203433 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -55.072 flat angles C4'-P-C4' energy: -59.811 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -64.618 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -961.060061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.060061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.260061 (E_RNA) where: Base-Base interactions energy: -567.726 where: short stacking energy: -245.795 Base-Backbone interact. energy: -2.289 local terms energy: -254.245505 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -51.145 flat angles P-C4'-P energy: -43.394 tors. eta vs tors. theta energy: -66.205 Dist. restrs. and SS energy: -136.800 (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: 334 Temperature: 1.050000 Total energy: -959.024114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.024114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.024114 (E_RNA) where: Base-Base interactions energy: -567.639 where: short stacking energy: -221.935 Base-Backbone interact. energy: -0.565 local terms energy: -255.819519 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -62.117 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -65.020 Dist. restrs. and SS energy: -135.000 (S_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: 334 Temperature: 1.100000 Total energy: -893.137903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.137903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.737903 (E_RNA) where: Base-Base interactions energy: -509.033 where: short stacking energy: -208.355 Base-Backbone interact. energy: -0.934 local terms energy: -251.771457 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -59.056 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -59.852 Dist. restrs. and SS energy: -131.400 (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: 334 Temperature: 1.150000 Total energy: -849.471348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.471348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.671348 (E_RNA) where: Base-Base interactions energy: -492.523 where: short stacking energy: -202.815 Base-Backbone interact. energy: -0.532 local terms energy: -219.616249 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -46.668 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: -136.800 (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: 334 Temperature: 1.200000 Total energy: -785.626018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.626018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.826018 (E_RNA) where: Base-Base interactions energy: -445.245 where: short stacking energy: -183.391 Base-Backbone interact. energy: -1.429 local terms energy: -211.151759 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -46.094 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: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -819.352455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.352455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.352455 (E_RNA) where: Base-Base interactions energy: -471.441 where: short stacking energy: -196.577 Base-Backbone interact. energy: 0.178 local terms energy: -213.089803 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: -135.000 (S_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: 334 Temperature: 1.300000 Total energy: -767.541419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.541419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.141419 (E_RNA) where: Base-Base interactions energy: -440.432 where: short stacking energy: -169.588 Base-Backbone interact. energy: -0.203 local terms energy: -195.507249 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -729.325282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.325282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.925282 (E_RNA) where: Base-Base interactions energy: -412.000 where: short stacking energy: -152.152 Base-Backbone interact. energy: -1.322 local terms energy: -184.602675 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1052.120958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.120958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.320958 (E_RNA) where: Base-Base interactions energy: -640.236 where: short stacking energy: -249.408 Base-Backbone interact. energy: -1.140 local terms energy: -273.945188 where: bonds (distance) C4'-P energy: -55.238 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -64.212 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -64.360 Dist. restrs. and SS energy: -136.800 (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: 335 Temperature: 0.950000 Total energy: -1028.617123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.617123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.417123 (E_RNA) where: Base-Base interactions energy: -631.663 where: short stacking energy: -255.915 Base-Backbone interact. energy: -0.483 local terms energy: -263.271350 where: bonds (distance) C4'-P energy: -59.333 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -64.352 Dist. restrs. and SS energy: -133.200 (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: 335 Temperature: 1.000000 Total energy: -960.197213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.197213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.397213 (E_RNA) where: Base-Base interactions energy: -550.940 where: short stacking energy: -209.509 Base-Backbone interact. energy: -0.483 local terms energy: -271.974106 where: bonds (distance) C4'-P energy: -53.442 bonds (distance) P-C4' energy: -54.374 flat angles C4'-P-C4' energy: -55.538 flat angles P-C4'-P energy: -43.712 tors. eta vs tors. theta energy: -64.908 Dist. restrs. and SS energy: -136.800 (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: 335 Temperature: 1.050000 Total energy: -963.588471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.588471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.788471 (E_RNA) where: Base-Base interactions energy: -561.808 where: short stacking energy: -221.312 Base-Backbone interact. energy: -0.285 local terms energy: -264.694869 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -60.018 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: -136.800 (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: 335 Temperature: 1.100000 Total energy: -854.088345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.088345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.288345 (E_RNA) where: Base-Base interactions energy: -495.127 where: short stacking energy: -189.799 Base-Backbone interact. energy: -1.339 local terms energy: -220.821925 where: bonds (distance) C4'-P energy: -55.174 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: -136.800 (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: 335 Temperature: 1.150000 Total energy: -888.388269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.388269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.588269 (E_RNA) where: Base-Base interactions energy: -512.562 where: short stacking energy: -208.791 Base-Backbone interact. energy: -1.114 local terms energy: -237.912628 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -51.038 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -53.522 Dist. restrs. and SS energy: -136.800 (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: 335 Temperature: 1.200000 Total energy: -793.097676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.097676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.097676 (E_RNA) where: Base-Base interactions energy: -436.421 where: short stacking energy: -179.506 Base-Backbone interact. energy: -1.046 local terms energy: -220.631267 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -59.416 flat angles C4'-P-C4' energy: -57.116 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -802.923019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.923019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.923019 (E_RNA) where: Base-Base interactions energy: -458.149 where: short stacking energy: -198.136 Base-Backbone interact. energy: 1.089 local terms energy: -210.862720 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -50.152 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: -135.000 (S_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: 335 Temperature: 1.300000 Total energy: -762.992258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.992258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.992258 (E_RNA) where: Base-Base interactions energy: -423.741 where: short stacking energy: -159.204 Base-Backbone interact. energy: 1.385 local terms energy: -205.636150 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: -135.000 (S_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: 335 Temperature: 1.350000 Total energy: -720.852810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.852810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.652810 (E_RNA) where: Base-Base interactions energy: -392.665 where: short stacking energy: -146.181 Base-Backbone interact. energy: 1.657 local terms energy: -196.645221 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: -133.200 (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: 336 Temperature: 0.900000 Total energy: -1051.724869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.724869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.724869 (E_RNA) where: Base-Base interactions energy: -636.251 where: short stacking energy: -241.484 Base-Backbone interact. energy: 1.314 local terms energy: -281.787945 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -52.810 flat angles C4'-P-C4' energy: -62.898 flat angles P-C4'-P energy: -47.766 tors. eta vs tors. theta energy: -64.450 Dist. restrs. and SS energy: -135.000 (S_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: 336 Temperature: 0.950000 Total energy: -1020.618426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.618426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.818426 (E_RNA) where: Base-Base interactions energy: -626.576 where: short stacking energy: -233.778 Base-Backbone interact. energy: -1.208 local terms energy: -256.034224 where: bonds (distance) C4'-P energy: -52.730 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -57.977 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -66.713 Dist. restrs. and SS energy: -136.800 (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: 336 Temperature: 1.000000 Total energy: -954.533019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.533019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.533019 (E_RNA) where: Base-Base interactions energy: -569.240 where: short stacking energy: -232.592 Base-Backbone interact. energy: -1.334 local terms energy: -248.958952 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -62.471 Dist. restrs. and SS energy: -135.000 (S_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: 336 Temperature: 1.050000 Total energy: -955.503642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.503642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.103642 (E_RNA) where: Base-Base interactions energy: -562.474 where: short stacking energy: -247.545 Base-Backbone interact. energy: -0.964 local terms energy: -260.665409 where: bonds (distance) C4'-P energy: -52.067 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -54.564 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -69.968 Dist. restrs. and SS energy: -131.400 (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: 336 Temperature: 1.100000 Total energy: -893.598497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.598497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.798497 (E_RNA) where: Base-Base interactions energy: -512.001 where: short stacking energy: -201.192 Base-Backbone interact. energy: -1.140 local terms energy: -243.657418 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -59.354 Dist. restrs. and SS energy: -136.800 (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: 336 Temperature: 1.150000 Total energy: -845.845782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.845782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.645782 (E_RNA) where: Base-Base interactions energy: -475.178 where: short stacking energy: -190.183 Base-Backbone interact. energy: -1.679 local terms energy: -235.788180 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -39.338 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: -133.200 (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: 336 Temperature: 1.200000 Total energy: -814.123836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.123836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.323836 (E_RNA) where: Base-Base interactions energy: -461.609 where: short stacking energy: -194.168 Base-Backbone interact. energy: 0.356 local terms energy: -216.070859 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: -136.800 (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: -784.923028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.923028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.923028 (E_RNA) where: Base-Base interactions energy: -443.532 where: short stacking energy: -184.434 Base-Backbone interact. energy: -0.296 local terms energy: -206.095790 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: -135.000 (S_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: 336 Temperature: 1.300000 Total energy: -801.297308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.297308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.297308 (E_RNA) where: Base-Base interactions energy: -442.001 where: short stacking energy: -187.221 Base-Backbone interact. energy: 2.160 local terms energy: -226.456683 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -58.516 flat angles P-C4'-P energy: -35.430 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: -135.000 (S_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: 336 Temperature: 1.350000 Total energy: -734.154295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.154295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.754295 (E_RNA) where: Base-Base interactions energy: -400.294 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.480 local terms energy: -201.980357 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -49.526 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1058.690428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.690428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.890428 (E_RNA) where: Base-Base interactions energy: -648.368 where: short stacking energy: -244.519 Base-Backbone interact. energy: -1.243 local terms energy: -272.279080 where: bonds (distance) C4'-P energy: -62.273 bonds (distance) P-C4' energy: -50.462 flat angles C4'-P-C4' energy: -55.565 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -64.240 Dist. restrs. and SS energy: -136.800 (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: 337 Temperature: 0.950000 Total energy: -1021.487203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.487203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.487203 (E_RNA) where: Base-Base interactions energy: -611.322 where: short stacking energy: -245.860 Base-Backbone interact. energy: -1.622 local terms energy: -273.543103 where: bonds (distance) C4'-P energy: -54.691 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -60.921 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -62.483 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1011.265222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.265222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.465222 (E_RNA) where: Base-Base interactions energy: -597.523 where: short stacking energy: -256.942 Base-Backbone interact. energy: -1.197 local terms energy: -275.745336 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -58.162 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -69.760 Dist. restrs. and SS energy: -136.800 (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: 337 Temperature: 1.050000 Total energy: -969.559989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.559989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.559989 (E_RNA) where: Base-Base interactions energy: -564.617 where: short stacking energy: -227.864 Base-Backbone interact. energy: 0.267 local terms energy: -270.210433 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -75.318 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -911.969848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.969848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.369848 (E_RNA) where: Base-Base interactions energy: -534.749 where: short stacking energy: -221.155 Base-Backbone interact. energy: 0.099 local terms energy: -247.720492 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -56.748 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: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -847.413943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.413943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.613943 (E_RNA) where: Base-Base interactions energy: -498.440 where: short stacking energy: -194.749 Base-Backbone interact. energy: -0.553 local terms energy: -211.620832 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: -136.800 (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: 337 Temperature: 1.200000 Total energy: -804.496882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.496882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.496882 (E_RNA) where: Base-Base interactions energy: -451.900 where: short stacking energy: -180.411 Base-Backbone interact. energy: 0.683 local terms energy: -218.279377 where: bonds (distance) C4'-P energy: -49.558 bonds (distance) P-C4' energy: -57.078 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -790.099446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.099446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.699446 (E_RNA) where: Base-Base interactions energy: -440.111 where: short stacking energy: -171.025 Base-Backbone interact. energy: -1.388 local terms energy: -217.200413 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -60.508 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: -131.400 (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: 337 Temperature: 1.300000 Total energy: -756.073626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.073626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.873626 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -166.113 Base-Backbone interact. energy: -1.031 local terms energy: -201.877188 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: -133.200 (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: 337 Temperature: 1.350000 Total energy: -722.169490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.169490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.169490 (E_RNA) where: Base-Base interactions energy: -395.218 where: short stacking energy: -145.901 Base-Backbone interact. energy: 0.375 local terms energy: -192.326525 where: bonds (distance) C4'-P energy: -52.731 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1067.983112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.983112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.983112 (E_RNA) where: Base-Base interactions energy: -644.513 where: short stacking energy: -264.078 Base-Backbone interact. energy: -2.437 local terms energy: -286.033457 where: bonds (distance) C4'-P energy: -58.249 bonds (distance) P-C4' energy: -55.845 flat angles C4'-P-C4' energy: -65.496 flat angles P-C4'-P energy: -40.553 tors. eta vs tors. theta energy: -65.890 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1028.523763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.523763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.523763 (E_RNA) where: Base-Base interactions energy: -607.670 where: short stacking energy: -235.116 Base-Backbone interact. energy: -2.543 local terms energy: -283.310609 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -54.726 flat angles C4'-P-C4' energy: -64.688 flat angles P-C4'-P energy: -42.526 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -997.953271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.953271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.153271 (E_RNA) where: Base-Base interactions energy: -598.565 where: short stacking energy: -234.857 Base-Backbone interact. energy: -2.581 local terms energy: -260.007132 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -58.232 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -66.212 Dist. restrs. and SS energy: -136.800 (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: 338 Temperature: 1.050000 Total energy: -982.224063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.224063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.424063 (E_RNA) where: Base-Base interactions energy: -582.392 where: short stacking energy: -231.895 Base-Backbone interact. energy: 0.924 local terms energy: -263.956593 where: bonds (distance) C4'-P energy: -53.302 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -55.966 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -70.466 Dist. restrs. and SS energy: -136.800 (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: 338 Temperature: 1.100000 Total energy: -909.939780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.939780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.739780 (E_RNA) where: Base-Base interactions energy: -538.852 where: short stacking energy: -204.653 Base-Backbone interact. energy: -0.788 local terms energy: -237.100348 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -57.501 flat angles C4'-P-C4' energy: -60.055 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -57.302 Dist. restrs. and SS energy: -133.200 (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: 338 Temperature: 1.150000 Total energy: -854.671195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.671195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.271195 (E_RNA) where: Base-Base interactions energy: -499.122 where: short stacking energy: -200.607 Base-Backbone interact. energy: 0.197 local terms energy: -224.346588 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -55.128 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -844.739370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.739370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.939370 (E_RNA) where: Base-Base interactions energy: -472.469 where: short stacking energy: -205.796 Base-Backbone interact. energy: 2.327 local terms energy: -237.797028 where: bonds (distance) C4'-P energy: -56.164 bonds (distance) P-C4' energy: -47.977 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: -136.800 (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: 338 Temperature: 1.250000 Total energy: -772.551522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.551522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.151522 (E_RNA) where: Base-Base interactions energy: -432.225 where: short stacking energy: -172.741 Base-Backbone interact. energy: 1.863 local terms energy: -210.789349 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -758.641674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.641674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.641674 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.594 local terms energy: -191.712873 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -745.223202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.223202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.023202 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -166.991 Base-Backbone interact. energy: -1.276 local terms energy: -183.636311 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: -133.200 (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: 339 Temperature: 0.900000 Total energy: -1070.366588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.366588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.566588 (E_RNA) where: Base-Base interactions energy: -644.197 where: short stacking energy: -248.730 Base-Backbone interact. energy: -1.750 local terms energy: -287.619576 where: bonds (distance) C4'-P energy: -59.651 bonds (distance) P-C4' energy: -64.086 flat angles C4'-P-C4' energy: -61.328 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -61.121 Dist. restrs. and SS energy: -136.800 (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: 339 Temperature: 0.950000 Total energy: -1023.531187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.531187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.531187 (E_RNA) where: Base-Base interactions energy: -618.964 where: short stacking energy: -247.179 Base-Backbone interact. energy: -0.847 local terms energy: -268.719995 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -51.714 flat angles C4'-P-C4' energy: -61.921 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -69.727 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1007.813535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.813535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.813535 (E_RNA) where: Base-Base interactions energy: -629.530 where: short stacking energy: -243.260 Base-Backbone interact. energy: -0.762 local terms energy: -242.521400 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -68.430 Dist. restrs. and SS energy: -135.000 (S_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: 339 Temperature: 1.050000 Total energy: -931.787375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.787375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.787375 (E_RNA) where: Base-Base interactions energy: -534.356 where: short stacking energy: -233.903 Base-Backbone interact. energy: -1.254 local terms energy: -261.177594 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -62.227 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -66.548 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -931.243571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.243571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.243571 (E_RNA) where: Base-Base interactions energy: -540.570 where: short stacking energy: -215.052 Base-Backbone interact. energy: 0.277 local terms energy: -255.950822 where: bonds (distance) C4'-P energy: -52.725 bonds (distance) P-C4' energy: -61.901 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -61.442 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -878.774855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.774855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.374855 (E_RNA) where: Base-Base interactions energy: -518.119 where: short stacking energy: -195.794 Base-Backbone interact. energy: -1.536 local terms energy: -227.720125 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: -131.400 (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: 339 Temperature: 1.200000 Total energy: -836.710947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.710947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.510947 (E_RNA) where: Base-Base interactions energy: -479.790 where: short stacking energy: -182.057 Base-Backbone interact. energy: 0.467 local terms energy: -224.187630 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -30.071 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: -133.200 (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: 339 Temperature: 1.250000 Total energy: -801.248611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.248611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.248611 (E_RNA) where: Base-Base interactions energy: -456.688 where: short stacking energy: -192.070 Base-Backbone interact. energy: 4.677 local terms energy: -214.237014 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -759.490029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.490029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.290029 (E_RNA) where: Base-Base interactions energy: -418.196 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.314 local terms energy: -207.780029 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: -133.200 (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: 339 Temperature: 1.350000 Total energy: -735.277548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.277548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.877549 (E_RNA) where: Base-Base interactions energy: -408.921 where: short stacking energy: -149.981 Base-Backbone interact. energy: -1.330 local terms energy: -193.626075 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1051.446464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.446464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.646464 (E_RNA) where: Base-Base interactions energy: -642.607 where: short stacking energy: -258.992 Base-Backbone interact. energy: -0.744 local terms energy: -271.295048 where: bonds (distance) C4'-P energy: -55.509 bonds (distance) P-C4' energy: -52.248 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -37.495 tors. eta vs tors. theta energy: -68.956 Dist. restrs. and SS energy: -136.800 (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: 340 Temperature: 0.950000 Total energy: -1022.578316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.578316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.578316 (E_RNA) where: Base-Base interactions energy: -622.577 where: short stacking energy: -253.354 Base-Backbone interact. energy: 0.281 local terms energy: -265.282080 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -69.163 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -995.271651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.271651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.471651 (E_RNA) where: Base-Base interactions energy: -598.676 where: short stacking energy: -237.491 Base-Backbone interact. energy: -1.155 local terms energy: -258.640319 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -58.399 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -73.728 Dist. restrs. and SS energy: -136.800 (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: 340 Temperature: 1.050000 Total energy: -945.628197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.628197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.028197 (E_RNA) where: Base-Base interactions energy: -567.954 where: short stacking energy: -218.958 Base-Backbone interact. energy: -1.712 local terms energy: -246.361909 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -53.568 flat angles C4'-P-C4' energy: -50.669 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -55.820 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: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -901.806537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.806537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.806537 (E_RNA) where: Base-Base interactions energy: -521.678 where: short stacking energy: -203.825 Base-Backbone interact. energy: -1.836 local terms energy: -243.292504 where: bonds (distance) C4'-P energy: -56.454 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -56.828 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -881.598147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.598147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.798147 (E_RNA) where: Base-Base interactions energy: -502.776 where: short stacking energy: -209.876 Base-Backbone interact. energy: -0.901 local terms energy: -250.120612 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -50.115 flat angles C4'-P-C4' energy: -55.644 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -65.279 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: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -800.114541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.114541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.114541 (E_RNA) where: Base-Base interactions energy: -452.812 where: short stacking energy: -176.693 Base-Backbone interact. energy: -2.362 local terms energy: -209.940569 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -52.529 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -791.178486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.178486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.778486 (E_RNA) where: Base-Base interactions energy: -452.787 where: short stacking energy: -180.072 Base-Backbone interact. energy: 2.525 local terms energy: -209.516040 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: -131.400 (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: 340 Temperature: 1.300000 Total energy: -757.558990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.558990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.758990 (E_RNA) where: Base-Base interactions energy: -403.444 where: short stacking energy: -151.422 Base-Backbone interact. energy: -2.140 local terms energy: -215.174870 where: bonds (distance) C4'-P energy: -50.402 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: -136.800 (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: 340 Temperature: 1.350000 Total energy: -729.868193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.868193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.068193 (E_RNA) where: Base-Base interactions energy: -399.033 where: short stacking energy: -152.742 Base-Backbone interact. energy: 1.159 local terms energy: -195.193838 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -50.423 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1049.218225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.218225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.218225 (E_RNA) where: Base-Base interactions energy: -650.595 where: short stacking energy: -261.633 Base-Backbone interact. energy: -0.662 local terms energy: -262.961911 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -56.979 flat angles C4'-P-C4' energy: -58.614 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -62.794 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1010.451052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.451052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.451052 (E_RNA) where: Base-Base interactions energy: -604.044 where: short stacking energy: -241.790 Base-Backbone interact. energy: 0.648 local terms energy: -272.054968 where: bonds (distance) C4'-P energy: -60.781 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -41.617 tors. eta vs tors. theta energy: -67.755 Dist. restrs. and SS energy: -135.000 (S_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: 341 Temperature: 1.000000 Total energy: -999.705036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.705036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.905036 (E_RNA) where: Base-Base interactions energy: -612.216 where: short stacking energy: -229.926 Base-Backbone interact. energy: -0.782 local terms energy: -249.906532 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -64.875 Dist. restrs. and SS energy: -136.800 (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: 341 Temperature: 1.050000 Total energy: -937.095849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.095849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.295849 (E_RNA) where: Base-Base interactions energy: -537.683 where: short stacking energy: -217.859 Base-Backbone interact. energy: -1.126 local terms energy: -261.487411 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -61.907 Dist. restrs. and SS energy: -136.800 (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: 341 Temperature: 1.100000 Total energy: -943.289321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.289321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.489321 (E_RNA) where: Base-Base interactions energy: -559.593 where: short stacking energy: -229.776 Base-Backbone interact. energy: -0.357 local terms energy: -246.539556 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -51.108 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -56.379 Dist. restrs. and SS energy: -136.800 (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: 341 Temperature: 1.150000 Total energy: -859.775993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.775993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.975993 (E_RNA) where: Base-Base interactions energy: -504.378 where: short stacking energy: -227.326 Base-Backbone interact. energy: 0.554 local terms energy: -219.152065 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -64.810 Dist. restrs. and SS energy: -136.800 (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: 341 Temperature: 1.200000 Total energy: -787.108054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.108054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.908054 (E_RNA) where: Base-Base interactions energy: -442.262 where: short stacking energy: -184.019 Base-Backbone interact. energy: 0.911 local terms energy: -212.557477 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: -133.200 (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: 341 Temperature: 1.250000 Total energy: -811.339808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.339808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.139808 (E_RNA) where: Base-Base interactions energy: -443.267 where: short stacking energy: -177.064 Base-Backbone interact. energy: -1.352 local terms energy: -233.520887 where: bonds (distance) C4'-P energy: -53.149 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -52.361 Dist. restrs. and SS energy: -133.200 (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: 341 Temperature: 1.300000 Total energy: -758.587586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.587586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.987586 (E_RNA) where: Base-Base interactions energy: -437.317 where: short stacking energy: -172.066 Base-Backbone interact. energy: -0.905 local terms energy: -190.765334 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -49.297 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -29.217 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: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -734.513698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.513698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.713698 (E_RNA) where: Base-Base interactions energy: -415.448 where: short stacking energy: -159.939 Base-Backbone interact. energy: -1.932 local terms energy: -180.334447 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -1048.990663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.990663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.990663 (E_RNA) where: Base-Base interactions energy: -651.280 where: short stacking energy: -260.722 Base-Backbone interact. energy: -0.177 local terms energy: -262.534156 where: bonds (distance) C4'-P energy: -52.091 bonds (distance) P-C4' energy: -46.708 flat angles C4'-P-C4' energy: -62.158 flat angles P-C4'-P energy: -38.261 tors. eta vs tors. theta energy: -63.316 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1033.695205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.695205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.495205 (E_RNA) where: Base-Base interactions energy: -612.581 where: short stacking energy: -258.051 Base-Backbone interact. energy: -1.963 local terms energy: -285.952173 where: bonds (distance) C4'-P energy: -49.961 bonds (distance) P-C4' energy: -63.470 flat angles C4'-P-C4' energy: -57.266 flat angles P-C4'-P energy: -45.159 tors. eta vs tors. theta energy: -70.096 Dist. restrs. and SS energy: -133.200 (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: 342 Temperature: 1.000000 Total energy: -997.454695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.454695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.454695 (E_RNA) where: Base-Base interactions energy: -603.732 where: short stacking energy: -233.441 Base-Backbone interact. energy: -0.804 local terms energy: -257.918977 where: bonds (distance) C4'-P energy: -52.085 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1006.262073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.262073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.262073 (E_RNA) where: Base-Base interactions energy: -607.295 where: short stacking energy: -240.282 Base-Backbone interact. energy: -1.770 local terms energy: -262.196301 where: bonds (distance) C4'-P energy: -54.503 bonds (distance) P-C4' energy: -58.394 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -61.462 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -886.429699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.429699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.229699 (E_RNA) where: Base-Base interactions energy: -510.458 where: short stacking energy: -190.334 Base-Backbone interact. energy: -0.783 local terms energy: -241.988847 where: bonds (distance) C4'-P energy: -49.526 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -54.146 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: -133.200 (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: 342 Temperature: 1.150000 Total energy: -866.458077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.458077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.258077 (E_RNA) where: Base-Base interactions energy: -481.424 where: short stacking energy: -205.491 Base-Backbone interact. energy: -0.139 local terms energy: -251.695003 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -57.121 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -62.847 Dist. restrs. and SS energy: -133.200 (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: 342 Temperature: 1.200000 Total energy: -834.337273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.337273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.137273 (E_RNA) where: Base-Base interactions energy: -468.480 where: short stacking energy: -190.953 Base-Backbone interact. energy: 0.776 local terms energy: -233.432769 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: -133.200 (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: 342 Temperature: 1.250000 Total energy: -761.673981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.673981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.273981 (E_RNA) where: Base-Base interactions energy: -435.044 where: short stacking energy: -174.521 Base-Backbone interact. energy: -1.041 local terms energy: -194.188759 where: bonds (distance) C4'-P energy: -55.678 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: -131.400 (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: 342 Temperature: 1.300000 Total energy: -752.161213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.161213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.361213 (E_RNA) where: Base-Base interactions energy: -435.085 where: short stacking energy: -181.752 Base-Backbone interact. energy: -1.087 local terms energy: -179.189055 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: -136.800 (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: 342 Temperature: 1.350000 Total energy: -723.808458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.808458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.408458 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.551 local terms energy: -187.780371 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -41.940 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1041.522286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.522286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.722286 (E_RNA) where: Base-Base interactions energy: -630.599 where: short stacking energy: -247.767 Base-Backbone interact. energy: -1.886 local terms energy: -272.236556 where: bonds (distance) C4'-P energy: -54.991 bonds (distance) P-C4' energy: -58.864 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -65.509 Dist. restrs. and SS energy: -136.800 (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: 343 Temperature: 0.950000 Total energy: -1022.998782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.998782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.998782 (E_RNA) where: Base-Base interactions energy: -614.481 where: short stacking energy: -241.734 Base-Backbone interact. energy: 0.176 local terms energy: -273.693847 where: bonds (distance) C4'-P energy: -52.953 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -73.936 Dist. restrs. and SS energy: -135.000 (S_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: 343 Temperature: 1.000000 Total energy: -985.903054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.903054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.703054 (E_RNA) where: Base-Base interactions energy: -590.695 where: short stacking energy: -236.766 Base-Backbone interact. energy: -0.977 local terms energy: -261.030416 where: bonds (distance) C4'-P energy: -50.407 bonds (distance) P-C4' energy: -52.418 flat angles C4'-P-C4' energy: -51.715 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -70.321 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -964.039648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.039648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.439648 (E_RNA) where: Base-Base interactions energy: -581.809 where: short stacking energy: -231.831 Base-Backbone interact. energy: 4.638 local terms energy: -257.269056 where: bonds (distance) C4'-P energy: -48.127 bonds (distance) P-C4' energy: -56.968 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -59.016 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -907.061958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.061958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.261958 (E_RNA) where: Base-Base interactions energy: -535.079 where: short stacking energy: -224.025 Base-Backbone interact. energy: -0.318 local terms energy: -234.864938 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -50.703 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -53.801 Dist. restrs. and SS energy: -136.800 (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: 343 Temperature: 1.150000 Total energy: -797.779580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.779580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.579580 (E_RNA) where: Base-Base interactions energy: -453.049 where: short stacking energy: -179.252 Base-Backbone interact. energy: 0.019 local terms energy: -211.550389 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -44.825 Dist. restrs. and SS energy: -133.200 (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: 343 Temperature: 1.200000 Total energy: -831.900667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.900667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.500667 (E_RNA) where: Base-Base interactions energy: -462.843 where: short stacking energy: -187.232 Base-Backbone interact. energy: -0.111 local terms energy: -237.546447 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -53.011 Dist. restrs. and SS energy: -131.400 (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: 343 Temperature: 1.250000 Total energy: -780.349016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.349016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.549016 (E_RNA) where: Base-Base interactions energy: -429.379 where: short stacking energy: -172.745 Base-Backbone interact. energy: 0.367 local terms energy: -223.537568 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -43.289 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: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -748.089587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.089587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.689587 (E_RNA) where: Base-Base interactions energy: -435.260 where: short stacking energy: -189.876 Base-Backbone interact. energy: 8.085 local terms energy: -189.513911 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -715.738787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.738787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.738787 (E_RNA) where: Base-Base interactions energy: -396.149 where: short stacking energy: -152.170 Base-Backbone interact. energy: 0.034 local terms energy: -184.623223 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1053.007257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.007257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.207257 (E_RNA) where: Base-Base interactions energy: -630.578 where: short stacking energy: -258.994 Base-Backbone interact. energy: -0.470 local terms energy: -285.158344 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -62.578 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -74.903 Dist. restrs. and SS energy: -136.800 (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: -1024.343964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.343964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.543964 (E_RNA) where: Base-Base interactions energy: -627.310 where: short stacking energy: -242.047 Base-Backbone interact. energy: 1.571 local terms energy: -261.804602 where: bonds (distance) C4'-P energy: -49.082 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -43.307 tors. eta vs tors. theta energy: -63.019 Dist. restrs. and SS energy: -136.800 (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: 344 Temperature: 1.000000 Total energy: -1005.783691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.783691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.583691 (E_RNA) where: Base-Base interactions energy: -589.573 where: short stacking energy: -243.020 Base-Backbone interact. energy: -1.704 local terms energy: -281.306978 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -58.510 flat angles P-C4'-P energy: -39.223 tors. eta vs tors. theta energy: -75.542 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -941.126904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.126904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.926904 (E_RNA) where: Base-Base interactions energy: -563.241 where: short stacking energy: -224.039 Base-Backbone interact. energy: -1.570 local terms energy: -243.115413 where: bonds (distance) C4'-P energy: -52.894 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -61.712 Dist. restrs. and SS energy: -133.200 (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: 344 Temperature: 1.100000 Total energy: -922.015802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.015802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.215802 (E_RNA) where: Base-Base interactions energy: -526.206 where: short stacking energy: -220.111 Base-Backbone interact. energy: 0.017 local terms energy: -259.026680 where: bonds (distance) C4'-P energy: -55.704 bonds (distance) P-C4' energy: -53.122 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -61.535 Dist. restrs. and SS energy: -136.800 (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: 344 Temperature: 1.150000 Total energy: -809.417960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.417960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.217960 (E_RNA) where: Base-Base interactions energy: -464.383 where: short stacking energy: -181.410 Base-Backbone interact. energy: -0.969 local terms energy: -210.865965 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: -133.200 (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: 344 Temperature: 1.200000 Total energy: -800.048586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.048586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.848586 (E_RNA) where: Base-Base interactions energy: -441.320 where: short stacking energy: -186.200 Base-Backbone interact. energy: -1.476 local terms energy: -224.052747 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -60.653 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: -133.200 (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: 344 Temperature: 1.250000 Total energy: -786.667131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.667131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.667131 (E_RNA) where: Base-Base interactions energy: -444.689 where: short stacking energy: -185.666 Base-Backbone interact. energy: 0.704 local terms energy: -207.681745 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: -135.000 (S_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: 344 Temperature: 1.300000 Total energy: -748.086308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.086308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.886308 (E_RNA) where: Base-Base interactions energy: -405.820 where: short stacking energy: -164.583 Base-Backbone interact. energy: 0.343 local terms energy: -209.410225 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -48.112 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: -133.200 (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: 344 Temperature: 1.350000 Total energy: -697.937739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.937739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.737739 (E_RNA) where: Base-Base interactions energy: -395.645 where: short stacking energy: -144.195 Base-Backbone interact. energy: 6.366 local terms energy: -175.459131 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -24.056 Dist. restrs. and SS energy: -133.200 (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: 345 Temperature: 0.900000 Total energy: -1027.844235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.844235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.444235 (E_RNA) where: Base-Base interactions energy: -625.327 where: short stacking energy: -254.945 Base-Backbone interact. energy: -1.831 local terms energy: -269.285983 where: bonds (distance) C4'-P energy: -57.470 bonds (distance) P-C4' energy: -52.388 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -68.234 Dist. restrs. and SS energy: -131.400 (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: 345 Temperature: 0.950000 Total energy: -1004.331788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.331788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.331788 (E_RNA) where: Base-Base interactions energy: -590.643 where: short stacking energy: -240.447 Base-Backbone interact. energy: -0.292 local terms energy: -278.397365 where: bonds (distance) C4'-P energy: -48.735 bonds (distance) P-C4' energy: -57.352 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -38.217 tors. eta vs tors. theta energy: -72.316 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1017.719859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.719859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.319859 (E_RNA) where: Base-Base interactions energy: -616.008 where: short stacking energy: -231.313 Base-Backbone interact. energy: -1.395 local terms energy: -268.916175 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -60.261 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -65.113 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -969.671833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.671833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.871833 (E_RNA) where: Base-Base interactions energy: -581.310 where: short stacking energy: -222.972 Base-Backbone interact. energy: -0.960 local terms energy: -250.601646 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -55.746 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -59.189 Dist. restrs. and SS energy: -136.800 (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: 345 Temperature: 1.100000 Total energy: -920.885885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.885885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.085885 (E_RNA) where: Base-Base interactions energy: -527.290 where: short stacking energy: -201.017 Base-Backbone interact. energy: 2.459 local terms energy: -259.255165 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -41.636 tors. eta vs tors. theta energy: -62.910 Dist. restrs. and SS energy: -136.800 (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: -814.253819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.253819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.453819 (E_RNA) where: Base-Base interactions energy: -467.348 where: short stacking energy: -161.512 Base-Backbone interact. energy: -1.101 local terms energy: -209.004336 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: -136.800 (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: 345 Temperature: 1.200000 Total energy: -790.886307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.886307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.686307 (E_RNA) where: Base-Base interactions energy: -454.600 where: short stacking energy: -173.280 Base-Backbone interact. energy: 1.613 local terms energy: -204.699822 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: -133.200 (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: 345 Temperature: 1.250000 Total energy: -797.136992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.136992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.336992 (E_RNA) where: Base-Base interactions energy: -426.787 where: short stacking energy: -176.572 Base-Backbone interact. energy: -1.033 local terms energy: -232.516981 where: bonds (distance) C4'-P energy: -52.573 bonds (distance) P-C4' energy: -55.208 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: -136.800 (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: 345 Temperature: 1.300000 Total energy: -750.269006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.269006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.069006 (E_RNA) where: Base-Base interactions energy: -399.802 where: short stacking energy: -158.367 Base-Backbone interact. energy: -1.183 local terms energy: -216.084533 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: -133.200 (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: 345 Temperature: 1.350000 Total energy: -700.800007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.800007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.800007 (E_RNA) where: Base-Base interactions energy: -402.347 where: short stacking energy: -160.205 Base-Backbone interact. energy: -1.257 local terms energy: -162.196176 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1044.884225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.884225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.084225 (E_RNA) where: Base-Base interactions energy: -629.365 where: short stacking energy: -243.262 Base-Backbone interact. energy: -3.860 local terms energy: -274.859239 where: bonds (distance) C4'-P energy: -55.364 bonds (distance) P-C4' energy: -58.449 flat angles C4'-P-C4' energy: -61.378 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -70.388 Dist. restrs. and SS energy: -136.800 (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: 346 Temperature: 0.950000 Total energy: -1007.058737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.058737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.258737 (E_RNA) where: Base-Base interactions energy: -605.067 where: short stacking energy: -224.635 Base-Backbone interact. energy: -0.888 local terms energy: -264.304321 where: bonds (distance) C4'-P energy: -47.702 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -63.578 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -69.371 Dist. restrs. and SS energy: -136.800 (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: 346 Temperature: 1.000000 Total energy: -1012.829454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.829454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.029454 (E_RNA) where: Base-Base interactions energy: -623.730 where: short stacking energy: -236.195 Base-Backbone interact. energy: 0.175 local terms energy: -252.473699 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -55.561 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -65.248 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -980.812654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.812654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.612654 (E_RNA) where: Base-Base interactions energy: -575.062 where: short stacking energy: -240.675 Base-Backbone interact. energy: -1.293 local terms energy: -271.257859 where: bonds (distance) C4'-P energy: -50.677 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -76.121 Dist. restrs. and SS energy: -133.200 (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: 346 Temperature: 1.100000 Total energy: -890.245408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.245408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.245408 (E_RNA) where: Base-Base interactions energy: -511.430 where: short stacking energy: -205.229 Base-Backbone interact. energy: 1.317 local terms energy: -245.131938 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -59.834 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -53.932 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -810.590643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.590643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.590643 (E_RNA) where: Base-Base interactions energy: -462.530 where: short stacking energy: -182.668 Base-Backbone interact. energy: -1.431 local terms energy: -211.629243 where: bonds (distance) C4'-P energy: -44.197 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -54.949 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -817.127159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.127159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.927159 (E_RNA) where: Base-Base interactions energy: -466.790 where: short stacking energy: -183.988 Base-Backbone interact. energy: -2.275 local terms energy: -214.862168 where: bonds (distance) C4'-P energy: -51.216 bonds (distance) P-C4' energy: -53.622 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: -133.200 (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: 346 Temperature: 1.250000 Total energy: -809.036711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.036711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.636711 (E_RNA) where: Base-Base interactions energy: -456.931 where: short stacking energy: -173.952 Base-Backbone interact. energy: -0.631 local terms energy: -220.074954 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -748.033682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.033682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.233682 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.291 local terms energy: -190.915935 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: -127.800 (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: 346 Temperature: 1.350000 Total energy: -723.248619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.248619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.848619 (E_RNA) where: Base-Base interactions energy: -408.153 where: short stacking energy: -153.430 Base-Backbone interact. energy: -2.990 local terms energy: -180.706173 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -45.987 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: -131.400 (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: 347 Temperature: 0.900000 Total energy: -1031.796188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.796188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.796188 (E_RNA) where: Base-Base interactions energy: -613.946 where: short stacking energy: -246.579 Base-Backbone interact. energy: -2.485 local terms energy: -280.365659 where: bonds (distance) C4'-P energy: -51.153 bonds (distance) P-C4' energy: -57.823 flat angles C4'-P-C4' energy: -64.446 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -72.206 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1011.687967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.687967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.687967 (E_RNA) where: Base-Base interactions energy: -637.347 where: short stacking energy: -231.771 Base-Backbone interact. energy: -1.650 local terms energy: -237.691039 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -55.489 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -57.414 Dist. restrs. and SS energy: -135.000 (S_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: 347 Temperature: 1.000000 Total energy: -986.348644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.348644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.348644 (E_RNA) where: Base-Base interactions energy: -568.251 where: short stacking energy: -243.317 Base-Backbone interact. energy: -0.613 local terms energy: -282.484895 where: bonds (distance) C4'-P energy: -63.633 bonds (distance) P-C4' energy: -55.144 flat angles C4'-P-C4' energy: -58.555 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -72.083 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -979.009125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.009125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.009125 (E_RNA) where: Base-Base interactions energy: -593.978 where: short stacking energy: -243.514 Base-Backbone interact. energy: -0.656 local terms energy: -249.374717 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -54.959 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -68.501 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -895.309385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.309385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.309385 (E_RNA) where: Base-Base interactions energy: -514.102 where: short stacking energy: -199.303 Base-Backbone interact. energy: -0.047 local terms energy: -246.160558 where: bonds (distance) C4'-P energy: -59.904 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -826.521500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.521500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.121500 (E_RNA) where: Base-Base interactions energy: -466.722 where: short stacking energy: -190.418 Base-Backbone interact. energy: -2.769 local terms energy: -225.629705 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -59.895 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: -131.400 (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: 347 Temperature: 1.200000 Total energy: -791.338758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.338758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.138758 (E_RNA) where: Base-Base interactions energy: -456.770 where: short stacking energy: -181.906 Base-Backbone interact. energy: -0.126 local terms energy: -201.242216 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: -133.200 (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: 347 Temperature: 1.250000 Total energy: -806.229201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.229201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.229201 (E_RNA) where: Base-Base interactions energy: -454.613 where: short stacking energy: -175.933 Base-Backbone interact. energy: -0.257 local terms energy: -216.358998 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -59.123 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -716.759668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.759668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.759668 (E_RNA) where: Base-Base interactions energy: -379.550 where: short stacking energy: -154.573 Base-Backbone interact. energy: -2.172 local terms energy: -209.037543 where: bonds (distance) C4'-P energy: -50.001 bonds (distance) P-C4' energy: -50.810 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: -126.000 (S_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: 347 Temperature: 1.350000 Total energy: -744.204688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.204688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.204688 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -166.428 Base-Backbone interact. energy: 1.774 local terms energy: -189.641032 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -37.694 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: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1025.197345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.197345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.197345 (E_RNA) where: Base-Base interactions energy: -618.255 where: short stacking energy: -251.887 Base-Backbone interact. energy: 0.632 local terms energy: -272.575119 where: bonds (distance) C4'-P energy: -56.639 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -63.511 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -70.380 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1036.224866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.224866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.424866 (E_RNA) where: Base-Base interactions energy: -636.859 where: short stacking energy: -245.354 Base-Backbone interact. energy: -2.479 local terms energy: -260.086451 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -64.105 Dist. restrs. and SS energy: -136.800 (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: 348 Temperature: 1.000000 Total energy: -1007.892453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.892453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.892453 (E_RNA) where: Base-Base interactions energy: -587.519 where: short stacking energy: -239.062 Base-Backbone interact. energy: -0.949 local terms energy: -284.424690 where: bonds (distance) C4'-P energy: -53.011 bonds (distance) P-C4' energy: -55.851 flat angles C4'-P-C4' energy: -60.262 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -78.099 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -989.994049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.994049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.994049 (E_RNA) where: Base-Base interactions energy: -584.082 where: short stacking energy: -244.729 Base-Backbone interact. energy: -2.374 local terms energy: -268.538793 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -74.540 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -882.485456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.485456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.285456 (E_RNA) where: Base-Base interactions energy: -511.546 where: short stacking energy: -197.854 Base-Backbone interact. energy: 0.075 local terms energy: -237.814414 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -55.310 flat angles P-C4'-P energy: -43.267 tors. eta vs tors. theta energy: -53.972 Dist. restrs. and SS energy: -133.200 (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: 348 Temperature: 1.150000 Total energy: -836.958341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.958341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.358341 (E_RNA) where: Base-Base interactions energy: -492.023 where: short stacking energy: -194.536 Base-Backbone interact. energy: 0.609 local terms energy: -215.944810 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -50.489 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: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -826.447779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.447779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.447779 (E_RNA) where: Base-Base interactions energy: -479.016 where: short stacking energy: -187.683 Base-Backbone interact. energy: 1.554 local terms energy: -213.985560 where: bonds (distance) C4'-P energy: -49.876 bonds (distance) P-C4' energy: -56.664 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -781.870126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.870126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.870126 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -176.548 Base-Backbone interact. energy: 0.057 local terms energy: -218.934209 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: -135.000 (S_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: 348 Temperature: 1.300000 Total energy: -800.273233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.273233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.073233 (E_RNA) where: Base-Base interactions energy: -463.792 where: short stacking energy: -181.125 Base-Backbone interact. energy: 0.173 local terms energy: -203.453363 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: -133.200 (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: 348 Temperature: 1.350000 Total energy: -733.074939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.074939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.074939 (E_RNA) where: Base-Base interactions energy: -415.791 where: short stacking energy: -158.983 Base-Backbone interact. energy: 1.207 local terms energy: -183.490180 where: bonds (distance) C4'-P energy: -53.629 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1039.678083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.678083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.878083 (E_RNA) where: Base-Base interactions energy: -605.316 where: short stacking energy: -260.935 Base-Backbone interact. energy: -1.365 local terms energy: -296.196793 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -61.995 flat angles C4'-P-C4' energy: -61.957 flat angles P-C4'-P energy: -42.457 tors. eta vs tors. theta energy: -78.496 Dist. restrs. and SS energy: -136.800 (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: 349 Temperature: 0.950000 Total energy: -1036.426622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.426622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.626622 (E_RNA) where: Base-Base interactions energy: -645.909 where: short stacking energy: -229.466 Base-Backbone interact. energy: 1.110 local terms energy: -254.827665 where: bonds (distance) C4'-P energy: -55.035 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -58.293 Dist. restrs. and SS energy: -136.800 (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: 349 Temperature: 1.000000 Total energy: -993.320031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.320031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.520031 (E_RNA) where: Base-Base interactions energy: -588.572 where: short stacking energy: -243.491 Base-Backbone interact. energy: -1.429 local terms energy: -266.518471 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -58.638 flat angles C4'-P-C4' energy: -60.853 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -71.650 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -970.341330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.341330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.541330 (E_RNA) where: Base-Base interactions energy: -572.682 where: short stacking energy: -237.610 Base-Backbone interact. energy: 2.234 local terms energy: -263.093883 where: bonds (distance) C4'-P energy: -53.631 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -57.792 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -69.104 Dist. restrs. and SS energy: -136.800 (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: 349 Temperature: 1.100000 Total energy: -906.259937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.259937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.059937 (E_RNA) where: Base-Base interactions energy: -539.641 where: short stacking energy: -211.221 Base-Backbone interact. energy: 1.664 local terms energy: -235.082223 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: -133.200 (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: 349 Temperature: 1.150000 Total energy: -862.666260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.666260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.466260 (E_RNA) where: Base-Base interactions energy: -500.163 where: short stacking energy: -202.178 Base-Backbone interact. energy: -1.387 local terms energy: -227.916583 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: -133.200 (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: 349 Temperature: 1.200000 Total energy: -785.639025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.639025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.639025 (E_RNA) where: Base-Base interactions energy: -438.354 where: short stacking energy: -158.010 Base-Backbone interact. energy: 2.832 local terms energy: -215.116591 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: -135.000 (S_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: 349 Temperature: 1.250000 Total energy: -782.852519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.852519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.852519 (E_RNA) where: Base-Base interactions energy: -446.959 where: short stacking energy: -182.533 Base-Backbone interact. energy: 8.246 local terms energy: -209.139260 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: -135.000 (S_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: 349 Temperature: 1.300000 Total energy: -788.421891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.421891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.221891 (E_RNA) where: Base-Base interactions energy: -437.331 where: short stacking energy: -178.130 Base-Backbone interact. energy: 0.934 local terms energy: -218.824640 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: -133.200 (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: 349 Temperature: 1.350000 Total energy: -703.841994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.841994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.041994 (E_RNA) where: Base-Base interactions energy: -407.660 where: short stacking energy: -151.448 Base-Backbone interact. energy: 1.064 local terms energy: -160.445651 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: -136.800 (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: 350 Temperature: 0.900000 Total energy: -1021.297220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.297220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.497220 (E_RNA) where: Base-Base interactions energy: -596.956 where: short stacking energy: -248.235 Base-Backbone interact. energy: 0.727 local terms energy: -288.268858 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -61.468 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -77.437 Dist. restrs. and SS energy: -136.800 (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: 350 Temperature: 0.950000 Total energy: -1047.830472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.830472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.030472 (E_RNA) where: Base-Base interactions energy: -639.666 where: short stacking energy: -242.512 Base-Backbone interact. energy: -1.108 local terms energy: -270.257028 where: bonds (distance) C4'-P energy: -50.886 bonds (distance) P-C4' energy: -57.522 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -62.707 Dist. restrs. and SS energy: -136.800 (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: 350 Temperature: 1.000000 Total energy: -1000.018261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.018261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.218261 (E_RNA) where: Base-Base interactions energy: -587.868 where: short stacking energy: -251.742 Base-Backbone interact. energy: -1.943 local terms energy: -273.407300 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -57.866 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -80.769 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -974.013784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.013784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.213784 (E_RNA) where: Base-Base interactions energy: -578.345 where: short stacking energy: -238.219 Base-Backbone interact. energy: 0.664 local terms energy: -259.532790 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -69.332 Dist. restrs. and SS energy: -136.800 (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: 350 Temperature: 1.100000 Total energy: -899.846846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.846846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.446846 (E_RNA) where: Base-Base interactions energy: -514.604 where: short stacking energy: -226.642 Base-Backbone interact. energy: 0.030 local terms energy: -253.873282 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -53.805 flat angles C4'-P-C4' energy: -63.343 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -60.958 Dist. restrs. and SS energy: -131.400 (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: 350 Temperature: 1.150000 Total energy: -872.200758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.200758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.200758 (E_RNA) where: Base-Base interactions energy: -508.570 where: short stacking energy: -211.103 Base-Backbone interact. energy: -1.994 local terms energy: -235.637328 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -55.816 flat angles C4'-P-C4' energy: -56.960 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -55.122 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: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -784.298903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.298903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.098903 (E_RNA) where: Base-Base interactions energy: -451.307 where: short stacking energy: -187.266 Base-Backbone interact. energy: -0.139 local terms energy: -199.652582 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -52.987 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: -133.200 (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: 350 Temperature: 1.250000 Total energy: -750.217931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.217931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.617931 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -185.323 Base-Backbone interact. energy: 4.574 local terms energy: -198.849477 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -45.547 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -30.678 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: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -761.703045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.703045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.303045 (E_RNA) where: Base-Base interactions energy: -429.988 where: short stacking energy: -167.264 Base-Backbone interact. energy: -1.285 local terms energy: -199.030003 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -686.398246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.398246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.598246 (E_RNA) where: Base-Base interactions energy: -383.477 where: short stacking energy: -162.408 Base-Backbone interact. energy: 4.751 local terms energy: -188.871929 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -32.085 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: 351 Temperature: 0.900000 Total energy: -1020.791202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.791202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.991202 (E_RNA) where: Base-Base interactions energy: -596.597 where: short stacking energy: -244.115 Base-Backbone interact. energy: -0.727 local terms energy: -286.666407 where: bonds (distance) C4'-P energy: -60.107 bonds (distance) P-C4' energy: -60.246 flat angles C4'-P-C4' energy: -55.741 flat angles P-C4'-P energy: -42.277 tors. eta vs tors. theta energy: -68.296 Dist. restrs. and SS energy: -136.800 (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: 351 Temperature: 0.950000 Total energy: -1029.357174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.357174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.557174 (E_RNA) where: Base-Base interactions energy: -645.763 where: short stacking energy: -242.024 Base-Backbone interact. energy: 0.416 local terms energy: -247.210258 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -58.640 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: -136.800 (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: 351 Temperature: 1.000000 Total energy: -980.084177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.084177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.284177 (E_RNA) where: Base-Base interactions energy: -572.251 where: short stacking energy: -241.541 Base-Backbone interact. energy: -2.239 local terms energy: -268.794217 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -50.737 flat angles C4'-P-C4' energy: -62.273 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -69.038 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -960.395030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.395030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.195030 (E_RNA) where: Base-Base interactions energy: -570.127 where: short stacking energy: -226.916 Base-Backbone interact. energy: -0.647 local terms energy: -256.421144 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -77.609 Dist. restrs. and SS energy: -133.200 (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: 351 Temperature: 1.100000 Total energy: -890.467679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.467679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.267679 (E_RNA) where: Base-Base interactions energy: -505.593 where: short stacking energy: -221.447 Base-Backbone interact. energy: -1.774 local terms energy: -249.900691 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -56.149 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -57.281 Dist. restrs. and SS energy: -133.200 (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: 351 Temperature: 1.150000 Total energy: -901.209242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.209242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.009242 (E_RNA) where: Base-Base interactions energy: -520.504 where: short stacking energy: -217.021 Base-Backbone interact. energy: -0.023 local terms energy: -247.482056 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -67.553 Dist. restrs. and SS energy: -133.200 (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: 351 Temperature: 1.200000 Total energy: -798.502664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.502664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.102664 (E_RNA) where: Base-Base interactions energy: -451.270 where: short stacking energy: -173.401 Base-Backbone interact. energy: -1.446 local terms energy: -214.386737 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -56.050 flat angles C4'-P-C4' energy: -47.442 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: -131.400 (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: 351 Temperature: 1.250000 Total energy: -760.657325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.657325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.057325 (E_RNA) where: Base-Base interactions energy: -428.133 where: short stacking energy: -169.327 Base-Backbone interact. energy: 0.553 local terms energy: -203.476898 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -33.126 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: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -761.272106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.272106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.872106 (E_RNA) where: Base-Base interactions energy: -425.092 where: short stacking energy: -152.743 Base-Backbone interact. energy: 0.857 local terms energy: -205.637524 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -673.768830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.768830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.168830 (E_RNA) where: Base-Base interactions energy: -376.899 where: short stacking energy: -143.127 Base-Backbone interact. energy: 0.904 local terms energy: -177.174100 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -25.000 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: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1025.184491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.184491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.384491 (E_RNA) where: Base-Base interactions energy: -611.417 where: short stacking energy: -262.099 Base-Backbone interact. energy: -1.336 local terms energy: -275.630993 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -58.009 flat angles C4'-P-C4' energy: -61.557 flat angles P-C4'-P energy: -35.234 tors. eta vs tors. theta energy: -65.865 Dist. restrs. and SS energy: -136.800 (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: 352 Temperature: 0.950000 Total energy: -1028.618072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.618072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.818072 (E_RNA) where: Base-Base interactions energy: -632.475 where: short stacking energy: -231.276 Base-Backbone interact. energy: 0.035 local terms energy: -259.377713 where: bonds (distance) C4'-P energy: -55.212 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -59.708 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -59.211 Dist. restrs. and SS energy: -136.800 (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: 352 Temperature: 1.000000 Total energy: -965.226982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.226982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.226982 (E_RNA) where: Base-Base interactions energy: -559.718 where: short stacking energy: -229.841 Base-Backbone interact. energy: 0.464 local terms energy: -270.973584 where: bonds (distance) C4'-P energy: -55.210 bonds (distance) P-C4' energy: -56.252 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -63.453 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -961.526840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.526840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.526840 (E_RNA) where: Base-Base interactions energy: -577.256 where: short stacking energy: -220.772 Base-Backbone interact. energy: -0.429 local terms energy: -248.841882 where: bonds (distance) C4'-P energy: -55.355 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -59.027 Dist. restrs. and SS energy: -135.000 (S_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: 352 Temperature: 1.100000 Total energy: -936.688573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.688573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.888573 (E_RNA) where: Base-Base interactions energy: -546.792 where: short stacking energy: -224.809 Base-Backbone interact. energy: -0.551 local terms energy: -252.545098 where: bonds (distance) C4'-P energy: -52.639 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -52.172 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: -136.800 (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: 352 Temperature: 1.150000 Total energy: -857.109094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.109094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.709094 (E_RNA) where: Base-Base interactions energy: -487.497 where: short stacking energy: -200.879 Base-Backbone interact. energy: 0.428 local terms energy: -238.640481 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -39.387 tors. eta vs tors. theta energy: -58.317 Dist. restrs. and SS energy: -131.400 (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: 352 Temperature: 1.200000 Total energy: -804.891999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.891999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.891999 (E_RNA) where: Base-Base interactions energy: -461.695 where: short stacking energy: -177.399 Base-Backbone interact. energy: -0.452 local terms energy: -207.745377 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -38.609 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -756.554834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.554834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.554834 (E_RNA) where: Base-Base interactions energy: -407.049 where: short stacking energy: -157.473 Base-Backbone interact. energy: 0.052 local terms energy: -214.558137 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -43.805 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -696.255795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.255795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.255795 (E_RNA) where: Base-Base interactions energy: -372.664 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.227 local terms energy: -206.365172 where: bonds (distance) C4'-P energy: -49.687 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -39.734 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: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -711.939629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.939629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.339629 (E_RNA) where: Base-Base interactions energy: -389.069 where: short stacking energy: -155.594 Base-Backbone interact. energy: -1.452 local terms energy: -191.819056 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -29.951 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: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1022.269489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.269489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.469489 (E_RNA) where: Base-Base interactions energy: -619.391 where: short stacking energy: -246.190 Base-Backbone interact. energy: -1.317 local terms energy: -264.762177 where: bonds (distance) C4'-P energy: -50.175 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -61.219 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -65.895 Dist. restrs. and SS energy: -136.800 (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: 353 Temperature: 0.950000 Total energy: -1044.049367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.049367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.049367 (E_RNA) where: Base-Base interactions energy: -663.551 where: short stacking energy: -252.141 Base-Backbone interact. energy: -1.050 local terms energy: -244.448531 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: -135.000 (S_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: 353 Temperature: 1.000000 Total energy: -962.743664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.743664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.743664 (E_RNA) where: Base-Base interactions energy: -560.371 where: short stacking energy: -234.812 Base-Backbone interact. energy: -0.706 local terms energy: -266.666681 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -40.448 tors. eta vs tors. theta energy: -68.762 Dist. restrs. and SS energy: -135.000 (S_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: 353 Temperature: 1.050000 Total energy: -957.312525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.312525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.912525 (E_RNA) where: Base-Base interactions energy: -559.005 where: short stacking energy: -223.963 Base-Backbone interact. energy: -1.208 local terms energy: -265.699673 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -51.421 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -68.445 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -939.658223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.658223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.658223 (E_RNA) where: Base-Base interactions energy: -533.699 where: short stacking energy: -226.181 Base-Backbone interact. energy: -0.236 local terms energy: -270.723602 where: bonds (distance) C4'-P energy: -56.237 bonds (distance) P-C4' energy: -57.423 flat angles C4'-P-C4' energy: -54.610 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -70.536 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -865.540581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.540581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.940581 (E_RNA) where: Base-Base interactions energy: -493.705 where: short stacking energy: -204.623 Base-Backbone interact. energy: 0.964 local terms energy: -243.199245 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -55.049 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -54.221 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: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -797.184165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.184165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.784165 (E_RNA) where: Base-Base interactions energy: -451.621 where: short stacking energy: -181.628 Base-Backbone interact. energy: -0.830 local terms energy: -213.333365 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: -131.400 (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: 353 Temperature: 1.250000 Total energy: -756.404561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.404561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.404561 (E_RNA) where: Base-Base interactions energy: -424.059 where: short stacking energy: -166.998 Base-Backbone interact. energy: 0.487 local terms energy: -197.832698 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: -135.000 (S_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: 353 Temperature: 1.300000 Total energy: -697.931358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.931358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.531358 (E_RNA) where: Base-Base interactions energy: -375.266 where: short stacking energy: -145.834 Base-Backbone interact. energy: 0.400 local terms energy: -200.665368 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -35.914 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: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -717.946693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.946693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.746693 (E_RNA) where: Base-Base interactions energy: -425.627 where: short stacking energy: -159.916 Base-Backbone interact. energy: -2.161 local terms energy: -156.958553 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: -133.200 (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: 354 Temperature: 0.900000 Total energy: -1056.990476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.990476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.790476 (E_RNA) where: Base-Base interactions energy: -628.039 where: short stacking energy: -245.697 Base-Backbone interact. energy: 0.865 local terms energy: -296.616729 where: bonds (distance) C4'-P energy: -55.838 bonds (distance) P-C4' energy: -63.762 flat angles C4'-P-C4' energy: -69.959 flat angles P-C4'-P energy: -43.435 tors. eta vs tors. theta energy: -63.624 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1003.070904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.070904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.270904 (E_RNA) where: Base-Base interactions energy: -597.087 where: short stacking energy: -229.069 Base-Backbone interact. energy: -0.296 local terms energy: -268.888184 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -65.123 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -62.681 Dist. restrs. and SS energy: -136.800 (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: 354 Temperature: 1.000000 Total energy: -976.588161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.588161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.788161 (E_RNA) where: Base-Base interactions energy: -581.340 where: short stacking energy: -238.065 Base-Backbone interact. energy: 0.532 local terms energy: -258.979528 where: bonds (distance) C4'-P energy: -51.247 bonds (distance) P-C4' energy: -49.882 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -66.952 Dist. restrs. and SS energy: -136.800 (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: 354 Temperature: 1.050000 Total energy: -968.251460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.251460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.851460 (E_RNA) where: Base-Base interactions energy: -575.227 where: short stacking energy: -243.377 Base-Backbone interact. energy: -0.290 local terms energy: -261.334194 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -56.059 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -68.590 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -918.000037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.000037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.000037 (E_RNA) where: Base-Base interactions energy: -558.342 where: short stacking energy: -229.731 Base-Backbone interact. energy: -0.275 local terms energy: -224.382246 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -63.620 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -890.937886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.937886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.937886 (E_RNA) where: Base-Base interactions energy: -519.261 where: short stacking energy: -191.193 Base-Backbone interact. energy: -0.462 local terms energy: -236.215372 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -54.150 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -858.624924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.624924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.424924 (E_RNA) where: Base-Base interactions energy: -484.204 where: short stacking energy: -216.103 Base-Backbone interact. energy: 0.055 local terms energy: -241.275924 where: bonds (distance) C4'-P energy: -47.672 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: -133.200 (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: 354 Temperature: 1.250000 Total energy: -745.146557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.146557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.746557 (E_RNA) where: Base-Base interactions energy: -432.800 where: short stacking energy: -159.237 Base-Backbone interact. energy: -1.690 local terms energy: -179.256786 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: -131.400 (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: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -754.255783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.255783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.255783 (E_RNA) where: Base-Base interactions energy: -412.544 where: short stacking energy: -168.550 Base-Backbone interact. energy: 1.803 local terms energy: -208.515071 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: -135.000 (S_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: 354 Temperature: 1.350000 Total energy: -690.374757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.374757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.774757 (E_RNA) where: Base-Base interactions energy: -376.861 where: short stacking energy: -141.932 Base-Backbone interact. energy: -2.311 local terms energy: -190.602490 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -36.745 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: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1049.194790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.194790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.994790 (E_RNA) where: Base-Base interactions energy: -648.130 where: short stacking energy: -251.584 Base-Backbone interact. energy: -0.189 local terms energy: -267.676369 where: bonds (distance) C4'-P energy: -45.677 bonds (distance) P-C4' energy: -54.177 flat angles C4'-P-C4' energy: -67.191 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -61.843 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1015.530589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.530589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.330589 (E_RNA) where: Base-Base interactions energy: -606.297 where: short stacking energy: -238.737 Base-Backbone interact. energy: -0.605 local terms energy: -275.429300 where: bonds (distance) C4'-P energy: -50.112 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -55.963 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -72.881 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -960.943020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.943020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.943020 (E_RNA) where: Base-Base interactions energy: -567.044 where: short stacking energy: -235.566 Base-Backbone interact. energy: -3.528 local terms energy: -255.370847 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -58.639 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -68.908 Dist. restrs. and SS energy: -135.000 (S_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: 355 Temperature: 1.050000 Total energy: -958.921274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.921274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.121274 (E_RNA) where: Base-Base interactions energy: -572.791 where: short stacking energy: -234.121 Base-Backbone interact. energy: -0.635 local terms energy: -248.694954 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -70.265 Dist. restrs. and SS energy: -136.800 (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: 355 Temperature: 1.100000 Total energy: -931.945971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.945971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.745971 (E_RNA) where: Base-Base interactions energy: -550.786 where: short stacking energy: -221.757 Base-Backbone interact. energy: -0.532 local terms energy: -247.427374 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -56.524 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -55.716 Dist. restrs. and SS energy: -133.200 (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: 355 Temperature: 1.150000 Total energy: -887.482181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.482181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.682181 (E_RNA) where: Base-Base interactions energy: -517.025 where: short stacking energy: -212.509 Base-Backbone interact. energy: -1.000 local terms energy: -232.657557 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -57.033 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -845.033499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.033499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.833499 (E_RNA) where: Base-Base interactions energy: -474.892 where: short stacking energy: -186.668 Base-Backbone interact. energy: -1.630 local terms energy: -235.310907 where: bonds (distance) C4'-P energy: -48.867 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: -133.200 (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: 355 Temperature: 1.250000 Total energy: -796.765114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.765114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.565114 (E_RNA) where: Base-Base interactions energy: -453.832 where: short stacking energy: -179.385 Base-Backbone interact. energy: -0.674 local terms energy: -209.058708 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: -133.200 (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: 355 Temperature: 1.300000 Total energy: -777.915873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.915873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.315873 (E_RNA) where: Base-Base interactions energy: -449.308 where: short stacking energy: -164.182 Base-Backbone interact. energy: -2.778 local terms energy: -196.229811 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -28.671 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: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -699.408957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.408957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.008957 (E_RNA) where: Base-Base interactions energy: -366.064 where: short stacking energy: -154.729 Base-Backbone interact. energy: -1.206 local terms energy: -209.739674 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -38.155 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: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1038.731321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.731321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.931321 (E_RNA) where: Base-Base interactions energy: -645.735 where: short stacking energy: -234.752 Base-Backbone interact. energy: 0.779 local terms energy: -256.975005 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -59.342 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -54.637 Dist. restrs. and SS energy: -136.800 (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: 356 Temperature: 0.950000 Total energy: -988.756907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.756907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.956907 (E_RNA) where: Base-Base interactions energy: -597.005 where: short stacking energy: -223.508 Base-Backbone interact. energy: -0.049 local terms energy: -254.902491 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -55.366 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -67.947 Dist. restrs. and SS energy: -136.800 (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: 356 Temperature: 1.000000 Total energy: -972.759389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.759389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.959389 (E_RNA) where: Base-Base interactions energy: -562.452 where: short stacking energy: -231.720 Base-Backbone interact. energy: -1.812 local terms energy: -271.694820 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -54.886 flat angles C4'-P-C4' energy: -63.729 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -71.351 Dist. restrs. and SS energy: -136.800 (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: 356 Temperature: 1.050000 Total energy: -967.823767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.823767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.023767 (E_RNA) where: Base-Base interactions energy: -577.675 where: short stacking energy: -228.309 Base-Backbone interact. energy: -0.354 local terms energy: -252.995025 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -56.299 flat angles C4'-P-C4' energy: -56.288 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -73.270 Dist. restrs. and SS energy: -136.800 (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: 356 Temperature: 1.100000 Total energy: -908.299036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.299036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.099036 (E_RNA) where: Base-Base interactions energy: -530.282 where: short stacking energy: -218.612 Base-Backbone interact. energy: 1.955 local terms energy: -246.772916 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -64.582 Dist. restrs. and SS energy: -133.200 (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: 356 Temperature: 1.150000 Total energy: -911.681585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.681585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.681585 (E_RNA) where: Base-Base interactions energy: -520.694 where: short stacking energy: -202.450 Base-Backbone interact. energy: -0.335 local terms energy: -255.651878 where: bonds (distance) C4'-P energy: -60.384 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -778.426728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.426728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.026728 (E_RNA) where: Base-Base interactions energy: -413.764 where: short stacking energy: -175.313 Base-Backbone interact. energy: 1.632 local terms energy: -234.894692 where: bonds (distance) C4'-P energy: -50.540 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -56.440 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -779.073853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.073853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.073853 (E_RNA) where: Base-Base interactions energy: -438.544 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.835 local terms energy: -204.695108 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -55.997 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -794.108830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.108830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.908830 (E_RNA) where: Base-Base interactions energy: -444.455 where: short stacking energy: -173.616 Base-Backbone interact. energy: -2.153 local terms energy: -214.301417 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -40.190 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: -133.200 (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: 356 Temperature: 1.350000 Total energy: -676.942174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.942174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.142174 (E_RNA) where: Base-Base interactions energy: -362.687 where: short stacking energy: -155.145 Base-Backbone interact. energy: 1.088 local terms energy: -196.542937 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -40.386 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: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1028.871548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.871548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.671548 (E_RNA) where: Base-Base interactions energy: -630.101 where: short stacking energy: -241.133 Base-Backbone interact. energy: -2.101 local terms energy: -263.469601 where: bonds (distance) C4'-P energy: -51.573 bonds (distance) P-C4' energy: -54.619 flat angles C4'-P-C4' energy: -64.311 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -62.329 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -997.738340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.738340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.538340 (E_RNA) where: Base-Base interactions energy: -592.111 where: short stacking energy: -232.937 Base-Backbone interact. energy: -1.184 local terms energy: -271.242936 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -59.427 flat angles C4'-P-C4' energy: -57.730 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -68.443 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -973.372217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.372217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.572217 (E_RNA) where: Base-Base interactions energy: -578.739 where: short stacking energy: -244.220 Base-Backbone interact. energy: -0.133 local terms energy: -257.699968 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -53.468 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: -136.800 (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: 357 Temperature: 1.050000 Total energy: -953.908660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.908660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.908660 (E_RNA) where: Base-Base interactions energy: -542.235 where: short stacking energy: -219.524 Base-Backbone interact. energy: -0.491 local terms energy: -276.182338 where: bonds (distance) C4'-P energy: -60.093 bonds (distance) P-C4' energy: -59.586 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -62.849 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -869.169363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.169363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.369363 (E_RNA) where: Base-Base interactions energy: -506.557 where: short stacking energy: -204.487 Base-Backbone interact. energy: -4.007 local terms energy: -221.805262 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -55.366 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -920.446401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.446401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.446401 (E_RNA) where: Base-Base interactions energy: -545.933 where: short stacking energy: -199.994 Base-Backbone interact. energy: -1.056 local terms energy: -238.456908 where: bonds (distance) C4'-P energy: -43.566 bonds (distance) P-C4' energy: -54.751 flat angles C4'-P-C4' energy: -52.471 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -54.436 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -807.546992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.546992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.746992 (E_RNA) where: Base-Base interactions energy: -440.061 where: short stacking energy: -189.278 Base-Backbone interact. energy: 1.664 local terms energy: -232.350654 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: -136.800 (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: 357 Temperature: 1.250000 Total energy: -798.169467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.169467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.969467 (E_RNA) where: Base-Base interactions energy: -445.948 where: short stacking energy: -167.610 Base-Backbone interact. energy: -2.056 local terms energy: -216.966247 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: -133.200 (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: 357 Temperature: 1.300000 Total energy: -735.022856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.022856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.222856 (E_RNA) where: Base-Base interactions energy: -407.919 where: short stacking energy: -170.084 Base-Backbone interact. energy: -1.133 local terms energy: -189.171125 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: -136.800 (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: 357 Temperature: 1.350000 Total energy: -663.306473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.306473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.106473 (E_RNA) where: Base-Base interactions energy: -347.152 where: short stacking energy: -142.341 Base-Backbone interact. energy: 2.313 local terms energy: -194.267453 where: bonds (distance) C4'-P energy: -49.413 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: -124.200 (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: 358 Temperature: 0.900000 Total energy: -1008.554437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.554437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.754437 (E_RNA) where: Base-Base interactions energy: -606.767 where: short stacking energy: -243.706 Base-Backbone interact. energy: -0.339 local terms energy: -264.648321 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -57.392 flat angles C4'-P-C4' energy: -60.253 flat angles P-C4'-P energy: -40.770 tors. eta vs tors. theta energy: -54.400 Dist. restrs. and SS energy: -136.800 (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: 358 Temperature: 0.950000 Total energy: -984.214180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.214180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.414180 (E_RNA) where: Base-Base interactions energy: -575.802 where: short stacking energy: -240.545 Base-Backbone interact. energy: -0.739 local terms energy: -270.872760 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -65.225 flat angles P-C4'-P energy: -44.055 tors. eta vs tors. theta energy: -67.888 Dist. restrs. and SS energy: -136.800 (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: 358 Temperature: 1.000000 Total energy: -981.410737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.410737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.610737 (E_RNA) where: Base-Base interactions energy: -598.994 where: short stacking energy: -244.745 Base-Backbone interact. energy: 0.373 local terms energy: -245.989182 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -58.480 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -63.123 Dist. restrs. and SS energy: -136.800 (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: 358 Temperature: 1.050000 Total energy: -965.139436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.139436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.939436 (E_RNA) where: Base-Base interactions energy: -574.998 where: short stacking energy: -237.534 Base-Backbone interact. energy: 0.785 local terms energy: -257.726799 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -61.462 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -68.267 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -952.868357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.868357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.868357 (E_RNA) where: Base-Base interactions energy: -567.293 where: short stacking energy: -219.480 Base-Backbone interact. energy: -0.611 local terms energy: -249.964609 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -65.684 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -845.432644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.432644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.832644 (E_RNA) where: Base-Base interactions energy: -489.815 where: short stacking energy: -193.973 Base-Backbone interact. energy: -1.185 local terms energy: -224.832826 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -805.808168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.808168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.608168 (E_RNA) where: Base-Base interactions energy: -454.549 where: short stacking energy: -192.907 Base-Backbone interact. energy: -1.733 local terms energy: -216.326320 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -49.867 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: -133.200 (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: 358 Temperature: 1.250000 Total energy: -784.451992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.451992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.251992 (E_RNA) where: Base-Base interactions energy: -447.026 where: short stacking energy: -171.262 Base-Backbone interact. energy: 0.590 local terms energy: -204.815264 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -47.941 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: -133.200 (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: 358 Temperature: 1.300000 Total energy: -753.024179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.024179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.424179 (E_RNA) where: Base-Base interactions energy: -401.337 where: short stacking energy: -159.321 Base-Backbone interact. energy: -1.312 local terms energy: -220.775147 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: -129.600 (S_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: 358 Temperature: 1.350000 Total energy: -674.939165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.939165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.739165 (E_RNA) where: Base-Base interactions energy: -368.254 where: short stacking energy: -148.418 Base-Backbone interact. energy: 0.662 local terms energy: -174.146904 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: -133.200 (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: 359 Temperature: 0.900000 Total energy: -1016.217309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.217309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.017309 (E_RNA) where: Base-Base interactions energy: -608.105 where: short stacking energy: -234.999 Base-Backbone interact. energy: 0.421 local terms energy: -275.333097 where: bonds (distance) C4'-P energy: -55.541 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -64.451 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -60.066 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1006.587733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.587733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.587733 (E_RNA) where: Base-Base interactions energy: -619.323 where: short stacking energy: -231.402 Base-Backbone interact. energy: 0.281 local terms energy: -252.546180 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -54.038 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -63.894 Dist. restrs. and SS energy: -135.000 (S_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: 359 Temperature: 1.000000 Total energy: -997.736945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.736945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.936945 (E_RNA) where: Base-Base interactions energy: -592.065 where: short stacking energy: -217.960 Base-Backbone interact. energy: -1.262 local terms energy: -267.610240 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -59.938 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -67.882 Dist. restrs. and SS energy: -136.800 (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: 359 Temperature: 1.050000 Total energy: -955.879205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.879205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.679205 (E_RNA) where: Base-Base interactions energy: -557.482 where: short stacking energy: -227.303 Base-Backbone interact. energy: -1.368 local terms energy: -263.829143 where: bonds (distance) C4'-P energy: -57.285 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -60.881 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -65.163 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -943.431626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.431626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.431626 (E_RNA) where: Base-Base interactions energy: -571.567 where: short stacking energy: -234.273 Base-Backbone interact. energy: -0.594 local terms energy: -236.270695 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -39.674 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -36.315 tors. eta vs tors. theta energy: -57.521 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -840.607156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.607156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.607156 (E_RNA) where: Base-Base interactions energy: -472.084 where: short stacking energy: -190.250 Base-Backbone interact. energy: 0.477 local terms energy: -233.999815 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: -135.000 (S_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: 359 Temperature: 1.200000 Total energy: -880.707475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.707475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.707475 (E_RNA) where: Base-Base interactions energy: -501.412 where: short stacking energy: -207.316 Base-Backbone interact. energy: -0.830 local terms energy: -243.465182 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -59.303 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -769.406855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.406855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.406855 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.485 local terms energy: -201.307723 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -745.189907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.189907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.589907 (E_RNA) where: Base-Base interactions energy: -420.833 where: short stacking energy: -175.026 Base-Backbone interact. energy: -0.344 local terms energy: -194.413501 where: bonds (distance) C4'-P energy: -47.206 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: -129.600 (S_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: 359 Temperature: 1.350000 Total energy: -680.468564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.468564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.468564 (E_RNA) where: Base-Base interactions energy: -373.900 where: short stacking energy: -159.928 Base-Backbone interact. energy: 2.351 local terms energy: -191.919615 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -28.973 tors. eta vs tors. theta energy: -35.425 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: 360 Temperature: 0.900000 Total energy: -1018.466390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.466390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.466390 (E_RNA) where: Base-Base interactions energy: -621.340 where: short stacking energy: -255.079 Base-Backbone interact. energy: -2.250 local terms energy: -259.876346 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -47.603 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -68.572 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1011.555251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.555251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.955251 (E_RNA) where: Base-Base interactions energy: -616.782 where: short stacking energy: -234.709 Base-Backbone interact. energy: -1.201 local terms energy: -263.971826 where: bonds (distance) C4'-P energy: -57.121 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -61.982 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -61.586 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -994.376644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.376644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.376644 (E_RNA) where: Base-Base interactions energy: -582.159 where: short stacking energy: -233.656 Base-Backbone interact. energy: 7.300 local terms energy: -284.517516 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -61.919 flat angles C4'-P-C4' energy: -64.955 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -71.002 Dist. restrs. and SS energy: -135.000 (S_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: 360 Temperature: 1.050000 Total energy: -958.579503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.579503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.579503 (E_RNA) where: Base-Base interactions energy: -561.707 where: short stacking energy: -225.753 Base-Backbone interact. energy: 0.072 local terms energy: -261.944785 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -54.810 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -36.924 tors. eta vs tors. theta energy: -66.463 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -903.560688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.560688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.560688 (E_RNA) where: Base-Base interactions energy: -537.258 where: short stacking energy: -207.625 Base-Backbone interact. energy: -1.347 local terms energy: -229.956259 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -833.968727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.968727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.168727 (E_RNA) where: Base-Base interactions energy: -456.565 where: short stacking energy: -182.013 Base-Backbone interact. energy: -0.927 local terms energy: -239.676961 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -49.308 flat angles C4'-P-C4' energy: -64.475 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: -136.800 (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: 360 Temperature: 1.200000 Total energy: -850.955409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.955409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.755409 (E_RNA) where: Base-Base interactions energy: -485.072 where: short stacking energy: -181.782 Base-Backbone interact. energy: 0.955 local terms energy: -233.639186 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -49.460 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: -133.200 (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: 360 Temperature: 1.250000 Total energy: -822.272437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.272437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.272437 (E_RNA) where: Base-Base interactions energy: -468.234 where: short stacking energy: -197.039 Base-Backbone interact. energy: -0.359 local terms energy: -218.679466 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -716.943553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.943553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.743553 (E_RNA) where: Base-Base interactions energy: -409.355 where: short stacking energy: -148.562 Base-Backbone interact. energy: 2.804 local terms energy: -177.192060 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: -133.200 (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: 360 Temperature: 1.350000 Total energy: -677.782555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.782555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.582555 (E_RNA) where: Base-Base interactions energy: -370.417 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.282 local terms energy: -191.883120 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -48.961 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -36.267 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: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1012.908377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.908377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.908377 (E_RNA) where: Base-Base interactions energy: -610.659 where: short stacking energy: -245.764 Base-Backbone interact. energy: 0.865 local terms energy: -268.113925 where: bonds (distance) C4'-P energy: -59.213 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -63.797 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -991.680993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.680993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.880993 (E_RNA) where: Base-Base interactions energy: -591.675 where: short stacking energy: -236.836 Base-Backbone interact. energy: -1.736 local terms energy: -261.470917 where: bonds (distance) C4'-P energy: -54.934 bonds (distance) P-C4' energy: -54.488 flat angles C4'-P-C4' energy: -56.155 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -59.064 Dist. restrs. and SS energy: -136.800 (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: 361 Temperature: 1.000000 Total energy: -982.402623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.402623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.602623 (E_RNA) where: Base-Base interactions energy: -590.962 where: short stacking energy: -233.392 Base-Backbone interact. energy: -0.648 local terms energy: -253.993130 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -53.085 flat angles C4'-P-C4' energy: -55.088 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -65.108 Dist. restrs. and SS energy: -136.800 (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: 361 Temperature: 1.050000 Total energy: -963.487502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.487502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.287502 (E_RNA) where: Base-Base interactions energy: -586.323 where: short stacking energy: -243.682 Base-Backbone interact. energy: -0.974 local terms energy: -242.990267 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -71.966 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -900.952644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.952644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.952644 (E_RNA) where: Base-Base interactions energy: -539.392 where: short stacking energy: -194.575 Base-Backbone interact. energy: 2.178 local terms energy: -228.738539 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -806.811558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.811558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.611558 (E_RNA) where: Base-Base interactions energy: -456.773 where: short stacking energy: -171.066 Base-Backbone interact. energy: -1.998 local terms energy: -214.840784 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -49.213 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: -133.200 (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: 361 Temperature: 1.200000 Total energy: -833.760643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.760643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.560643 (E_RNA) where: Base-Base interactions energy: -464.627 where: short stacking energy: -194.831 Base-Backbone interact. energy: 0.261 local terms energy: -236.194462 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: -133.200 (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: 361 Temperature: 1.250000 Total energy: -797.965756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.965756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.565756 (E_RNA) where: Base-Base interactions energy: -425.834 where: short stacking energy: -182.261 Base-Backbone interact. energy: -0.551 local terms energy: -240.180303 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: -131.400 (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: 361 Temperature: 1.300000 Total energy: -711.690186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.690186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.490186 (E_RNA) where: Base-Base interactions energy: -403.866 where: short stacking energy: -163.416 Base-Backbone interact. energy: -1.469 local terms energy: -173.155526 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: -133.200 (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: 361 Temperature: 1.350000 Total energy: -669.918946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.918946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.318946 (E_RNA) where: Base-Base interactions energy: -360.085 where: short stacking energy: -133.347 Base-Backbone interact. energy: 2.037 local terms energy: -191.271180 where: bonds (distance) C4'-P energy: -44.041 bonds (distance) P-C4' energy: -55.525 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -19.700 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: 362 Temperature: 0.900000 Total energy: -1021.542381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.542381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.742381 (E_RNA) where: Base-Base interactions energy: -617.706 where: short stacking energy: -247.098 Base-Backbone interact. energy: 2.204 local terms energy: -269.240143 where: bonds (distance) C4'-P energy: -56.601 bonds (distance) P-C4' energy: -58.236 flat angles C4'-P-C4' energy: -56.482 flat angles P-C4'-P energy: -34.070 tors. eta vs tors. theta energy: -63.851 Dist. restrs. and SS energy: -136.800 (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: 362 Temperature: 0.950000 Total energy: -997.574997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.574997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.174997 (E_RNA) where: Base-Base interactions energy: -607.371 where: short stacking energy: -244.268 Base-Backbone interact. energy: -1.274 local terms energy: -257.530195 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -53.663 flat angles P-C4'-P energy: -43.378 tors. eta vs tors. theta energy: -60.501 Dist. restrs. and SS energy: -131.400 (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: 362 Temperature: 1.000000 Total energy: -1001.586374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.586374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.786374 (E_RNA) where: Base-Base interactions energy: -599.682 where: short stacking energy: -241.111 Base-Backbone interact. energy: 1.621 local terms energy: -266.725861 where: bonds (distance) C4'-P energy: -52.716 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -73.774 Dist. restrs. and SS energy: -136.800 (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: 362 Temperature: 1.050000 Total energy: -959.014859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.014859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.214859 (E_RNA) where: Base-Base interactions energy: -562.233 where: short stacking energy: -232.082 Base-Backbone interact. energy: -1.138 local terms energy: -258.844682 where: bonds (distance) C4'-P energy: -43.276 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -63.364 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -65.918 Dist. restrs. and SS energy: -136.800 (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: 362 Temperature: 1.100000 Total energy: -825.014672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.014672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.014672 (E_RNA) where: Base-Base interactions energy: -455.368 where: short stacking energy: -182.926 Base-Backbone interact. energy: -1.081 local terms energy: -233.566232 where: bonds (distance) C4'-P energy: -59.766 bonds (distance) P-C4' energy: -59.528 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -39.403 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -912.950251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.950251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.950251 (E_RNA) where: Base-Base interactions energy: -542.472 where: short stacking energy: -211.986 Base-Backbone interact. energy: -0.735 local terms energy: -234.743081 where: bonds (distance) C4'-P energy: -52.866 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -53.544 Dist. restrs. and SS energy: -135.000 (S_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: 362 Temperature: 1.200000 Total energy: -846.898376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.898376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.698376 (E_RNA) where: Base-Base interactions energy: -477.785 where: short stacking energy: -192.459 Base-Backbone interact. energy: -1.171 local terms energy: -234.742099 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: -133.200 (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: 362 Temperature: 1.250000 Total energy: -795.330383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.330383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.330383 (E_RNA) where: Base-Base interactions energy: -453.283 where: short stacking energy: -200.102 Base-Backbone interact. energy: -1.568 local terms energy: -205.478559 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -55.477 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -747.814052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.814052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.614052 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -175.119 Base-Backbone interact. energy: 1.036 local terms energy: -204.259542 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -60.428 flat angles C4'-P-C4' energy: -48.740 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: -133.200 (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: 362 Temperature: 1.350000 Total energy: -682.900975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.900975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.500975 (E_RNA) where: Base-Base interactions energy: -380.610 where: short stacking energy: -146.691 Base-Backbone interact. energy: 3.584 local terms energy: -183.474414 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -19.709 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: 363 Temperature: 0.900000 Total energy: -1031.991202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.991202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.191202 (E_RNA) where: Base-Base interactions energy: -636.658 where: short stacking energy: -238.696 Base-Backbone interact. energy: -1.649 local terms energy: -256.883874 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -40.538 tors. eta vs tors. theta energy: -68.676 Dist. restrs. and SS energy: -136.800 (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: 363 Temperature: 0.950000 Total energy: -1011.499401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.499401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.699401 (E_RNA) where: Base-Base interactions energy: -606.339 where: short stacking energy: -224.280 Base-Backbone interact. energy: 0.305 local terms energy: -268.665479 where: bonds (distance) C4'-P energy: -54.758 bonds (distance) P-C4' energy: -58.896 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -58.132 Dist. restrs. and SS energy: -136.800 (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: 363 Temperature: 1.000000 Total energy: -981.611233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.611233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.811233 (E_RNA) where: Base-Base interactions energy: -594.609 where: short stacking energy: -225.470 Base-Backbone interact. energy: -0.790 local terms energy: -249.412120 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -47.131 flat angles C4'-P-C4' energy: -55.335 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -71.187 Dist. restrs. and SS energy: -136.800 (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: 363 Temperature: 1.050000 Total energy: -931.660930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.660930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.460930 (E_RNA) where: Base-Base interactions energy: -548.314 where: short stacking energy: -228.607 Base-Backbone interact. energy: 2.128 local terms energy: -252.275339 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -55.093 flat angles C4'-P-C4' energy: -49.405 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -63.997 Dist. restrs. and SS energy: -133.200 (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: 363 Temperature: 1.100000 Total energy: -854.268811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.268811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.268811 (E_RNA) where: Base-Base interactions energy: -477.451 where: short stacking energy: -206.269 Base-Backbone interact. energy: -1.529 local terms energy: -240.289051 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -49.286 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: -135.000 (S_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: 363 Temperature: 1.150000 Total energy: -899.553930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.553930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.153930 (E_RNA) where: Base-Base interactions energy: -525.168 where: short stacking energy: -210.121 Base-Backbone interact. energy: -0.015 local terms energy: -242.971708 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -54.481 Dist. restrs. and SS energy: -131.400 (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: 363 Temperature: 1.200000 Total energy: -834.908079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.908079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.708079 (E_RNA) where: Base-Base interactions energy: -473.160 where: short stacking energy: -186.757 Base-Backbone interact. energy: -0.075 local terms energy: -228.473564 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -57.035 Dist. restrs. and SS energy: -133.200 (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: 363 Temperature: 1.250000 Total energy: -797.106290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.106290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.106290 (E_RNA) where: Base-Base interactions energy: -453.962 where: short stacking energy: -191.511 Base-Backbone interact. energy: -1.226 local terms energy: -215.918858 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -51.659 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: 363 Temperature: 1.300000 Total energy: -680.138495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.138495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.538495 (E_RNA) where: Base-Base interactions energy: -374.644 where: short stacking energy: -145.924 Base-Backbone interact. energy: 2.394 local terms energy: -187.288414 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -28.329 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: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -656.017202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.017202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.817202 (E_RNA) where: Base-Base interactions energy: -372.025 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.434 local terms energy: -168.358427 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -29.157 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: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1049.927863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.927863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.927863 (E_RNA) where: Base-Base interactions energy: -634.383 where: short stacking energy: -235.445 Base-Backbone interact. energy: -1.546 local terms energy: -278.998439 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -38.399 tors. eta vs tors. theta energy: -69.218 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1028.840494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.840494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.840494 (E_RNA) where: Base-Base interactions energy: -623.594 where: short stacking energy: -246.397 Base-Backbone interact. energy: -2.657 local terms energy: -267.588860 where: bonds (distance) C4'-P energy: -64.708 bonds (distance) P-C4' energy: -55.892 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -56.641 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -999.206028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.206028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.006028 (E_RNA) where: Base-Base interactions energy: -597.150 where: short stacking energy: -260.550 Base-Backbone interact. energy: -1.435 local terms energy: -267.420799 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -58.216 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -75.231 Dist. restrs. and SS energy: -133.200 (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: 364 Temperature: 1.050000 Total energy: -913.856776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.856776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.056776 (E_RNA) where: Base-Base interactions energy: -526.179 where: short stacking energy: -205.022 Base-Backbone interact. energy: 0.367 local terms energy: -251.245204 where: bonds (distance) C4'-P energy: -52.163 bonds (distance) P-C4' energy: -50.323 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -67.307 Dist. restrs. and SS energy: -136.800 (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: 364 Temperature: 1.100000 Total energy: -908.782301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.782301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.782301 (E_RNA) where: Base-Base interactions energy: -537.790 where: short stacking energy: -213.970 Base-Backbone interact. energy: 0.517 local terms energy: -236.509691 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -52.139 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -812.089219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.089219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.289219 (E_RNA) where: Base-Base interactions energy: -452.769 where: short stacking energy: -196.325 Base-Backbone interact. energy: -0.253 local terms energy: -222.267041 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -55.590 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: -136.800 (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: 364 Temperature: 1.200000 Total energy: -807.502633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.502633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.302633 (E_RNA) where: Base-Base interactions energy: -439.856 where: short stacking energy: -176.433 Base-Backbone interact. energy: -0.892 local terms energy: -233.554838 where: bonds (distance) C4'-P energy: -58.191 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: -133.200 (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: 364 Temperature: 1.250000 Total energy: -758.690627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.690627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.290627 (E_RNA) where: Base-Base interactions energy: -433.426 where: short stacking energy: -174.064 Base-Backbone interact. energy: 0.002 local terms energy: -193.867150 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: -131.400 (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: 364 Temperature: 1.300000 Total energy: -698.248619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.248619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.848619 (E_RNA) where: Base-Base interactions energy: -381.903 where: short stacking energy: -142.092 Base-Backbone interact. energy: -0.053 local terms energy: -184.892296 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -57.007 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -682.610606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.610606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.610606 (E_RNA) where: Base-Base interactions energy: -404.807 where: short stacking energy: -148.634 Base-Backbone interact. energy: -1.199 local terms energy: -159.604163 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -33.264 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: 365 Temperature: 0.900000 Total energy: -1020.078877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.078877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.078877 (E_RNA) where: Base-Base interactions energy: -612.778 where: short stacking energy: -243.078 Base-Backbone interact. energy: -1.968 local terms energy: -270.332602 where: bonds (distance) C4'-P energy: -56.394 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -56.479 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -66.609 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1018.294489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.294489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.494489 (E_RNA) where: Base-Base interactions energy: -617.471 where: short stacking energy: -250.871 Base-Backbone interact. energy: -2.349 local terms energy: -261.674130 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -57.842 flat angles C4'-P-C4' energy: -57.050 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -62.540 Dist. restrs. and SS energy: -136.800 (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: 365 Temperature: 1.000000 Total energy: -1000.647176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.647176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.847176 (E_RNA) where: Base-Base interactions energy: -595.518 where: short stacking energy: -236.646 Base-Backbone interact. energy: -2.702 local terms energy: -265.626698 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -54.463 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -67.508 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -940.137144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.137144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.337144 (E_RNA) where: Base-Base interactions energy: -554.468 where: short stacking energy: -224.978 Base-Backbone interact. energy: 1.319 local terms energy: -250.188051 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -38.711 tors. eta vs tors. theta energy: -59.615 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -881.725436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.725436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.725436 (E_RNA) where: Base-Base interactions energy: -506.372 where: short stacking energy: -225.705 Base-Backbone interact. energy: 0.201 local terms energy: -240.554226 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -883.058975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.058975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.058975 (E_RNA) where: Base-Base interactions energy: -506.314 where: short stacking energy: -194.758 Base-Backbone interact. energy: -0.412 local terms energy: -241.332755 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -803.336675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.336675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.136675 (E_RNA) where: Base-Base interactions energy: -449.758 where: short stacking energy: -191.999 Base-Backbone interact. energy: 1.319 local terms energy: -221.697485 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -46.095 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: -133.200 (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: 365 Temperature: 1.250000 Total energy: -762.642540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.642540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.242540 (E_RNA) where: Base-Base interactions energy: -438.963 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.851 local terms energy: -191.429068 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -44.902 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: -131.400 (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: 365 Temperature: 1.300000 Total energy: -723.242138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.242138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.042138 (E_RNA) where: Base-Base interactions energy: -393.188 where: short stacking energy: -152.431 Base-Backbone interact. energy: -2.235 local terms energy: -203.619037 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: -124.200 (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: 365 Temperature: 1.350000 Total energy: -686.245711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.245711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.845711 (E_RNA) where: Base-Base interactions energy: -396.563 where: short stacking energy: -153.864 Base-Backbone interact. energy: 3.186 local terms energy: -170.468415 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -34.899 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: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1035.755937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.755937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.955937 (E_RNA) where: Base-Base interactions energy: -624.340 where: short stacking energy: -232.910 Base-Backbone interact. energy: -0.771 local terms energy: -273.844758 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -59.920 flat angles C4'-P-C4' energy: -54.424 flat angles P-C4'-P energy: -44.808 tors. eta vs tors. theta energy: -60.697 Dist. restrs. and SS energy: -136.800 (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: 366 Temperature: 0.950000 Total energy: -1010.729743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.729743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.929743 (E_RNA) where: Base-Base interactions energy: -599.639 where: short stacking energy: -241.609 Base-Backbone interact. energy: -0.481 local terms energy: -273.809481 where: bonds (distance) C4'-P energy: -54.063 bonds (distance) P-C4' energy: -57.084 flat angles C4'-P-C4' energy: -60.491 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -62.793 Dist. restrs. and SS energy: -136.800 (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: 366 Temperature: 1.000000 Total energy: -987.544948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.544948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.544948 (E_RNA) where: Base-Base interactions energy: -585.483 where: short stacking energy: -247.834 Base-Backbone interact. energy: -0.135 local terms energy: -266.926610 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -57.301 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -74.723 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -952.664290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.664290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.664290 (E_RNA) where: Base-Base interactions energy: -563.547 where: short stacking energy: -241.857 Base-Backbone interact. energy: -0.248 local terms energy: -253.869339 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -40.991 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -68.307 Dist. restrs. and SS energy: -135.000 (S_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: 366 Temperature: 1.100000 Total energy: -910.113004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.113004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.313004 (E_RNA) where: Base-Base interactions energy: -531.534 where: short stacking energy: -219.253 Base-Backbone interact. energy: -0.836 local terms energy: -240.943759 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -60.553 Dist. restrs. and SS energy: -136.800 (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: 366 Temperature: 1.150000 Total energy: -871.477932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.477932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.277932 (E_RNA) where: Base-Base interactions energy: -515.084 where: short stacking energy: -218.285 Base-Backbone interact. energy: 4.982 local terms energy: -228.176001 where: bonds (distance) C4'-P energy: -51.569 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -58.676 Dist. restrs. and SS energy: -133.200 (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: 366 Temperature: 1.200000 Total energy: -783.962460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.962460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.962460 (E_RNA) where: Base-Base interactions energy: -440.168 where: short stacking energy: -172.972 Base-Backbone interact. energy: -0.565 local terms energy: -208.229863 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -55.864 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -745.601978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.601978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.601978 (E_RNA) where: Base-Base interactions energy: -397.239 where: short stacking energy: -161.693 Base-Backbone interact. energy: -1.429 local terms energy: -211.934559 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -61.369 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -729.613791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.613791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.013791 (E_RNA) where: Base-Base interactions energy: -396.114 where: short stacking energy: -158.452 Base-Backbone interact. energy: 0.854 local terms energy: -213.753278 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -59.041 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -38.665 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: 366 Temperature: 1.350000 Total energy: -678.463397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.463397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.263397 (E_RNA) where: Base-Base interactions energy: -368.470 where: short stacking energy: -140.457 Base-Backbone interact. energy: 0.420 local terms energy: -186.212920 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -37.759 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: -124.200 (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: 367 Temperature: 0.900000 Total energy: -1040.120647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.120647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.720647 (E_RNA) where: Base-Base interactions energy: -630.984 where: short stacking energy: -245.057 Base-Backbone interact. energy: -2.163 local terms energy: -275.574377 where: bonds (distance) C4'-P energy: -56.825 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -63.359 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -68.556 Dist. restrs. and SS energy: -131.400 (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: 367 Temperature: 0.950000 Total energy: -1006.676354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.676354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.676355 (E_RNA) where: Base-Base interactions energy: -583.479 where: short stacking energy: -238.243 Base-Backbone interact. energy: -1.695 local terms energy: -286.502980 where: bonds (distance) C4'-P energy: -50.935 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -62.163 flat angles P-C4'-P energy: -40.745 tors. eta vs tors. theta energy: -74.770 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1007.043131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.043131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.243131 (E_RNA) where: Base-Base interactions energy: -604.929 where: short stacking energy: -251.343 Base-Backbone interact. energy: 0.514 local terms energy: -265.827960 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -61.812 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -64.469 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -935.573991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.573991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.373991 (E_RNA) where: Base-Base interactions energy: -556.265 where: short stacking energy: -233.813 Base-Backbone interact. energy: -1.913 local terms energy: -244.196002 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -67.929 Dist. restrs. and SS energy: -133.200 (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: 367 Temperature: 1.100000 Total energy: -907.258936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.258936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.458936 (E_RNA) where: Base-Base interactions energy: -524.945 where: short stacking energy: -203.037 Base-Backbone interact. energy: -0.239 local terms energy: -245.275075 where: bonds (distance) C4'-P energy: -50.120 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -58.981 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -63.745 Dist. restrs. and SS energy: -136.800 (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: 367 Temperature: 1.150000 Total energy: -906.066752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.066752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.866752 (E_RNA) where: Base-Base interactions energy: -536.448 where: short stacking energy: -226.158 Base-Backbone interact. energy: -0.327 local terms energy: -236.091177 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -63.436 Dist. restrs. and SS energy: -133.200 (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: 367 Temperature: 1.200000 Total energy: -805.526542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.526542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.326542 (E_RNA) where: Base-Base interactions energy: -433.769 where: short stacking energy: -182.653 Base-Backbone interact. energy: 0.923 local terms energy: -239.480180 where: bonds (distance) C4'-P energy: -56.659 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: -133.200 (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: 367 Temperature: 1.250000 Total energy: -753.243914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.243914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.443914 (E_RNA) where: Base-Base interactions energy: -431.299 where: short stacking energy: -187.383 Base-Backbone interact. energy: -1.071 local terms energy: -202.074185 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -43.565 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: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -744.242681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.242681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.242681 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -159.063 Base-Backbone interact. energy: -1.192 local terms energy: -202.496858 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -54.034 flat angles C4'-P-C4' energy: -50.935 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -669.985083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.985083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.385083 (E_RNA) where: Base-Base interactions energy: -361.474 where: short stacking energy: -149.201 Base-Backbone interact. energy: -1.295 local terms energy: -186.616034 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -34.055 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: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1039.368305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.368305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.568305 (E_RNA) where: Base-Base interactions energy: -629.435 where: short stacking energy: -246.364 Base-Backbone interact. energy: -0.178 local terms energy: -272.955500 where: bonds (distance) C4'-P energy: -54.427 bonds (distance) P-C4' energy: -55.410 flat angles C4'-P-C4' energy: -59.852 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -68.250 Dist. restrs. and SS energy: -136.800 (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: 368 Temperature: 0.950000 Total energy: -1006.798315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.798315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.998315 (E_RNA) where: Base-Base interactions energy: -608.118 where: short stacking energy: -264.304 Base-Backbone interact. energy: -0.726 local terms energy: -261.154267 where: bonds (distance) C4'-P energy: -54.608 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -75.833 Dist. restrs. and SS energy: -136.800 (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: 368 Temperature: 1.000000 Total energy: -992.370147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.370147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.370147 (E_RNA) where: Base-Base interactions energy: -607.056 where: short stacking energy: -245.779 Base-Backbone interact. energy: 2.363 local terms energy: -252.677891 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -60.042 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -66.846 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -941.281622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.281622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.081622 (E_RNA) where: Base-Base interactions energy: -546.126 where: short stacking energy: -230.985 Base-Backbone interact. energy: 0.699 local terms energy: -262.654900 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -69.891 Dist. restrs. and SS energy: -133.200 (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: 368 Temperature: 1.100000 Total energy: -921.365060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.365060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.965060 (E_RNA) where: Base-Base interactions energy: -554.274 where: short stacking energy: -231.556 Base-Backbone interact. energy: -1.452 local terms energy: -234.239849 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -65.702 Dist. restrs. and SS energy: -131.400 (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: 368 Temperature: 1.150000 Total energy: -916.339339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.339339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.139339 (E_RNA) where: Base-Base interactions energy: -527.548 where: short stacking energy: -214.808 Base-Backbone interact. energy: -1.106 local terms energy: -254.485538 where: bonds (distance) C4'-P energy: -56.539 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -51.179 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: -133.200 (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: 368 Temperature: 1.200000 Total energy: -807.860862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.860862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.060862 (E_RNA) where: Base-Base interactions energy: -474.048 where: short stacking energy: -195.597 Base-Backbone interact. energy: -0.746 local terms energy: -205.266476 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: -127.800 (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: 368 Temperature: 1.250000 Total energy: -726.866809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.866809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.066809 (E_RNA) where: Base-Base interactions energy: -398.872 where: short stacking energy: -174.568 Base-Backbone interact. energy: -1.109 local terms energy: -208.086155 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -61.589 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -35.486 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: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -728.051308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.051308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.651308 (E_RNA) where: Base-Base interactions energy: -421.053 where: short stacking energy: -162.163 Base-Backbone interact. energy: 0.218 local terms energy: -175.816087 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: -131.400 (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: 368 Temperature: 1.350000 Total energy: -689.644601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.644601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.044601 (E_RNA) where: Base-Base interactions energy: -378.629 where: short stacking energy: -133.387 Base-Backbone interact. energy: 0.698 local terms energy: -191.114258 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -40.011 tors. eta vs tors. theta energy: -25.122 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: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1017.085260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.085260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.285260 (E_RNA) where: Base-Base interactions energy: -605.164 where: short stacking energy: -249.569 Base-Backbone interact. energy: -0.919 local terms energy: -274.202368 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -57.558 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -67.435 Dist. restrs. and SS energy: -136.800 (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: 369 Temperature: 0.950000 Total energy: -996.179266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.179266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.179266 (E_RNA) where: Base-Base interactions energy: -580.920 where: short stacking energy: -229.758 Base-Backbone interact. energy: 0.458 local terms energy: -280.717194 where: bonds (distance) C4'-P energy: -53.167 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -63.903 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -65.147 Dist. restrs. and SS energy: -135.000 (S_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: -998.455944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.455944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.655944 (E_RNA) where: Base-Base interactions energy: -597.201 where: short stacking energy: -261.229 Base-Backbone interact. energy: -1.611 local terms energy: -271.843885 where: bonds (distance) C4'-P energy: -57.216 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -32.723 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: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -934.032311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.032311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.832311 (E_RNA) where: Base-Base interactions energy: -544.208 where: short stacking energy: -232.168 Base-Backbone interact. energy: -0.632 local terms energy: -255.992232 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -53.513 flat angles C4'-P-C4' energy: -56.718 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -67.873 Dist. restrs. and SS energy: -133.200 (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: 369 Temperature: 1.100000 Total energy: -909.407625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.407625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.807625 (E_RNA) where: Base-Base interactions energy: -524.380 where: short stacking energy: -213.819 Base-Backbone interact. energy: -1.214 local terms energy: -254.213571 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -54.349 flat angles C4'-P-C4' energy: -60.571 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -63.879 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -847.846241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.846241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.846241 (E_RNA) where: Base-Base interactions energy: -487.064 where: short stacking energy: -192.461 Base-Backbone interact. energy: -0.798 local terms energy: -224.983983 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -808.038113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.038113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.838113 (E_RNA) where: Base-Base interactions energy: -459.525 where: short stacking energy: -188.300 Base-Backbone interact. energy: -0.898 local terms energy: -214.414840 where: bonds (distance) C4'-P energy: -50.050 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -29.379 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: -133.200 (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: 369 Temperature: 1.250000 Total energy: -803.203470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.203470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.003470 (E_RNA) where: Base-Base interactions energy: -465.748 where: short stacking energy: -191.755 Base-Backbone interact. energy: -0.616 local terms energy: -203.640098 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -50.484 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: -133.200 (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: 369 Temperature: 1.300000 Total energy: -728.826115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.826115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.026115 (E_RNA) where: Base-Base interactions energy: -395.963 where: short stacking energy: -171.920 Base-Backbone interact. energy: -0.291 local terms energy: -213.771408 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -54.808 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -38.112 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: 369 Temperature: 1.350000 Total energy: -693.367012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.367012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.967012 (E_RNA) where: Base-Base interactions energy: -387.309 where: short stacking energy: -154.942 Base-Backbone interact. energy: 0.563 local terms energy: -175.220877 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1028.747980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.747980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.947980 (E_RNA) where: Base-Base interactions energy: -622.850 where: short stacking energy: -243.603 Base-Backbone interact. energy: 1.003 local terms energy: -270.100442 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -59.006 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -45.281 tors. eta vs tors. theta energy: -60.445 Dist. restrs. and SS energy: -136.800 (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: 370 Temperature: 0.950000 Total energy: -997.190964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.190964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.190964 (E_RNA) where: Base-Base interactions energy: -608.933 where: short stacking energy: -231.442 Base-Backbone interact. energy: 0.190 local terms energy: -253.448495 where: bonds (distance) C4'-P energy: -47.912 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -56.344 flat angles P-C4'-P energy: -38.063 tors. eta vs tors. theta energy: -62.185 Dist. restrs. and SS energy: -135.000 (S_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: 370 Temperature: 1.000000 Total energy: -989.245805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.245805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.245805 (E_RNA) where: Base-Base interactions energy: -588.442 where: short stacking energy: -234.059 Base-Backbone interact. energy: -0.156 local terms energy: -265.647313 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -52.939 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -76.363 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -911.118741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.118741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.318741 (E_RNA) where: Base-Base interactions energy: -524.281 where: short stacking energy: -207.823 Base-Backbone interact. energy: -0.172 local terms energy: -249.864947 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -59.489 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -917.386240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.386240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.386240 (E_RNA) where: Base-Base interactions energy: -529.683 where: short stacking energy: -217.156 Base-Backbone interact. energy: -0.767 local terms energy: -251.936712 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -63.646 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -815.663673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.663673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.663673 (E_RNA) where: Base-Base interactions energy: -465.721 where: short stacking energy: -181.105 Base-Backbone interact. energy: -0.983 local terms energy: -213.959915 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -829.711802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.711802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.311802 (E_RNA) where: Base-Base interactions energy: -469.508 where: short stacking energy: -200.798 Base-Backbone interact. energy: -0.485 local terms energy: -228.319251 where: bonds (distance) C4'-P energy: -51.867 bonds (distance) P-C4' energy: -51.063 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -798.211547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.211547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.211547 (E_RNA) where: Base-Base interactions energy: -469.717 where: short stacking energy: -180.642 Base-Backbone interact. energy: -0.468 local terms energy: -193.026984 where: bonds (distance) C4'-P energy: -48.583 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: -135.000 (S_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: 370 Temperature: 1.300000 Total energy: -729.090695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.090695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.690695 (E_RNA) where: Base-Base interactions energy: -396.955 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.625 local terms energy: -218.111024 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -39.416 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: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -725.679178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.679178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.279178 (E_RNA) where: Base-Base interactions energy: -396.471 where: short stacking energy: -159.414 Base-Backbone interact. energy: -0.095 local terms energy: -206.712533 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -51.809 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -41.275 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: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1030.673036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.673036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.673036 (E_RNA) where: Base-Base interactions energy: -632.695 where: short stacking energy: -243.188 Base-Backbone interact. energy: -0.177 local terms energy: -262.801578 where: bonds (distance) C4'-P energy: -56.730 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -56.871 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -67.062 Dist. restrs. and SS energy: -135.000 (S_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: 371 Temperature: 0.950000 Total energy: -1024.238461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.238461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.038461 (E_RNA) where: Base-Base interactions energy: -618.462 where: short stacking energy: -260.342 Base-Backbone interact. energy: -0.968 local terms energy: -271.608543 where: bonds (distance) C4'-P energy: -59.254 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -56.995 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -73.885 Dist. restrs. and SS energy: -133.200 (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: 371 Temperature: 1.000000 Total energy: -996.266528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.266528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.266528 (E_RNA) where: Base-Base interactions energy: -585.064 where: short stacking energy: -233.192 Base-Backbone interact. energy: -4.269 local terms energy: -271.933387 where: bonds (distance) C4'-P energy: -50.581 bonds (distance) P-C4' energy: -56.190 flat angles C4'-P-C4' energy: -57.094 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -69.935 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -933.196833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.196833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.196833 (E_RNA) where: Base-Base interactions energy: -532.955 where: short stacking energy: -223.841 Base-Backbone interact. energy: -2.046 local terms energy: -263.194989 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -52.104 flat angles C4'-P-C4' energy: -60.170 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -62.488 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -901.913721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.913721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.913721 (E_RNA) where: Base-Base interactions energy: -521.655 where: short stacking energy: -206.071 Base-Backbone interact. energy: -1.329 local terms energy: -243.929439 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -64.346 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -845.838308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.838308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.838308 (E_RNA) where: Base-Base interactions energy: -490.484 where: short stacking energy: -202.472 Base-Backbone interact. energy: 0.114 local terms energy: -229.468491 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -42.637 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: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -819.074321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.074321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.674321 (E_RNA) where: Base-Base interactions energy: -476.855 where: short stacking energy: -173.371 Base-Backbone interact. energy: 0.694 local terms energy: -211.513259 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -795.569303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.569303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.569303 (E_RNA) where: Base-Base interactions energy: -440.473 where: short stacking energy: -175.949 Base-Backbone interact. energy: 0.479 local terms energy: -220.576272 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -51.771 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: -135.000 (S_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: 371 Temperature: 1.300000 Total energy: -710.314434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.314434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.114434 (E_RNA) where: Base-Base interactions energy: -412.570 where: short stacking energy: -151.364 Base-Backbone interact. energy: 0.867 local terms energy: -165.411969 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -13.442 Dist. restrs. and SS energy: -133.200 (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: 371 Temperature: 1.350000 Total energy: -699.603201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.603201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.803201 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -155.200 Base-Backbone interact. energy: 6.022 local terms energy: -178.331893 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -47.313 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: -127.800 (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: 372 Temperature: 0.900000 Total energy: -1029.894001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.894001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.094001 (E_RNA) where: Base-Base interactions energy: -605.235 where: short stacking energy: -243.930 Base-Backbone interact. energy: 0.668 local terms energy: -288.526749 where: bonds (distance) C4'-P energy: -56.467 bonds (distance) P-C4' energy: -60.648 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -73.485 Dist. restrs. and SS energy: -136.800 (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: 372 Temperature: 0.950000 Total energy: -1011.650688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.650688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.850688 (E_RNA) where: Base-Base interactions energy: -616.446 where: short stacking energy: -234.121 Base-Backbone interact. energy: -0.704 local terms energy: -257.700663 where: bonds (distance) C4'-P energy: -54.803 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -60.990 Dist. restrs. and SS energy: -136.800 (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: 372 Temperature: 1.000000 Total energy: -986.143313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.143313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.943313 (E_RNA) where: Base-Base interactions energy: -594.672 where: short stacking energy: -255.472 Base-Backbone interact. energy: -0.351 local terms energy: -257.919971 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -53.566 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -39.596 tors. eta vs tors. theta energy: -63.736 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -941.931673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.931673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.931673 (E_RNA) where: Base-Base interactions energy: -555.626 where: short stacking energy: -223.196 Base-Backbone interact. energy: 0.271 local terms energy: -251.577176 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -60.993 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -58.510 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -870.845085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.845085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.645085 (E_RNA) where: Base-Base interactions energy: -494.064 where: short stacking energy: -221.616 Base-Backbone interact. energy: -0.735 local terms energy: -242.845531 where: bonds (distance) C4'-P energy: -51.981 bonds (distance) P-C4' energy: -47.816 flat angles C4'-P-C4' energy: -54.719 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -59.068 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -865.469061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.469061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.469061 (E_RNA) where: Base-Base interactions energy: -502.978 where: short stacking energy: -181.876 Base-Backbone interact. energy: -1.159 local terms energy: -226.332903 where: bonds (distance) C4'-P energy: -47.730 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -59.173 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: -135.000 (S_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: 372 Temperature: 1.200000 Total energy: -806.385012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.385012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.585012 (E_RNA) where: Base-Base interactions energy: -444.314 where: short stacking energy: -176.261 Base-Backbone interact. energy: 0.891 local terms energy: -226.161989 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: -136.800 (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: 372 Temperature: 1.250000 Total energy: -762.273515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.273515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.873515 (E_RNA) where: Base-Base interactions energy: -422.368 where: short stacking energy: -179.469 Base-Backbone interact. energy: -0.667 local terms energy: -207.838939 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -37.118 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: -131.400 (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: 372 Temperature: 1.300000 Total energy: -716.993412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.993412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.193413 (E_RNA) where: Base-Base interactions energy: -398.154 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.175 local terms energy: -199.863995 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -39.125 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -28.158 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: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -719.712608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.712608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.112608 (E_RNA) where: Base-Base interactions energy: -405.249 where: short stacking energy: -160.236 Base-Backbone interact. energy: 3.970 local terms energy: -188.833936 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -43.814 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: -129.600 (S_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: 373 Temperature: 0.900000 Total energy: -1030.515893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.515893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.315893 (E_RNA) where: Base-Base interactions energy: -606.890 where: short stacking energy: -258.776 Base-Backbone interact. energy: -0.606 local terms energy: -289.819879 where: bonds (distance) C4'-P energy: -56.873 bonds (distance) P-C4' energy: -59.613 flat angles C4'-P-C4' energy: -58.615 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -78.268 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -980.794019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.794019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.994019 (E_RNA) where: Base-Base interactions energy: -581.493 where: short stacking energy: -244.631 Base-Backbone interact. energy: 0.658 local terms energy: -263.158896 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -55.558 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -71.618 Dist. restrs. and SS energy: -136.800 (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: 373 Temperature: 1.000000 Total energy: -975.040850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.040850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.040850 (E_RNA) where: Base-Base interactions energy: -577.742 where: short stacking energy: -228.983 Base-Backbone interact. energy: -0.373 local terms energy: -261.925449 where: bonds (distance) C4'-P energy: -63.419 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -36.460 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -923.761252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.761252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.761252 (E_RNA) where: Base-Base interactions energy: -541.612 where: short stacking energy: -232.608 Base-Backbone interact. energy: -0.761 local terms energy: -246.388908 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -47.473 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -56.407 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -863.523814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.523814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.723814 (E_RNA) where: Base-Base interactions energy: -489.573 where: short stacking energy: -200.917 Base-Backbone interact. energy: -0.655 local terms energy: -245.495600 where: bonds (distance) C4'-P energy: -56.334 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -45.136 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: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -825.499341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.499341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.499341 (E_RNA) where: Base-Base interactions energy: -461.105 where: short stacking energy: -192.314 Base-Backbone interact. energy: 0.452 local terms energy: -229.846389 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -57.087 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: -135.000 (S_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: 373 Temperature: 1.200000 Total energy: -809.669626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.669626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.669626 (E_RNA) where: Base-Base interactions energy: -451.596 where: short stacking energy: -174.490 Base-Backbone interact. energy: -2.825 local terms energy: -220.247900 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -747.685797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.685797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.885797 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -153.936 Base-Backbone interact. energy: -1.457 local terms energy: -191.542752 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: -136.800 (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: 373 Temperature: 1.300000 Total energy: -730.217809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.217809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.617809 (E_RNA) where: Base-Base interactions energy: -427.429 where: short stacking energy: -179.281 Base-Backbone interact. energy: -1.794 local terms energy: -180.395075 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -36.433 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: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -720.523069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.523069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.323069 (E_RNA) where: Base-Base interactions energy: -397.809 where: short stacking energy: -146.443 Base-Backbone interact. energy: -1.408 local terms energy: -188.106069 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: -133.200 (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: 374 Temperature: 0.900000 Total energy: -1041.879446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.879446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.079446 (E_RNA) where: Base-Base interactions energy: -618.772 where: short stacking energy: -250.663 Base-Backbone interact. energy: -0.461 local terms energy: -285.846164 where: bonds (distance) C4'-P energy: -57.932 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -59.679 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -79.733 Dist. restrs. and SS energy: -136.800 (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: 374 Temperature: 0.950000 Total energy: -995.294884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.294884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.494884 (E_RNA) where: Base-Base interactions energy: -590.846 where: short stacking energy: -240.236 Base-Backbone interact. energy: 0.295 local terms energy: -267.943971 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -40.823 tors. eta vs tors. theta energy: -67.499 Dist. restrs. and SS energy: -136.800 (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: 374 Temperature: 1.000000 Total energy: -967.728263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.728263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.728263 (E_RNA) where: Base-Base interactions energy: -588.143 where: short stacking energy: -226.057 Base-Backbone interact. energy: -1.678 local terms energy: -242.906579 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -56.839 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -57.755 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -913.189152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.189152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.989152 (E_RNA) where: Base-Base interactions energy: -537.375 where: short stacking energy: -230.273 Base-Backbone interact. energy: -0.796 local terms energy: -241.817976 where: bonds (distance) C4'-P energy: -48.680 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -54.257 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -60.239 Dist. restrs. and SS energy: -133.200 (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: 374 Temperature: 1.100000 Total energy: -876.153118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.153118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.353118 (E_RNA) where: Base-Base interactions energy: -497.945 where: short stacking energy: -220.931 Base-Backbone interact. energy: -0.490 local terms energy: -240.917475 where: bonds (distance) C4'-P energy: -43.189 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -55.951 Dist. restrs. and SS energy: -136.800 (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: 374 Temperature: 1.150000 Total energy: -841.777111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.777111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.777111 (E_RNA) where: Base-Base interactions energy: -485.503 where: short stacking energy: -204.957 Base-Backbone interact. energy: -0.314 local terms energy: -220.959789 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -60.693 Dist. restrs. and SS energy: -135.000 (S_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: 374 Temperature: 1.200000 Total energy: -821.118891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.118891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.318891 (E_RNA) where: Base-Base interactions energy: -466.154 where: short stacking energy: -177.488 Base-Backbone interact. energy: 0.718 local terms energy: -218.883182 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -44.808 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: -136.800 (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: 374 Temperature: 1.250000 Total energy: -773.399810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.399810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.799810 (E_RNA) where: Base-Base interactions energy: -444.631 where: short stacking energy: -173.814 Base-Backbone interact. energy: -0.809 local terms energy: -198.359471 where: bonds (distance) C4'-P energy: -35.989 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -40.200 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: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -751.427416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.427416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.027416 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.076 local terms energy: -193.828961 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: -131.400 (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: -725.801331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.801331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.201332 (E_RNA) where: Base-Base interactions energy: -411.543 where: short stacking energy: -163.617 Base-Backbone interact. energy: 2.814 local terms energy: -196.472121 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -38.926 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: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1031.844682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.844682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.844682 (E_RNA) where: Base-Base interactions energy: -605.881 where: short stacking energy: -248.188 Base-Backbone interact. energy: -1.001 local terms energy: -289.962907 where: bonds (distance) C4'-P energy: -56.242 bonds (distance) P-C4' energy: -51.813 flat angles C4'-P-C4' energy: -55.284 flat angles P-C4'-P energy: -44.361 tors. eta vs tors. theta energy: -82.263 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1016.358982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.358982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.558982 (E_RNA) where: Base-Base interactions energy: -601.038 where: short stacking energy: -240.954 Base-Backbone interact. energy: 1.665 local terms energy: -280.185945 where: bonds (distance) C4'-P energy: -59.992 bonds (distance) P-C4' energy: -52.018 flat angles C4'-P-C4' energy: -61.534 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -69.084 Dist. restrs. and SS energy: -136.800 (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: -990.025346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.025346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.025346 (E_RNA) where: Base-Base interactions energy: -604.139 where: short stacking energy: -251.538 Base-Backbone interact. energy: -0.593 local terms energy: -250.292807 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -59.936 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -61.971 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -906.837664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.837664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.837664 (E_RNA) where: Base-Base interactions energy: -515.867 where: short stacking energy: -222.140 Base-Backbone interact. energy: -0.783 local terms energy: -255.187053 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -58.312 flat angles C4'-P-C4' energy: -52.050 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -887.109657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.109657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.909657 (E_RNA) where: Base-Base interactions energy: -511.422 where: short stacking energy: -217.715 Base-Backbone interact. energy: -0.927 local terms energy: -241.560167 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -54.775 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -62.903 Dist. restrs. and SS energy: -133.200 (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: 375 Temperature: 1.150000 Total energy: -899.043205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.043205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.843205 (E_RNA) where: Base-Base interactions energy: -550.798 where: short stacking energy: -229.683 Base-Backbone interact. energy: -0.436 local terms energy: -214.608679 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -57.249 Dist. restrs. and SS energy: -133.200 (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: 375 Temperature: 1.200000 Total energy: -852.036058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.036058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.836058 (E_RNA) where: Base-Base interactions energy: -497.400 where: short stacking energy: -195.065 Base-Backbone interact. energy: 0.544 local terms energy: -221.979588 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -53.422 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: -133.200 (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: 375 Temperature: 1.250000 Total energy: -760.467077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.467077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.467077 (E_RNA) where: Base-Base interactions energy: -412.193 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.648 local terms energy: -212.625701 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -55.316 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -30.822 Dist. restrs. and SS energy: -135.000 (S_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: 375 Temperature: 1.300000 Total energy: -735.193551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.193551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.393551 (E_RNA) where: Base-Base interactions energy: -397.288 where: short stacking energy: -151.456 Base-Backbone interact. energy: 5.591 local terms energy: -206.696383 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: -136.800 (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: 375 Temperature: 1.350000 Total energy: -704.182186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.182186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.582186 (E_RNA) where: Base-Base interactions energy: -389.982 where: short stacking energy: -157.908 Base-Backbone interact. energy: 0.366 local terms energy: -193.965702 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -51.603 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -33.105 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: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1054.516792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.516792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.716792 (E_RNA) where: Base-Base interactions energy: -623.861 where: short stacking energy: -269.756 Base-Backbone interact. energy: -0.310 local terms energy: -293.545078 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -60.693 flat angles C4'-P-C4' energy: -63.769 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -73.230 Dist. restrs. and SS energy: -136.800 (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: 376 Temperature: 0.950000 Total energy: -1016.275773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.275773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.675773 (E_RNA) where: Base-Base interactions energy: -616.906 where: short stacking energy: -251.012 Base-Backbone interact. energy: -0.467 local terms energy: -269.302428 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -58.384 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -74.815 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: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -999.903405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.903405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.303405 (E_RNA) where: Base-Base interactions energy: -589.193 where: short stacking energy: -244.496 Base-Backbone interact. energy: -3.843 local terms energy: -277.266961 where: bonds (distance) C4'-P energy: -58.933 bonds (distance) P-C4' energy: -58.914 flat angles C4'-P-C4' energy: -59.563 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -69.201 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: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -907.856870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.856870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.856870 (E_RNA) where: Base-Base interactions energy: -522.709 where: short stacking energy: -207.159 Base-Backbone interact. energy: -1.138 local terms energy: -249.009472 where: bonds (distance) C4'-P energy: -57.487 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -52.923 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -867.953547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.953547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.953547 (E_RNA) where: Base-Base interactions energy: -494.273 where: short stacking energy: -222.632 Base-Backbone interact. energy: 0.010 local terms energy: -238.690584 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -55.198 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -55.371 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -880.758697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.758697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.558697 (E_RNA) where: Base-Base interactions energy: -518.512 where: short stacking energy: -216.802 Base-Backbone interact. energy: -0.872 local terms energy: -228.175290 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -55.236 Dist. restrs. and SS energy: -133.200 (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: 376 Temperature: 1.200000 Total energy: -840.532463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.532463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.732463 (E_RNA) where: Base-Base interactions energy: -486.159 where: short stacking energy: -188.038 Base-Backbone interact. energy: -2.213 local terms energy: -215.360742 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: -136.800 (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: 376 Temperature: 1.250000 Total energy: -762.648384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.648384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.648384 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.951 local terms energy: -211.703712 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -51.761 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -24.150 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -711.911630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.911630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.711630 (E_RNA) where: Base-Base interactions energy: -394.624 where: short stacking energy: -173.827 Base-Backbone interact. energy: 1.967 local terms energy: -204.054733 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -44.771 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: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -724.754357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.754357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.754357 (E_RNA) where: Base-Base interactions energy: -409.149 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.693 local terms energy: -188.912617 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: -126.000 (S_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: 377 Temperature: 0.900000 Total energy: -1026.772802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.772802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.972802 (E_RNA) where: Base-Base interactions energy: -606.195 where: short stacking energy: -260.429 Base-Backbone interact. energy: 0.102 local terms energy: -283.879534 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -64.480 flat angles C4'-P-C4' energy: -58.103 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -72.971 Dist. restrs. and SS energy: -136.800 (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: 377 Temperature: 0.950000 Total energy: -1006.596558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.596558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.596558 (E_RNA) where: Base-Base interactions energy: -604.397 where: short stacking energy: -255.109 Base-Backbone interact. energy: 2.393 local terms energy: -269.592628 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -66.151 flat angles C4'-P-C4' energy: -59.388 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -75.887 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -988.918869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.918869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.718869 (E_RNA) where: Base-Base interactions energy: -601.596 where: short stacking energy: -243.804 Base-Backbone interact. energy: -0.458 local terms energy: -253.664046 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -59.007 flat angles C4'-P-C4' energy: -45.339 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -63.045 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -886.162639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.162639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.962639 (E_RNA) where: Base-Base interactions energy: -525.972 where: short stacking energy: -218.210 Base-Backbone interact. energy: -1.361 local terms energy: -225.630593 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -58.449 Dist. restrs. and SS energy: -133.200 (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: 377 Temperature: 1.100000 Total energy: -869.272335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.272335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.672335 (E_RNA) where: Base-Base interactions energy: -506.973 where: short stacking energy: -185.603 Base-Backbone interact. energy: 0.146 local terms energy: -232.844986 where: bonds (distance) C4'-P energy: -52.892 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -879.803073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.803073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.003073 (E_RNA) where: Base-Base interactions energy: -504.127 where: short stacking energy: -208.470 Base-Backbone interact. energy: 0.812 local terms energy: -239.688064 where: bonds (distance) C4'-P energy: -56.068 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: -136.800 (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: 377 Temperature: 1.200000 Total energy: -823.939696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.939696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.739696 (E_RNA) where: Base-Base interactions energy: -478.180 where: short stacking energy: -184.094 Base-Backbone interact. energy: -0.309 local terms energy: -212.250671 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: -133.200 (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: 377 Temperature: 1.250000 Total energy: -761.405207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.405207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.205207 (E_RNA) where: Base-Base interactions energy: -447.551 where: short stacking energy: -174.946 Base-Backbone interact. energy: 4.874 local terms energy: -185.527827 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: -133.200 (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: 377 Temperature: 1.300000 Total energy: -704.037208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.037208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.437208 (E_RNA) where: Base-Base interactions energy: -372.717 where: short stacking energy: -143.083 Base-Backbone interact. energy: -1.362 local terms energy: -209.358195 where: bonds (distance) C4'-P energy: -54.868 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -27.405 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -731.835977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.835977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.435977 (E_RNA) where: Base-Base interactions energy: -416.495 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.090 local terms energy: -183.850455 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: -131.400 (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: 378 Temperature: 0.900000 Total energy: -1027.375161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.375161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.375161 (E_RNA) where: Base-Base interactions energy: -608.618 where: short stacking energy: -256.224 Base-Backbone interact. energy: -0.467 local terms energy: -283.289725 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -60.038 flat angles C4'-P-C4' energy: -60.156 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -76.811 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1000.528117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.528117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.528117 (E_RNA) where: Base-Base interactions energy: -607.265 where: short stacking energy: -257.659 Base-Backbone interact. energy: 0.972 local terms energy: -259.234955 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -39.710 tors. eta vs tors. theta energy: -72.556 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -990.914690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.914690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.914690 (E_RNA) where: Base-Base interactions energy: -601.174 where: short stacking energy: -238.976 Base-Backbone interact. energy: 0.000 local terms energy: -254.740857 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -58.682 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -896.986009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.986009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.586009 (E_RNA) where: Base-Base interactions energy: -528.360 where: short stacking energy: -224.420 Base-Backbone interact. energy: 0.260 local terms energy: -237.485385 where: bonds (distance) C4'-P energy: -49.767 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -57.208 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: -59.624 Dist. restrs. and SS energy: -131.400 (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: 378 Temperature: 1.100000 Total energy: -894.366827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.366827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.366827 (E_RNA) where: Base-Base interactions energy: -511.563 where: short stacking energy: -215.693 Base-Backbone interact. energy: -0.133 local terms energy: -247.670733 where: bonds (distance) C4'-P energy: -49.601 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -60.867 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -862.564227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.564227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.164227 (E_RNA) where: Base-Base interactions energy: -484.872 where: short stacking energy: -206.407 Base-Backbone interact. energy: 1.157 local terms energy: -247.449543 where: bonds (distance) C4'-P energy: -55.487 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: -131.400 (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: 378 Temperature: 1.200000 Total energy: -804.103532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.103532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.703532 (E_RNA) where: Base-Base interactions energy: -457.546 where: short stacking energy: -177.642 Base-Backbone interact. energy: 0.810 local terms energy: -215.968282 where: bonds (distance) C4'-P energy: -47.363 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -807.958838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.958838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.958838 (E_RNA) where: Base-Base interactions energy: -477.603 where: short stacking energy: -195.840 Base-Backbone interact. energy: 0.981 local terms energy: -205.336790 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -60.319 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -45.900 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: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -782.668363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.668363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.668363 (E_RNA) where: Base-Base interactions energy: -452.265 where: short stacking energy: -190.952 Base-Backbone interact. energy: 1.100 local terms energy: -196.503340 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -725.617599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.617599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.417599 (E_RNA) where: Base-Base interactions energy: -387.903 where: short stacking energy: -155.247 Base-Backbone interact. energy: 0.389 local terms energy: -204.903773 where: bonds (distance) C4'-P energy: -51.032 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: -133.200 (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: 379 Temperature: 0.900000 Total energy: -1002.689282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.689282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.889282 (E_RNA) where: Base-Base interactions energy: -587.068 where: short stacking energy: -250.096 Base-Backbone interact. energy: -0.470 local terms energy: -278.351819 where: bonds (distance) C4'-P energy: -54.810 bonds (distance) P-C4' energy: -58.210 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -65.095 Dist. restrs. and SS energy: -136.800 (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: 379 Temperature: 0.950000 Total energy: -994.274103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.274103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.474103 (E_RNA) where: Base-Base interactions energy: -601.090 where: short stacking energy: -225.918 Base-Backbone interact. energy: -0.926 local terms energy: -255.458376 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -57.735 Dist. restrs. and SS energy: -136.800 (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: 379 Temperature: 1.000000 Total energy: -986.758679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.758679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.958679 (E_RNA) where: Base-Base interactions energy: -585.577 where: short stacking energy: -251.926 Base-Backbone interact. energy: 2.584 local terms energy: -266.966076 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -69.509 Dist. restrs. and SS energy: -136.800 (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: 379 Temperature: 1.050000 Total energy: -939.943786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.943786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.743786 (E_RNA) where: Base-Base interactions energy: -548.618 where: short stacking energy: -217.043 Base-Backbone interact. energy: 2.881 local terms energy: -261.006405 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -57.047 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -68.096 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -884.453409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.453409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.653409 (E_RNA) where: Base-Base interactions energy: -516.340 where: short stacking energy: -218.333 Base-Backbone interact. energy: 1.900 local terms energy: -233.213595 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -50.950 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -59.830 Dist. restrs. and SS energy: -136.800 (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: 379 Temperature: 1.150000 Total energy: -854.278275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.278275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.678275 (E_RNA) where: Base-Base interactions energy: -488.165 where: short stacking energy: -204.882 Base-Backbone interact. energy: -0.086 local terms energy: -236.426853 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -62.090 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -790.701295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.701295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.701295 (E_RNA) where: Base-Base interactions energy: -445.603 where: short stacking energy: -168.141 Base-Backbone interact. energy: -1.350 local terms energy: -208.747603 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: -135.000 (S_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: 379 Temperature: 1.250000 Total energy: -794.796731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.796731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.196731 (E_RNA) where: Base-Base interactions energy: -460.039 where: short stacking energy: -182.565 Base-Backbone interact. energy: -1.093 local terms energy: -204.065027 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -765.278037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.278037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.278037 (E_RNA) where: Base-Base interactions energy: -436.935 where: short stacking energy: -162.784 Base-Backbone interact. energy: -1.185 local terms energy: -192.158170 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -746.124025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.124025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.924025 (E_RNA) where: Base-Base interactions energy: -412.016 where: short stacking energy: -166.352 Base-Backbone interact. energy: 0.236 local terms energy: -201.144063 where: bonds (distance) C4'-P energy: -34.136 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -46.417 flat angles P-C4'-P energy: -38.427 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: -133.200 (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: 380 Temperature: 0.900000 Total energy: -1024.903410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.903410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.903411 (E_RNA) where: Base-Base interactions energy: -621.721 where: short stacking energy: -233.293 Base-Backbone interact. energy: -1.554 local terms energy: -266.628681 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -59.804 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -62.057 Dist. restrs. and SS energy: -135.000 (S_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: 380 Temperature: 0.950000 Total energy: -997.970894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.970894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.170894 (E_RNA) where: Base-Base interactions energy: -581.627 where: short stacking energy: -240.941 Base-Backbone interact. energy: -1.050 local terms energy: -278.493494 where: bonds (distance) C4'-P energy: -56.865 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -72.445 Dist. restrs. and SS energy: -136.800 (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: 380 Temperature: 1.000000 Total energy: -988.144101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.144101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.344101 (E_RNA) where: Base-Base interactions energy: -588.906 where: short stacking energy: -230.627 Base-Backbone interact. energy: 1.367 local terms energy: -263.805601 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -56.296 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -39.842 tors. eta vs tors. theta energy: -69.169 Dist. restrs. and SS energy: -136.800 (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: 380 Temperature: 1.050000 Total energy: -959.872263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.872263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.072263 (E_RNA) where: Base-Base interactions energy: -561.760 where: short stacking energy: -243.477 Base-Backbone interact. energy: -1.161 local terms energy: -260.150550 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -58.514 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -74.480 Dist. restrs. and SS energy: -136.800 (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: 380 Temperature: 1.100000 Total energy: -886.248939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.248939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.248939 (E_RNA) where: Base-Base interactions energy: -513.828 where: short stacking energy: -227.404 Base-Backbone interact. energy: -0.876 local terms energy: -236.545477 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -53.084 Dist. restrs. and SS energy: -135.000 (S_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: 380 Temperature: 1.150000 Total energy: -865.193427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.193427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.193427 (E_RNA) where: Base-Base interactions energy: -464.217 where: short stacking energy: -195.752 Base-Backbone interact. energy: 1.360 local terms energy: -267.336535 where: bonds (distance) C4'-P energy: -52.747 bonds (distance) P-C4' energy: -56.233 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -44.983 tors. eta vs tors. theta energy: -61.478 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -806.247950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.247950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.447950 (E_RNA) where: Base-Base interactions energy: -464.933 where: short stacking energy: -186.903 Base-Backbone interact. energy: 0.209 local terms energy: -204.723966 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: -136.800 (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: 380 Temperature: 1.250000 Total energy: -777.274857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.274857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.274857 (E_RNA) where: Base-Base interactions energy: -425.568 where: short stacking energy: -155.784 Base-Backbone interact. energy: 0.567 local terms energy: -217.274228 where: bonds (distance) C4'-P energy: -51.513 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -52.585 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: -135.000 (S_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: 380 Temperature: 1.300000 Total energy: -789.776855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.776855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.776855 (E_RNA) where: Base-Base interactions energy: -428.328 where: short stacking energy: -167.543 Base-Backbone interact. energy: 3.884 local terms energy: -230.332950 where: bonds (distance) C4'-P energy: -52.326 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -709.070608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.070608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.070608 (E_RNA) where: Base-Base interactions energy: -393.655 where: short stacking energy: -136.750 Base-Backbone interact. energy: -0.966 local terms energy: -179.449353 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -24.841 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1042.660469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.660469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.860469 (E_RNA) where: Base-Base interactions energy: -624.966 where: short stacking energy: -236.241 Base-Backbone interact. energy: -2.542 local terms energy: -278.352610 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -59.861 flat angles C4'-P-C4' energy: -62.044 flat angles P-C4'-P energy: -40.160 tors. eta vs tors. theta energy: -65.318 Dist. restrs. and SS energy: -136.800 (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: 381 Temperature: 0.950000 Total energy: -993.723607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.723607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.523607 (E_RNA) where: Base-Base interactions energy: -601.656 where: short stacking energy: -256.798 Base-Backbone interact. energy: 0.180 local terms energy: -259.047389 where: bonds (distance) C4'-P energy: -52.446 bonds (distance) P-C4' energy: -56.685 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -70.174 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -978.870547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.870547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.870547 (E_RNA) where: Base-Base interactions energy: -575.807 where: short stacking energy: -235.964 Base-Backbone interact. energy: -0.899 local terms energy: -267.165033 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -60.589 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -73.852 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -933.433011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.433011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.033011 (E_RNA) where: Base-Base interactions energy: -530.425 where: short stacking energy: -223.684 Base-Backbone interact. energy: -0.281 local terms energy: -271.327050 where: bonds (distance) C4'-P energy: -54.584 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -68.626 Dist. restrs. and SS energy: -131.400 (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: 381 Temperature: 1.100000 Total energy: -882.861394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.861394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.061394 (E_RNA) where: Base-Base interactions energy: -484.064 where: short stacking energy: -195.238 Base-Backbone interact. energy: -0.576 local terms energy: -261.421441 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -58.967 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -55.127 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -873.241822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.241822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.041822 (E_RNA) where: Base-Base interactions energy: -506.350 where: short stacking energy: -209.873 Base-Backbone interact. energy: -0.546 local terms energy: -242.145742 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -59.226 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: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -793.104879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.104879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.104879 (E_RNA) where: Base-Base interactions energy: -439.234 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.383 local terms energy: -218.487857 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: -135.000 (S_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: 381 Temperature: 1.250000 Total energy: -797.898283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.898283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.698283 (E_RNA) where: Base-Base interactions energy: -434.547 where: short stacking energy: -181.583 Base-Backbone interact. energy: -2.721 local terms energy: -227.429435 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -57.016 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: -133.200 (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: 381 Temperature: 1.300000 Total energy: -760.899766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.899766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.899766 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -173.688 Base-Backbone interact. energy: 0.199 local terms energy: -194.489781 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -51.338 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -705.097754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.097754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.497754 (E_RNA) where: Base-Base interactions energy: -378.818 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.994 local terms energy: -195.685833 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -49.904 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -26.172 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: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1046.563453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.563453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.763453 (E_RNA) where: Base-Base interactions energy: -634.918 where: short stacking energy: -249.362 Base-Backbone interact. energy: 1.073 local terms energy: -275.919195 where: bonds (distance) C4'-P energy: -51.888 bonds (distance) P-C4' energy: -55.878 flat angles C4'-P-C4' energy: -61.605 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -69.323 Dist. restrs. and SS energy: -136.800 (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: 382 Temperature: 0.950000 Total energy: -995.994005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.994005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.194005 (E_RNA) where: Base-Base interactions energy: -583.282 where: short stacking energy: -244.077 Base-Backbone interact. energy: 0.024 local terms energy: -275.935974 where: bonds (distance) C4'-P energy: -50.882 bonds (distance) P-C4' energy: -51.359 flat angles C4'-P-C4' energy: -53.177 flat angles P-C4'-P energy: -45.953 tors. eta vs tors. theta energy: -74.566 Dist. restrs. and SS energy: -136.800 (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: 382 Temperature: 1.000000 Total energy: -950.208844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.208844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.408844 (E_RNA) where: Base-Base interactions energy: -561.688 where: short stacking energy: -223.468 Base-Backbone interact. energy: -1.581 local terms energy: -250.140323 where: bonds (distance) C4'-P energy: -52.260 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -56.937 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: -136.800 (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: 382 Temperature: 1.050000 Total energy: -949.326860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.326860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.526860 (E_RNA) where: Base-Base interactions energy: -569.760 where: short stacking energy: -239.245 Base-Backbone interact. energy: -0.371 local terms energy: -242.395498 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -55.072 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -64.959 Dist. restrs. and SS energy: -136.800 (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: 382 Temperature: 1.100000 Total energy: -876.757502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.757502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.757502 (E_RNA) where: Base-Base interactions energy: -490.523 where: short stacking energy: -208.383 Base-Backbone interact. energy: -0.276 local terms energy: -250.958456 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: -135.000 (S_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: 382 Temperature: 1.150000 Total energy: -889.920865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.920865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.120865 (E_RNA) where: Base-Base interactions energy: -495.385 where: short stacking energy: -205.844 Base-Backbone interact. energy: -0.720 local terms energy: -257.016700 where: bonds (distance) C4'-P energy: -60.434 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -42.895 tors. eta vs tors. theta energy: -57.242 Dist. restrs. and SS energy: -136.800 (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: 382 Temperature: 1.200000 Total energy: -811.484383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.484383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.484383 (E_RNA) where: Base-Base interactions energy: -457.749 where: short stacking energy: -177.428 Base-Backbone interact. energy: -1.894 local terms energy: -216.842146 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: -135.000 (S_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: 382 Temperature: 1.250000 Total energy: -805.565122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.565122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.365122 (E_RNA) where: Base-Base interactions energy: -455.405 where: short stacking energy: -183.216 Base-Backbone interact. energy: -0.789 local terms energy: -216.170654 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: -133.200 (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: 382 Temperature: 1.300000 Total energy: -763.277744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.277744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.277744 (E_RNA) where: Base-Base interactions energy: -453.016 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.366 local terms energy: -174.895939 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -687.911089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.911089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.511089 (E_RNA) where: Base-Base interactions energy: -366.329 where: short stacking energy: -138.082 Base-Backbone interact. energy: 2.039 local terms energy: -192.220896 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -17.406 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1046.493586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.493586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.493586 (E_RNA) where: Base-Base interactions energy: -639.038 where: short stacking energy: -258.808 Base-Backbone interact. energy: -1.473 local terms energy: -270.981999 where: bonds (distance) C4'-P energy: -49.726 bonds (distance) P-C4' energy: -57.641 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -66.847 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1003.971469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.971469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.771469 (E_RNA) where: Base-Base interactions energy: -589.570 where: short stacking energy: -254.095 Base-Backbone interact. energy: 0.714 local terms energy: -281.915845 where: bonds (distance) C4'-P energy: -49.125 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -45.127 tors. eta vs tors. theta energy: -73.341 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -953.485156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.485156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.485156 (E_RNA) where: Base-Base interactions energy: -562.333 where: short stacking energy: -232.308 Base-Backbone interact. energy: 0.499 local terms energy: -256.651730 where: bonds (distance) C4'-P energy: -58.554 bonds (distance) P-C4' energy: -57.481 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -54.120 Dist. restrs. and SS energy: -135.000 (S_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: 383 Temperature: 1.050000 Total energy: -919.100591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.100591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.300591 (E_RNA) where: Base-Base interactions energy: -528.461 where: short stacking energy: -216.209 Base-Backbone interact. energy: -2.206 local terms energy: -260.633546 where: bonds (distance) C4'-P energy: -55.599 bonds (distance) P-C4' energy: -57.783 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -61.006 Dist. restrs. and SS energy: -127.800 (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: 383 Temperature: 1.100000 Total energy: -863.365672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.365672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.365672 (E_RNA) where: Base-Base interactions energy: -496.019 where: short stacking energy: -197.195 Base-Backbone interact. energy: -0.471 local terms energy: -231.875686 where: bonds (distance) C4'-P energy: -50.084 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: -135.000 (S_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: 383 Temperature: 1.150000 Total energy: -836.489661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.489661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.089661 (E_RNA) where: Base-Base interactions energy: -474.700 where: short stacking energy: -209.351 Base-Backbone interact. energy: 0.027 local terms energy: -230.416787 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: -131.400 (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: 383 Temperature: 1.200000 Total energy: -789.864276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.864276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.864276 (E_RNA) where: Base-Base interactions energy: -444.154 where: short stacking energy: -168.031 Base-Backbone interact. energy: -1.168 local terms energy: -209.542241 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -813.331237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.331237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.531237 (E_RNA) where: Base-Base interactions energy: -459.972 where: short stacking energy: -174.134 Base-Backbone interact. energy: -2.535 local terms energy: -214.024387 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -739.739105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.739105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.739105 (E_RNA) where: Base-Base interactions energy: -415.097 where: short stacking energy: -164.299 Base-Backbone interact. energy: -1.144 local terms energy: -188.498507 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -50.863 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -665.898514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.898514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.098514 (E_RNA) where: Base-Base interactions energy: -361.779 where: short stacking energy: -141.324 Base-Backbone interact. energy: 0.755 local terms energy: -177.074375 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -27.028 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: 1, replica: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1031.854820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.854820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.054820 (E_RNA) where: Base-Base interactions energy: -637.144 where: short stacking energy: -247.786 Base-Backbone interact. energy: 2.182 local terms energy: -260.092861 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -61.752 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -63.365 Dist. restrs. and SS energy: -136.800 (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: 384 Temperature: 0.950000 Total energy: -1020.740051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.740051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.940051 (E_RNA) where: Base-Base interactions energy: -598.511 where: short stacking energy: -239.001 Base-Backbone interact. energy: 1.489 local terms energy: -286.918094 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -46.032 tors. eta vs tors. theta energy: -75.467 Dist. restrs. and SS energy: -136.800 (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: 384 Temperature: 1.000000 Total energy: -967.013806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.013806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.213806 (E_RNA) where: Base-Base interactions energy: -557.410 where: short stacking energy: -221.967 Base-Backbone interact. energy: 0.305 local terms energy: -273.108877 where: bonds (distance) C4'-P energy: -58.032 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -47.638 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: -136.800 (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: 384 Temperature: 1.050000 Total energy: -930.340281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.340281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.340281 (E_RNA) where: Base-Base interactions energy: -544.082 where: short stacking energy: -231.786 Base-Backbone interact. energy: -0.850 local terms energy: -250.407714 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -63.081 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -862.722797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.722797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.722797 (E_RNA) where: Base-Base interactions energy: -504.852 where: short stacking energy: -191.232 Base-Backbone interact. energy: 5.157 local terms energy: -228.027801 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -38.103 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: -135.000 (S_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: 384 Temperature: 1.150000 Total energy: -858.059035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.059035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.459035 (E_RNA) where: Base-Base interactions energy: -488.219 where: short stacking energy: -209.820 Base-Backbone interact. energy: 0.044 local terms energy: -240.284384 where: bonds (distance) C4'-P energy: -50.722 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -55.220 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: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -810.826585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.826585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.626585 (E_RNA) where: Base-Base interactions energy: -464.099 where: short stacking energy: -185.144 Base-Backbone interact. energy: -2.169 local terms energy: -211.359006 where: bonds (distance) C4'-P energy: -36.880 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: -133.200 (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: 384 Temperature: 1.250000 Total energy: -816.056390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.056390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.856390 (E_RNA) where: Base-Base interactions energy: -474.830 where: short stacking energy: -170.647 Base-Backbone interact. energy: 5.753 local terms energy: -213.778878 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -42.148 Dist. restrs. and SS energy: -133.200 (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: 384 Temperature: 1.300000 Total energy: -729.725957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.725957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.525957 (E_RNA) where: Base-Base interactions energy: -408.949 where: short stacking energy: -157.983 Base-Backbone interact. energy: 2.334 local terms energy: -189.910748 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: -133.200 (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: 384 Temperature: 1.350000 Total energy: -642.470953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.470953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.470953 (E_RNA) where: Base-Base interactions energy: -345.962 where: short stacking energy: -118.524 Base-Backbone interact. energy: 1.003 local terms energy: -171.511963 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1038.181396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.181396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.181396 (E_RNA) where: Base-Base interactions energy: -635.607 where: short stacking energy: -243.018 Base-Backbone interact. energy: -0.614 local terms energy: -266.959536 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -57.563 flat angles C4'-P-C4' energy: -64.744 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -66.982 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1020.363325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.363325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.363325 (E_RNA) where: Base-Base interactions energy: -607.499 where: short stacking energy: -252.516 Base-Backbone interact. energy: -1.318 local terms energy: -276.546711 where: bonds (distance) C4'-P energy: -54.467 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -44.779 tors. eta vs tors. theta energy: -70.712 Dist. restrs. and SS energy: -135.000 (S_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: 385 Temperature: 1.000000 Total energy: -935.290132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.290132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.090132 (E_RNA) where: Base-Base interactions energy: -554.997 where: short stacking energy: -226.775 Base-Backbone interact. energy: -1.201 local terms energy: -245.892340 where: bonds (distance) C4'-P energy: -48.925 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -59.593 Dist. restrs. and SS energy: -133.200 (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: 385 Temperature: 1.050000 Total energy: -932.416924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.416924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.416924 (E_RNA) where: Base-Base interactions energy: -531.463 where: short stacking energy: -216.001 Base-Backbone interact. energy: 1.932 local terms energy: -267.886449 where: bonds (distance) C4'-P energy: -54.757 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -38.977 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -891.704452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.704452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.304452 (E_RNA) where: Base-Base interactions energy: -512.333 where: short stacking energy: -199.985 Base-Backbone interact. energy: -0.599 local terms energy: -247.373049 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: -131.400 (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: 385 Temperature: 1.150000 Total energy: -818.802554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.802554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.802554 (E_RNA) where: Base-Base interactions energy: -461.967 where: short stacking energy: -194.266 Base-Backbone interact. energy: -1.282 local terms energy: -220.553274 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -50.664 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -53.189 Dist. restrs. and SS energy: -135.000 (S_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: 385 Temperature: 1.200000 Total energy: -814.837043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.837043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.637043 (E_RNA) where: Base-Base interactions energy: -454.590 where: short stacking energy: -187.682 Base-Backbone interact. energy: 0.060 local terms energy: -227.107398 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -41.448 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: -133.200 (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: 385 Temperature: 1.250000 Total energy: -774.700410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.700410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.300410 (E_RNA) where: Base-Base interactions energy: -413.501 where: short stacking energy: -164.082 Base-Backbone interact. energy: -0.356 local terms energy: -229.443245 where: bonds (distance) C4'-P energy: -54.058 bonds (distance) P-C4' energy: -50.083 flat angles C4'-P-C4' energy: -52.015 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -729.082250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.082250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.282250 (E_RNA) where: Base-Base interactions energy: -405.483 where: short stacking energy: -150.961 Base-Backbone interact. energy: -0.766 local terms energy: -195.033875 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -54.894 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -24.972 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: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -672.838204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.838204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.238204 (E_RNA) where: Base-Base interactions energy: -354.858 where: short stacking energy: -142.301 Base-Backbone interact. energy: -0.028 local terms energy: -197.352086 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -30.196 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: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1059.293691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.293691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.493691 (E_RNA) where: Base-Base interactions energy: -643.643 where: short stacking energy: -253.911 Base-Backbone interact. energy: -1.479 local terms energy: -277.371863 where: bonds (distance) C4'-P energy: -60.127 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -44.162 tors. eta vs tors. theta energy: -64.806 Dist. restrs. and SS energy: -136.800 (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: 386 Temperature: 0.950000 Total energy: -1005.145106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.145106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.145106 (E_RNA) where: Base-Base interactions energy: -586.599 where: short stacking energy: -247.748 Base-Backbone interact. energy: 1.591 local terms energy: -285.137034 where: bonds (distance) C4'-P energy: -55.294 bonds (distance) P-C4' energy: -55.074 flat angles C4'-P-C4' energy: -61.638 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -79.326 Dist. restrs. and SS energy: -135.000 (S_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: -956.448946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.448946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.248946 (E_RNA) where: Base-Base interactions energy: -567.263 where: short stacking energy: -225.347 Base-Backbone interact. energy: 0.647 local terms energy: -256.632461 where: bonds (distance) C4'-P energy: -57.383 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -59.754 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -915.211294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.211294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.211294 (E_RNA) where: Base-Base interactions energy: -541.341 where: short stacking energy: -219.141 Base-Backbone interact. energy: -1.693 local terms energy: -237.177896 where: bonds (distance) C4'-P energy: -52.040 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -871.677754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.677754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.477754 (E_RNA) where: Base-Base interactions energy: -509.316 where: short stacking energy: -212.937 Base-Backbone interact. energy: 0.170 local terms energy: -229.332642 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -51.816 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: -133.200 (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: 386 Temperature: 1.150000 Total energy: -870.145186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.145186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.345186 (E_RNA) where: Base-Base interactions energy: -501.049 where: short stacking energy: -212.926 Base-Backbone interact. energy: 1.659 local terms energy: -233.955573 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -57.104 Dist. restrs. and SS energy: -136.800 (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: 386 Temperature: 1.200000 Total energy: -817.207888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.207888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.007888 (E_RNA) where: Base-Base interactions energy: -469.801 where: short stacking energy: -177.068 Base-Backbone interact. energy: -0.131 local terms energy: -214.075678 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: -133.200 (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: -779.469061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.469061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.469061 (E_RNA) where: Base-Base interactions energy: -447.834 where: short stacking energy: -178.919 Base-Backbone interact. energy: -0.170 local terms energy: -196.465790 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -670.079760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.079760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.079760 (E_RNA) where: Base-Base interactions energy: -384.744 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.611 local terms energy: -176.724447 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -25.546 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: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -713.851654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.851654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.851654 (E_RNA) where: Base-Base interactions energy: -408.523 where: short stacking energy: -164.913 Base-Backbone interact. energy: 1.921 local terms energy: -172.249597 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1054.601942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.601942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.601942 (E_RNA) where: Base-Base interactions energy: -645.805 where: short stacking energy: -245.005 Base-Backbone interact. energy: -1.496 local terms energy: -272.300486 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -52.537 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -70.803 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1000.692412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.692412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.492412 (E_RNA) where: Base-Base interactions energy: -585.424 where: short stacking energy: -233.402 Base-Backbone interact. energy: -0.901 local terms energy: -281.167535 where: bonds (distance) C4'-P energy: -57.982 bonds (distance) P-C4' energy: -62.161 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -73.600 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -965.912590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.912590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.112591 (E_RNA) where: Base-Base interactions energy: -564.086 where: short stacking energy: -233.096 Base-Backbone interact. energy: 0.075 local terms energy: -265.101170 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -61.112 flat angles C4'-P-C4' energy: -60.633 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -71.095 Dist. restrs. and SS energy: -136.800 (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: 387 Temperature: 1.050000 Total energy: -912.697215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.697215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.897215 (E_RNA) where: Base-Base interactions energy: -548.351 where: short stacking energy: -221.182 Base-Backbone interact. energy: -1.771 local terms energy: -225.775528 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -57.321 Dist. restrs. and SS energy: -136.800 (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: -909.566137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.566137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.766137 (E_RNA) where: Base-Base interactions energy: -534.150 where: short stacking energy: -212.850 Base-Backbone interact. energy: 0.142 local terms energy: -238.757826 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -55.444 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: -136.800 (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: 387 Temperature: 1.150000 Total energy: -835.271407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.271407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.471407 (E_RNA) where: Base-Base interactions energy: -469.581 where: short stacking energy: -185.358 Base-Backbone interact. energy: -0.844 local terms energy: -228.046131 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -50.291 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -54.642 Dist. restrs. and SS energy: -136.800 (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: 387 Temperature: 1.200000 Total energy: -817.262286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.262286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.062286 (E_RNA) where: Base-Base interactions energy: -456.282 where: short stacking energy: -190.993 Base-Backbone interact. energy: -0.601 local terms energy: -227.180245 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: -133.200 (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: 387 Temperature: 1.250000 Total energy: -789.052696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.052696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.652696 (E_RNA) where: Base-Base interactions energy: -458.342 where: short stacking energy: -183.162 Base-Backbone interact. energy: -0.706 local terms energy: -198.604815 where: bonds (distance) C4'-P energy: -43.117 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: -131.400 (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: 387 Temperature: 1.300000 Total energy: -692.586266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.586266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.386266 (E_RNA) where: Base-Base interactions energy: -386.228 where: short stacking energy: -152.798 Base-Backbone interact. energy: -0.823 local terms energy: -190.335107 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -50.632 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -25.046 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: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -744.554267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.554267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.954267 (E_RNA) where: Base-Base interactions energy: -418.440 where: short stacking energy: -147.773 Base-Backbone interact. energy: 1.128 local terms energy: -197.642632 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -28.727 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: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1075.872731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.872731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.672731 (E_RNA) where: Base-Base interactions energy: -665.941 where: short stacking energy: -258.275 Base-Backbone interact. energy: 0.667 local terms energy: -277.399204 where: bonds (distance) C4'-P energy: -57.685 bonds (distance) P-C4' energy: -53.042 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -71.573 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1017.975033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.975033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.775033 (E_RNA) where: Base-Base interactions energy: -614.039 where: short stacking energy: -244.998 Base-Backbone interact. energy: 0.036 local terms energy: -270.771942 where: bonds (distance) C4'-P energy: -48.657 bonds (distance) P-C4' energy: -51.384 flat angles C4'-P-C4' energy: -63.818 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -70.861 Dist. restrs. and SS energy: -133.200 (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: 388 Temperature: 1.000000 Total energy: -908.015516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.015516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.815516 (E_RNA) where: Base-Base interactions energy: -520.116 where: short stacking energy: -223.324 Base-Backbone interact. energy: -1.135 local terms energy: -253.564578 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -64.013 Dist. restrs. and SS energy: -133.200 (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: 388 Temperature: 1.050000 Total energy: -920.172805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.172805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.372805 (E_RNA) where: Base-Base interactions energy: -529.251 where: short stacking energy: -228.056 Base-Backbone interact. energy: -1.286 local terms energy: -252.835919 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -54.907 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -61.713 Dist. restrs. and SS energy: -136.800 (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: 388 Temperature: 1.100000 Total energy: -894.990810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.990810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.190810 (E_RNA) where: Base-Base interactions energy: -524.831 where: short stacking energy: -210.273 Base-Backbone interact. energy: 1.356 local terms energy: -234.715530 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -50.323 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -55.253 Dist. restrs. and SS energy: -136.800 (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: 388 Temperature: 1.150000 Total energy: -855.924255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.924255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.724255 (E_RNA) where: Base-Base interactions energy: -488.370 where: short stacking energy: -186.906 Base-Backbone interact. energy: -1.768 local terms energy: -232.586104 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -55.316 Dist. restrs. and SS energy: -133.200 (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: 388 Temperature: 1.200000 Total energy: -824.623041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.623041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.623041 (E_RNA) where: Base-Base interactions energy: -484.270 where: short stacking energy: -197.013 Base-Backbone interact. energy: -0.452 local terms energy: -204.901616 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -53.927 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -778.897657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.897657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.697657 (E_RNA) where: Base-Base interactions energy: -451.827 where: short stacking energy: -189.004 Base-Backbone interact. energy: 0.062 local terms energy: -193.932613 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: -133.200 (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: 388 Temperature: 1.300000 Total energy: -736.572680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.572680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.372680 (E_RNA) where: Base-Base interactions energy: -419.604 where: short stacking energy: -157.806 Base-Backbone interact. energy: 0.738 local terms energy: -184.507613 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -48.469 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: -133.200 (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: 388 Temperature: 1.350000 Total energy: -681.176811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.176811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.376811 (E_RNA) where: Base-Base interactions energy: -367.847 where: short stacking energy: -172.567 Base-Backbone interact. energy: -0.366 local terms energy: -194.163352 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -38.797 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -32.736 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: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1070.466562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.466562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.666562 (E_RNA) where: Base-Base interactions energy: -668.411 where: short stacking energy: -254.981 Base-Backbone interact. energy: -1.735 local terms energy: -263.520275 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -59.068 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -66.450 Dist. restrs. and SS energy: -136.800 (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: 389 Temperature: 0.950000 Total energy: -1025.986770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.986770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.786770 (E_RNA) where: Base-Base interactions energy: -627.337 where: short stacking energy: -247.253 Base-Backbone interact. energy: -1.630 local terms energy: -263.819382 where: bonds (distance) C4'-P energy: -56.687 bonds (distance) P-C4' energy: -50.159 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -67.302 Dist. restrs. and SS energy: -133.200 (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: 389 Temperature: 1.000000 Total energy: -924.480978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.480978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.680978 (E_RNA) where: Base-Base interactions energy: -529.174 where: short stacking energy: -219.620 Base-Backbone interact. energy: 1.007 local terms energy: -259.513921 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -56.107 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -61.044 Dist. restrs. and SS energy: -136.800 (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: 389 Temperature: 1.050000 Total energy: -922.881580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.881580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.681580 (E_RNA) where: Base-Base interactions energy: -556.529 where: short stacking energy: -222.546 Base-Backbone interact. energy: -0.306 local terms energy: -232.846762 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -56.493 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -60.249 Dist. restrs. and SS energy: -133.200 (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: 389 Temperature: 1.100000 Total energy: -936.981432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.981432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.981432 (E_RNA) where: Base-Base interactions energy: -562.592 where: short stacking energy: -223.271 Base-Backbone interact. energy: 0.292 local terms energy: -239.682007 where: bonds (distance) C4'-P energy: -41.031 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -64.015 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -852.135033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.135033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.535033 (E_RNA) where: Base-Base interactions energy: -488.411 where: short stacking energy: -206.263 Base-Backbone interact. energy: 0.889 local terms energy: -235.013088 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -59.729 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -52.104 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: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -840.594145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.594145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.394145 (E_RNA) where: Base-Base interactions energy: -478.167 where: short stacking energy: -186.281 Base-Backbone interact. energy: -0.701 local terms energy: -228.525923 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: -133.200 (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: 389 Temperature: 1.250000 Total energy: -774.860689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.860689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.060689 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -146.841 Base-Backbone interact. energy: 2.941 local terms energy: -216.196061 where: bonds (distance) C4'-P energy: -50.302 bonds (distance) P-C4' energy: -55.283 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -33.333 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -761.067410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.067410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.667410 (E_RNA) where: Base-Base interactions energy: -429.222 where: short stacking energy: -178.218 Base-Backbone interact. energy: -1.143 local terms energy: -199.301859 where: bonds (distance) C4'-P energy: -44.415 bonds (distance) P-C4' energy: -47.028 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: -131.400 (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: 389 Temperature: 1.350000 Total energy: -645.718692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.718692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.318692 (E_RNA) where: Base-Base interactions energy: -342.923 where: short stacking energy: -130.333 Base-Backbone interact. energy: -0.792 local terms energy: -179.603306 where: bonds (distance) C4'-P energy: -54.042 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -30.553 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: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1052.543047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.543047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.543047 (E_RNA) where: Base-Base interactions energy: -648.885 where: short stacking energy: -247.982 Base-Backbone interact. energy: -0.226 local terms energy: -268.431906 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -42.767 tors. eta vs tors. theta energy: -67.672 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1021.467847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.467847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.667847 (E_RNA) where: Base-Base interactions energy: -600.991 where: short stacking energy: -250.109 Base-Backbone interact. energy: 0.447 local terms energy: -284.123188 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -61.581 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -45.185 tors. eta vs tors. theta energy: -67.011 Dist. restrs. and SS energy: -136.800 (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: 390 Temperature: 1.000000 Total energy: -937.518716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.518716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.318716 (E_RNA) where: Base-Base interactions energy: -552.497 where: short stacking energy: -229.046 Base-Backbone interact. energy: -0.500 local terms energy: -251.321863 where: bonds (distance) C4'-P energy: -50.440 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -57.876 Dist. restrs. and SS energy: -133.200 (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: 390 Temperature: 1.050000 Total energy: -882.541728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.541728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.341728 (E_RNA) where: Base-Base interactions energy: -500.823 where: short stacking energy: -209.981 Base-Backbone interact. energy: 2.512 local terms energy: -251.030570 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -54.792 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -64.173 Dist. restrs. and SS energy: -133.200 (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: 390 Temperature: 1.100000 Total energy: -918.609034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.609034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.809034 (E_RNA) where: Base-Base interactions energy: -528.631 where: short stacking energy: -215.076 Base-Backbone interact. energy: -1.610 local terms energy: -251.568718 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -54.405 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -62.556 Dist. restrs. and SS energy: -136.800 (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: 390 Temperature: 1.150000 Total energy: -860.910510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.910510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.710510 (E_RNA) where: Base-Base interactions energy: -512.399 where: short stacking energy: -204.059 Base-Backbone interact. energy: 2.535 local terms energy: -217.846826 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -34.742 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: -133.200 (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: 390 Temperature: 1.200000 Total energy: -851.442391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.442391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.242391 (E_RNA) where: Base-Base interactions energy: -491.488 where: short stacking energy: -206.934 Base-Backbone interact. energy: -0.128 local terms energy: -226.625985 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -58.001 Dist. restrs. and SS energy: -133.200 (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: 390 Temperature: 1.250000 Total energy: -796.652452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.652452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.652452 (E_RNA) where: Base-Base interactions energy: -463.459 where: short stacking energy: -184.662 Base-Backbone interact. energy: -1.687 local terms energy: -196.506619 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -746.729885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.729885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.129885 (E_RNA) where: Base-Base interactions energy: -406.499 where: short stacking energy: -160.662 Base-Backbone interact. energy: 0.879 local terms energy: -211.510476 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -36.745 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: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -678.323746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.323746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.323746 (E_RNA) where: Base-Base interactions energy: -374.959 where: short stacking energy: -147.248 Base-Backbone interact. energy: -1.856 local terms energy: -184.508778 where: bonds (distance) C4'-P energy: -36.224 bonds (distance) P-C4' energy: -53.596 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -28.055 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: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1055.534057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.534057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.734057 (E_RNA) where: Base-Base interactions energy: -647.311 where: short stacking energy: -250.514 Base-Backbone interact. energy: -0.778 local terms energy: -270.645587 where: bonds (distance) C4'-P energy: -60.440 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -63.218 Dist. restrs. and SS energy: -136.800 (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: 391 Temperature: 0.950000 Total energy: -1017.925708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.925708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.925708 (E_RNA) where: Base-Base interactions energy: -607.099 where: short stacking energy: -250.363 Base-Backbone interact. energy: -0.295 local terms energy: -275.531507 where: bonds (distance) C4'-P energy: -52.058 bonds (distance) P-C4' energy: -56.219 flat angles C4'-P-C4' energy: -53.592 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -75.110 Dist. restrs. and SS energy: -135.000 (S_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: 391 Temperature: 1.000000 Total energy: -935.478190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.478190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.478190 (E_RNA) where: Base-Base interactions energy: -554.763 where: short stacking energy: -207.386 Base-Backbone interact. energy: -1.628 local terms energy: -244.087646 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -58.502 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: -135.000 (S_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: 391 Temperature: 1.050000 Total energy: -927.161153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.161153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.961153 (E_RNA) where: Base-Base interactions energy: -532.935 where: short stacking energy: -230.342 Base-Backbone interact. energy: -1.050 local terms energy: -259.976345 where: bonds (distance) C4'-P energy: -54.541 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -36.542 tors. eta vs tors. theta energy: -66.566 Dist. restrs. and SS energy: -133.200 (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: 391 Temperature: 1.100000 Total energy: -869.643924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.643924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.643924 (E_RNA) where: Base-Base interactions energy: -494.791 where: short stacking energy: -200.121 Base-Backbone interact. energy: -0.825 local terms energy: -239.027422 where: bonds (distance) C4'-P energy: -51.936 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -39.358 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: -135.000 (S_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: 391 Temperature: 1.150000 Total energy: -817.125634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.125634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.125634 (E_RNA) where: Base-Base interactions energy: -458.530 where: short stacking energy: -186.292 Base-Backbone interact. energy: -1.289 local terms energy: -222.307347 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -54.002 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -819.274064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.274064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.074064 (E_RNA) where: Base-Base interactions energy: -482.692 where: short stacking energy: -189.796 Base-Backbone interact. energy: 3.318 local terms energy: -206.700009 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: -133.200 (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: 391 Temperature: 1.250000 Total energy: -764.736486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.736486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.736486 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -165.819 Base-Backbone interact. energy: 2.241 local terms energy: -203.086191 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -55.042 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: -135.000 (S_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: 391 Temperature: 1.300000 Total energy: -729.096523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.096523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.696523 (E_RNA) where: Base-Base interactions energy: -400.715 where: short stacking energy: -165.894 Base-Backbone interact. energy: 0.902 local terms energy: -197.884299 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: -131.400 (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: 391 Temperature: 1.350000 Total energy: -677.844023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.844023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.844023 (E_RNA) where: Base-Base interactions energy: -390.852 where: short stacking energy: -146.278 Base-Backbone interact. energy: 0.418 local terms energy: -161.409811 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -26.554 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: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1060.257051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.257051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.257051 (E_RNA) where: Base-Base interactions energy: -663.490 where: short stacking energy: -258.191 Base-Backbone interact. energy: -0.621 local terms energy: -261.146049 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -60.926 flat angles P-C4'-P energy: -39.917 tors. eta vs tors. theta energy: -59.650 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1026.539811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.539811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.539811 (E_RNA) where: Base-Base interactions energy: -612.835 where: short stacking energy: -257.360 Base-Backbone interact. energy: -1.007 local terms energy: -277.697901 where: bonds (distance) C4'-P energy: -61.705 bonds (distance) P-C4' energy: -53.480 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -65.155 Dist. restrs. and SS energy: -135.000 (S_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: 392 Temperature: 1.000000 Total energy: -951.038951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.038951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.238951 (E_RNA) where: Base-Base interactions energy: -566.858 where: short stacking energy: -229.113 Base-Backbone interact. energy: -2.796 local terms energy: -244.585145 where: bonds (distance) C4'-P energy: -51.301 bonds (distance) P-C4' energy: -60.109 flat angles C4'-P-C4' energy: -49.829 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: -136.800 (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: 392 Temperature: 1.050000 Total energy: -931.949184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.949184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.949184 (E_RNA) where: Base-Base interactions energy: -540.614 where: short stacking energy: -230.925 Base-Backbone interact. energy: -1.692 local terms energy: -254.643089 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -53.745 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -70.495 Dist. restrs. and SS energy: -135.000 (S_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: 392 Temperature: 1.100000 Total energy: -851.720687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.720687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.920687 (E_RNA) where: Base-Base interactions energy: -475.928 where: short stacking energy: -195.784 Base-Backbone interact. energy: -2.127 local terms energy: -236.865672 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -53.032 flat angles C4'-P-C4' energy: -55.608 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: -136.800 (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: 392 Temperature: 1.150000 Total energy: -895.026082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.026082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.826082 (E_RNA) where: Base-Base interactions energy: -516.412 where: short stacking energy: -208.144 Base-Backbone interact. energy: 0.489 local terms energy: -245.902459 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -58.430 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: -133.200 (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: 392 Temperature: 1.200000 Total energy: -848.061027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.061027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.061027 (E_RNA) where: Base-Base interactions energy: -486.417 where: short stacking energy: -191.661 Base-Backbone interact. energy: -0.588 local terms energy: -226.056106 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -59.984 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -763.237850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.237850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.237850 (E_RNA) where: Base-Base interactions energy: -417.028 where: short stacking energy: -156.876 Base-Backbone interact. energy: 0.813 local terms energy: -212.023005 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: -135.000 (S_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: 392 Temperature: 1.300000 Total energy: -746.114927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.114927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.714927 (E_RNA) where: Base-Base interactions energy: -439.436 where: short stacking energy: -162.741 Base-Backbone interact. energy: 1.454 local terms energy: -176.732904 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: -131.400 (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: 392 Temperature: 1.350000 Total energy: -686.980921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.980921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.180921 (E_RNA) where: Base-Base interactions energy: -373.590 where: short stacking energy: -140.795 Base-Backbone interact. energy: 3.916 local terms energy: -198.506945 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -27.402 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: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1024.435734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.435734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.635734 (E_RNA) where: Base-Base interactions energy: -623.981 where: short stacking energy: -246.399 Base-Backbone interact. energy: 1.120 local terms energy: -264.774356 where: bonds (distance) C4'-P energy: -56.285 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -43.100 tors. eta vs tors. theta energy: -61.405 Dist. restrs. and SS energy: -136.800 (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: 393 Temperature: 0.950000 Total energy: -1008.066606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.066606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.066606 (E_RNA) where: Base-Base interactions energy: -602.085 where: short stacking energy: -246.316 Base-Backbone interact. energy: 0.686 local terms energy: -271.667837 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -62.288 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -66.452 Dist. restrs. and SS energy: -135.000 (S_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: 393 Temperature: 1.000000 Total energy: -941.029061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.029061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.029061 (E_RNA) where: Base-Base interactions energy: -549.593 where: short stacking energy: -205.250 Base-Backbone interact. energy: -1.678 local terms energy: -254.758004 where: bonds (distance) C4'-P energy: -55.153 bonds (distance) P-C4' energy: -63.583 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -61.192 Dist. restrs. and SS energy: -135.000 (S_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: 393 Temperature: 1.050000 Total energy: -937.162896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.162896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.162896 (E_RNA) where: Base-Base interactions energy: -549.490 where: short stacking energy: -216.255 Base-Backbone interact. energy: 1.133 local terms energy: -253.805757 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -56.829 flat angles C4'-P-C4' energy: -54.507 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -861.677241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.677241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.677241 (E_RNA) where: Base-Base interactions energy: -492.256 where: short stacking energy: -201.407 Base-Backbone interact. energy: 2.586 local terms energy: -237.006603 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -40.273 tors. eta vs tors. theta energy: -59.690 Dist. restrs. and SS energy: -135.000 (S_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: -871.553775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.553775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.953775 (E_RNA) where: Base-Base interactions energy: -493.850 where: short stacking energy: -194.260 Base-Backbone interact. energy: -0.871 local terms energy: -247.233466 where: bonds (distance) C4'-P energy: -51.085 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -43.942 tors. eta vs tors. theta energy: -48.476 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: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -829.964927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.964927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.364927 (E_RNA) where: Base-Base interactions energy: -487.900 where: short stacking energy: -184.794 Base-Backbone interact. energy: -0.756 local terms energy: -211.709377 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -36.484 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: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -798.957657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.957657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.957657 (E_RNA) where: Base-Base interactions energy: -446.632 where: short stacking energy: -177.767 Base-Backbone interact. energy: 0.218 local terms energy: -217.543618 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -760.553393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.553393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.553393 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -163.996 Base-Backbone interact. energy: 0.781 local terms energy: -197.554071 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -711.719230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.719230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.519230 (E_RNA) where: Base-Base interactions energy: -399.485 where: short stacking energy: -153.949 Base-Backbone interact. energy: -0.807 local terms energy: -178.227324 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: -133.200 (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: 394 Temperature: 0.900000 Total energy: -1038.565757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.565757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.565757 (E_RNA) where: Base-Base interactions energy: -620.416 where: short stacking energy: -247.682 Base-Backbone interact. energy: -0.868 local terms energy: -282.281853 where: bonds (distance) C4'-P energy: -62.036 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -56.902 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -67.739 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1022.094341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.094341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.294341 (E_RNA) where: Base-Base interactions energy: -613.418 where: short stacking energy: -257.704 Base-Backbone interact. energy: 1.010 local terms energy: -272.885961 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -38.723 tors. eta vs tors. theta energy: -74.915 Dist. restrs. and SS energy: -136.800 (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: 394 Temperature: 1.000000 Total energy: -966.959664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.959664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.159664 (E_RNA) where: Base-Base interactions energy: -575.410 where: short stacking energy: -249.953 Base-Backbone interact. energy: -0.383 local terms energy: -254.366233 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -58.902 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -67.093 Dist. restrs. and SS energy: -136.800 (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: 394 Temperature: 1.050000 Total energy: -909.224607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.224607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.224607 (E_RNA) where: Base-Base interactions energy: -546.758 where: short stacking energy: -218.455 Base-Backbone interact. energy: -0.755 local terms energy: -226.711401 where: bonds (distance) C4'-P energy: -54.703 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -921.681679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.681679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.481679 (E_RNA) where: Base-Base interactions energy: -525.833 where: short stacking energy: -224.337 Base-Backbone interact. energy: 1.083 local terms energy: -263.731771 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -67.101 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -837.126207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.126207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.726207 (E_RNA) where: Base-Base interactions energy: -474.870 where: short stacking energy: -192.119 Base-Backbone interact. energy: -1.193 local terms energy: -229.663267 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -52.665 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -54.438 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -810.049870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.049870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.049870 (E_RNA) where: Base-Base interactions energy: -449.732 where: short stacking energy: -198.130 Base-Backbone interact. energy: -0.291 local terms energy: -225.027500 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -59.239 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -796.129383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.129383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.729383 (E_RNA) where: Base-Base interactions energy: -455.118 where: short stacking energy: -185.379 Base-Backbone interact. energy: 1.788 local terms energy: -211.398945 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -732.705077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.705077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.905077 (E_RNA) where: Base-Base interactions energy: -401.951 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.485 local terms energy: -193.469595 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: -136.800 (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: 394 Temperature: 1.350000 Total energy: -712.402457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.402457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.202457 (E_RNA) where: Base-Base interactions energy: -382.190 where: short stacking energy: -144.653 Base-Backbone interact. energy: 4.925 local terms energy: -210.937484 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: -124.200 (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: 395 Temperature: 0.900000 Total energy: -1060.646568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.646568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.646568 (E_RNA) where: Base-Base interactions energy: -650.303 where: short stacking energy: -246.717 Base-Backbone interact. energy: -2.414 local terms energy: -272.929409 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -59.615 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -64.454 Dist. restrs. and SS energy: -135.000 (S_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: 395 Temperature: 0.950000 Total energy: -993.247857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.247857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.447857 (E_RNA) where: Base-Base interactions energy: -581.546 where: short stacking energy: -249.811 Base-Backbone interact. energy: 0.220 local terms energy: -275.122134 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -43.272 tors. eta vs tors. theta energy: -73.362 Dist. restrs. and SS energy: -136.800 (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: 395 Temperature: 1.000000 Total energy: -998.961262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.961262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.961262 (E_RNA) where: Base-Base interactions energy: -589.171 where: short stacking energy: -246.124 Base-Backbone interact. energy: 1.098 local terms energy: -275.887971 where: bonds (distance) C4'-P energy: -58.427 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -73.693 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -928.883420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.883420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.683420 (E_RNA) where: Base-Base interactions energy: -543.634 where: short stacking energy: -229.475 Base-Backbone interact. energy: -0.675 local terms energy: -251.373987 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -55.392 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -71.400 Dist. restrs. and SS energy: -133.200 (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: 395 Temperature: 1.100000 Total energy: -948.763674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.763674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.963674 (E_RNA) where: Base-Base interactions energy: -557.215 where: short stacking energy: -215.349 Base-Backbone interact. energy: -0.536 local terms energy: -254.212614 where: bonds (distance) C4'-P energy: -59.670 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -42.816 tors. eta vs tors. theta energy: -55.793 Dist. restrs. and SS energy: -136.800 (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: 395 Temperature: 1.150000 Total energy: -844.521591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.521591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.321591 (E_RNA) where: Base-Base interactions energy: -489.464 where: short stacking energy: -193.058 Base-Backbone interact. energy: -0.458 local terms energy: -221.399784 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -816.965131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.965131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.365131 (E_RNA) where: Base-Base interactions energy: -465.051 where: short stacking energy: -187.923 Base-Backbone interact. energy: -0.687 local terms energy: -221.626630 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: -129.600 (S_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: 395 Temperature: 1.250000 Total energy: -779.511920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.511920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.911920 (E_RNA) where: Base-Base interactions energy: -435.806 where: short stacking energy: -152.538 Base-Backbone interact. energy: 0.931 local terms energy: -215.036966 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: -129.600 (S_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: 395 Temperature: 1.300000 Total energy: -747.122157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.122157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.322157 (E_RNA) where: Base-Base interactions energy: -417.978 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.161 local terms energy: -192.182704 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -53.440 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: -136.800 (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: 395 Temperature: 1.350000 Total energy: -724.868286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.868286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.268286 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -169.010 Base-Backbone interact. energy: 2.854 local terms energy: -175.558530 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1046.608593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.608593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.408593 (E_RNA) where: Base-Base interactions energy: -628.089 where: short stacking energy: -240.504 Base-Backbone interact. energy: -1.371 local terms energy: -283.948702 where: bonds (distance) C4'-P energy: -58.672 bonds (distance) P-C4' energy: -58.481 flat angles C4'-P-C4' energy: -61.303 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -65.218 Dist. restrs. and SS energy: -133.200 (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: 396 Temperature: 0.950000 Total energy: -1004.464984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.464984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.264984 (E_RNA) where: Base-Base interactions energy: -597.030 where: short stacking energy: -246.648 Base-Backbone interact. energy: -2.834 local terms energy: -271.401528 where: bonds (distance) C4'-P energy: -54.719 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -61.144 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -74.326 Dist. restrs. and SS energy: -133.200 (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: 396 Temperature: 1.000000 Total energy: -996.126790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.126790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.326790 (E_RNA) where: Base-Base interactions energy: -589.630 where: short stacking energy: -236.049 Base-Backbone interact. energy: 1.365 local terms energy: -271.062263 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -77.100 Dist. restrs. and SS energy: -136.800 (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: 396 Temperature: 1.050000 Total energy: -906.435221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.435221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.635221 (E_RNA) where: Base-Base interactions energy: -520.762 where: short stacking energy: -224.158 Base-Backbone interact. energy: -0.352 local terms energy: -248.521888 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: -136.800 (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: 396 Temperature: 1.100000 Total energy: -906.031325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.031325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.231325 (E_RNA) where: Base-Base interactions energy: -530.583 where: short stacking energy: -223.178 Base-Backbone interact. energy: 1.773 local terms energy: -240.421445 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -51.251 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -56.317 Dist. restrs. and SS energy: -136.800 (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: 396 Temperature: 1.150000 Total energy: -862.944790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.944790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.144790 (E_RNA) where: Base-Base interactions energy: -503.496 where: short stacking energy: -198.611 Base-Backbone interact. energy: -0.245 local terms energy: -222.403957 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: -136.800 (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: 396 Temperature: 1.200000 Total energy: -803.906982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.906982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.706982 (E_RNA) where: Base-Base interactions energy: -458.095 where: short stacking energy: -201.914 Base-Backbone interact. energy: -1.537 local terms energy: -211.074986 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -50.865 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: -133.200 (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: 396 Temperature: 1.250000 Total energy: -761.435431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.435431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.035431 (E_RNA) where: Base-Base interactions energy: -426.556 where: short stacking energy: -167.195 Base-Backbone interact. energy: 2.012 local terms energy: -205.491737 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -54.173 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: -131.400 (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: 396 Temperature: 1.300000 Total energy: -707.566421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.566421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.566421 (E_RNA) where: Base-Base interactions energy: -380.743 where: short stacking energy: -136.959 Base-Backbone interact. energy: -1.037 local terms energy: -190.785787 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -737.175585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.175585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.375585 (E_RNA) where: Base-Base interactions energy: -415.795 where: short stacking energy: -168.736 Base-Backbone interact. energy: 0.007 local terms energy: -193.587729 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -28.334 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: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1044.035037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.035037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.235037 (E_RNA) where: Base-Base interactions energy: -656.528 where: short stacking energy: -243.393 Base-Backbone interact. energy: 0.067 local terms energy: -250.774164 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -56.672 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: -136.800 (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: 397 Temperature: 0.950000 Total energy: -1020.063864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.063864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.863864 (E_RNA) where: Base-Base interactions energy: -590.588 where: short stacking energy: -253.193 Base-Backbone interact. energy: -0.565 local terms energy: -295.711408 where: bonds (distance) C4'-P energy: -56.396 bonds (distance) P-C4' energy: -60.612 flat angles C4'-P-C4' energy: -59.584 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -76.669 Dist. restrs. and SS energy: -133.200 (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: 397 Temperature: 1.000000 Total energy: -975.000109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.000109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.200109 (E_RNA) where: Base-Base interactions energy: -564.468 where: short stacking energy: -228.763 Base-Backbone interact. energy: 0.526 local terms energy: -274.258459 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -57.975 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -70.244 Dist. restrs. and SS energy: -136.800 (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: 397 Temperature: 1.050000 Total energy: -911.407848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.407848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.807848 (E_RNA) where: Base-Base interactions energy: -527.503 where: short stacking energy: -211.661 Base-Backbone interact. energy: -0.497 local terms energy: -253.808352 where: bonds (distance) C4'-P energy: -49.991 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -57.455 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -59.332 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -920.143713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.143713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.943713 (E_RNA) where: Base-Base interactions energy: -532.699 where: short stacking energy: -218.529 Base-Backbone interact. energy: -2.650 local terms energy: -251.594403 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -61.308 Dist. restrs. and SS energy: -133.200 (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: 397 Temperature: 1.150000 Total energy: -853.305431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.305431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.305431 (E_RNA) where: Base-Base interactions energy: -482.906 where: short stacking energy: -194.138 Base-Backbone interact. energy: -0.940 local terms energy: -234.459539 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: -135.000 (S_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: 397 Temperature: 1.200000 Total energy: -828.694003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.694003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.894003 (E_RNA) where: Base-Base interactions energy: -458.495 where: short stacking energy: -191.039 Base-Backbone interact. energy: -0.444 local terms energy: -232.954221 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -40.950 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: -136.800 (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: 397 Temperature: 1.250000 Total energy: -773.870944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.870944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.670944 (E_RNA) where: Base-Base interactions energy: -435.034 where: short stacking energy: -176.860 Base-Backbone interact. energy: -0.995 local terms energy: -204.642754 where: bonds (distance) C4'-P energy: -50.933 bonds (distance) P-C4' energy: -53.395 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: -133.200 (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: 397 Temperature: 1.300000 Total energy: -768.599575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.599575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.199575 (E_RNA) where: Base-Base interactions energy: -431.838 where: short stacking energy: -171.076 Base-Backbone interact. energy: 0.129 local terms energy: -205.490403 where: bonds (distance) C4'-P energy: -50.062 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -727.384844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.384844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.984844 (E_RNA) where: Base-Base interactions energy: -401.769 where: short stacking energy: -152.636 Base-Backbone interact. energy: -1.111 local terms energy: -193.104504 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -45.341 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1049.275011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.275011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.275011 (E_RNA) where: Base-Base interactions energy: -656.887 where: short stacking energy: -262.809 Base-Backbone interact. energy: -1.672 local terms energy: -255.716108 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -53.614 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -66.511 Dist. restrs. and SS energy: -135.000 (S_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: 398 Temperature: 0.950000 Total energy: -1028.356313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.356313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.556313 (E_RNA) where: Base-Base interactions energy: -606.958 where: short stacking energy: -243.237 Base-Backbone interact. energy: -0.643 local terms energy: -283.955216 where: bonds (distance) C4'-P energy: -50.663 bonds (distance) P-C4' energy: -58.882 flat angles C4'-P-C4' energy: -64.593 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -76.429 Dist. restrs. and SS energy: -136.800 (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: 398 Temperature: 1.000000 Total energy: -976.636669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.636669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.636669 (E_RNA) where: Base-Base interactions energy: -559.109 where: short stacking energy: -231.810 Base-Backbone interact. energy: -1.347 local terms energy: -281.180529 where: bonds (distance) C4'-P energy: -55.977 bonds (distance) P-C4' energy: -58.914 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -41.983 tors. eta vs tors. theta energy: -71.253 Dist. restrs. and SS energy: -135.000 (S_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: 398 Temperature: 1.050000 Total energy: -897.948009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.948009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.948009 (E_RNA) where: Base-Base interactions energy: -527.865 where: short stacking energy: -216.920 Base-Backbone interact. energy: -0.197 local terms energy: -234.885886 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -49.339 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -874.775881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.775881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.975881 (E_RNA) where: Base-Base interactions energy: -518.139 where: short stacking energy: -199.687 Base-Backbone interact. energy: -0.352 local terms energy: -219.484817 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -36.573 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -64.539 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -824.107073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.107073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.907073 (E_RNA) where: Base-Base interactions energy: -460.523 where: short stacking energy: -182.995 Base-Backbone interact. energy: -1.825 local terms energy: -228.558708 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -52.466 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: -133.200 (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: 398 Temperature: 1.200000 Total energy: -799.669639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.669639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.869639 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -169.623 Base-Backbone interact. energy: -2.156 local terms energy: -223.976149 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: -136.800 (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: 398 Temperature: 1.250000 Total energy: -788.507817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.507817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.507817 (E_RNA) where: Base-Base interactions energy: -451.063 where: short stacking energy: -181.889 Base-Backbone interact. energy: 3.822 local terms energy: -206.266554 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -778.377688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.377688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.977688 (E_RNA) where: Base-Base interactions energy: -442.088 where: short stacking energy: -184.554 Base-Backbone interact. energy: 0.282 local terms energy: -205.171392 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -38.323 flat angles C4'-P-C4' energy: -57.321 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -716.235093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.235093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.435093 (E_RNA) where: Base-Base interactions energy: -385.757 where: short stacking energy: -141.821 Base-Backbone interact. energy: -1.869 local terms energy: -191.809736 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1057.361634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.361634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.161634 (E_RNA) where: Base-Base interactions energy: -648.634 where: short stacking energy: -251.287 Base-Backbone interact. energy: -0.359 local terms energy: -275.168156 where: bonds (distance) C4'-P energy: -52.771 bonds (distance) P-C4' energy: -53.056 flat angles C4'-P-C4' energy: -63.812 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -71.329 Dist. restrs. and SS energy: -133.200 (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: 399 Temperature: 0.950000 Total energy: -1015.630714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.630714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.430714 (E_RNA) where: Base-Base interactions energy: -600.601 where: short stacking energy: -246.833 Base-Backbone interact. energy: -2.216 local terms energy: -279.612948 where: bonds (distance) C4'-P energy: -57.262 bonds (distance) P-C4' energy: -50.690 flat angles C4'-P-C4' energy: -58.012 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -78.609 Dist. restrs. and SS energy: -133.200 (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: 399 Temperature: 1.000000 Total energy: -957.553503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.553503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.553503 (E_RNA) where: Base-Base interactions energy: -559.830 where: short stacking energy: -224.096 Base-Backbone interact. energy: 2.495 local terms energy: -265.218551 where: bonds (distance) C4'-P energy: -52.210 bonds (distance) P-C4' energy: -52.884 flat angles C4'-P-C4' energy: -63.073 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -62.712 Dist. restrs. and SS energy: -135.000 (S_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: 399 Temperature: 1.050000 Total energy: -933.339622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.339622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.539622 (E_RNA) where: Base-Base interactions energy: -542.510 where: short stacking energy: -207.317 Base-Backbone interact. energy: 0.885 local terms energy: -254.914685 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -55.586 Dist. restrs. and SS energy: -136.800 (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: 399 Temperature: 1.100000 Total energy: -879.207949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.207949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.407949 (E_RNA) where: Base-Base interactions energy: -516.335 where: short stacking energy: -206.781 Base-Backbone interact. energy: 0.863 local terms energy: -226.936102 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -49.559 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -836.365474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.365474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.365474 (E_RNA) where: Base-Base interactions energy: -482.248 where: short stacking energy: -185.071 Base-Backbone interact. energy: -1.940 local terms energy: -217.178224 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -829.865858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.865858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.065858 (E_RNA) where: Base-Base interactions energy: -474.281 where: short stacking energy: -163.990 Base-Backbone interact. energy: 0.116 local terms energy: -218.901475 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -55.624 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: -136.800 (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: 399 Temperature: 1.250000 Total energy: -765.611523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.611523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.411523 (E_RNA) where: Base-Base interactions energy: -430.480 where: short stacking energy: -177.287 Base-Backbone interact. energy: -0.337 local terms energy: -201.594899 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -799.961889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.961889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.561889 (E_RNA) where: Base-Base interactions energy: -447.727 where: short stacking energy: -165.109 Base-Backbone interact. energy: 1.488 local terms energy: -222.323351 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -745.927645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.927645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.927645 (E_RNA) where: Base-Base interactions energy: -428.600 where: short stacking energy: -165.301 Base-Backbone interact. energy: 0.957 local terms energy: -183.285080 where: bonds (distance) C4'-P energy: -49.106 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1069.002361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.002361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.202361 (E_RNA) where: Base-Base interactions energy: -652.649 where: short stacking energy: -261.441 Base-Backbone interact. energy: -1.365 local terms energy: -278.187909 where: bonds (distance) C4'-P energy: -62.165 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -59.328 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -63.885 Dist. restrs. and SS energy: -136.800 (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: 400 Temperature: 0.950000 Total energy: -1017.622157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.622157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.622157 (E_RNA) where: Base-Base interactions energy: -594.908 where: short stacking energy: -246.369 Base-Backbone interact. energy: 0.151 local terms energy: -287.865421 where: bonds (distance) C4'-P energy: -49.860 bonds (distance) P-C4' energy: -57.342 flat angles C4'-P-C4' energy: -59.672 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -79.381 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -940.031535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.031535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.831535 (E_RNA) where: Base-Base interactions energy: -558.617 where: short stacking energy: -230.228 Base-Backbone interact. energy: -0.222 local terms energy: -247.993282 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -60.027 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -54.272 Dist. restrs. and SS energy: -133.200 (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: 400 Temperature: 1.050000 Total energy: -931.232137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.232137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.232137 (E_RNA) where: Base-Base interactions energy: -544.360 where: short stacking energy: -226.794 Base-Backbone interact. energy: 1.634 local terms energy: -253.505434 where: bonds (distance) C4'-P energy: -53.119 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -63.903 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -885.905439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.905439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.705439 (E_RNA) where: Base-Base interactions energy: -503.806 where: short stacking energy: -207.788 Base-Backbone interact. energy: 0.307 local terms energy: -249.206706 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -52.580 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -61.059 Dist. restrs. and SS energy: -133.200 (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: 400 Temperature: 1.150000 Total energy: -820.716132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.716132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.916132 (E_RNA) where: Base-Base interactions energy: -461.065 where: short stacking energy: -164.709 Base-Backbone interact. energy: -2.029 local terms energy: -220.822746 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -59.221 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: -136.800 (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: 400 Temperature: 1.200000 Total energy: -849.363945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.363945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.563945 (E_RNA) where: Base-Base interactions energy: -484.252 where: short stacking energy: -194.763 Base-Backbone interact. energy: -0.785 local terms energy: -227.527211 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: -136.800 (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: 400 Temperature: 1.250000 Total energy: -778.537125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.537125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.537125 (E_RNA) where: Base-Base interactions energy: -438.461 where: short stacking energy: -165.619 Base-Backbone interact. energy: -2.004 local terms energy: -203.072731 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: -135.000 (S_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: 400 Temperature: 1.300000 Total energy: -758.692468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.692468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.492468 (E_RNA) where: Base-Base interactions energy: -427.408 where: short stacking energy: -164.859 Base-Backbone interact. energy: -1.821 local terms energy: -196.263667 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -727.637770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.637770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.237770 (E_RNA) where: Base-Base interactions energy: -400.824 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.380 local terms energy: -195.034194 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1062.599507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.599507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.399507 (E_RNA) where: Base-Base interactions energy: -658.152 where: short stacking energy: -248.712 Base-Backbone interact. energy: -2.781 local terms energy: -268.466864 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -65.473 Dist. restrs. and SS energy: -133.200 (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: 401 Temperature: 0.950000 Total energy: -1045.390286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.390286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.590286 (E_RNA) where: Base-Base interactions energy: -630.087 where: short stacking energy: -262.630 Base-Backbone interact. energy: -0.432 local terms energy: -278.071314 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -56.376 flat angles C4'-P-C4' energy: -58.328 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -74.552 Dist. restrs. and SS energy: -136.800 (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: 401 Temperature: 1.000000 Total energy: -927.051852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.051852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.251852 (E_RNA) where: Base-Base interactions energy: -535.654 where: short stacking energy: -212.098 Base-Backbone interact. energy: 0.193 local terms energy: -254.790827 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -57.670 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -59.020 Dist. restrs. and SS energy: -136.800 (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: 401 Temperature: 1.050000 Total energy: -882.410076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.410076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.610076 (E_RNA) where: Base-Base interactions energy: -492.563 where: short stacking energy: -203.477 Base-Backbone interact. energy: -1.078 local terms energy: -251.969316 where: bonds (distance) C4'-P energy: -56.719 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -37.567 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: -136.800 (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: 401 Temperature: 1.100000 Total energy: -929.375464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.375464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.175464 (E_RNA) where: Base-Base interactions energy: -546.625 where: short stacking energy: -231.857 Base-Backbone interact. energy: -0.084 local terms energy: -249.465738 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -43.260 tors. eta vs tors. theta energy: -66.628 Dist. restrs. and SS energy: -133.200 (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: 401 Temperature: 1.150000 Total energy: -835.784956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.784956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.784956 (E_RNA) where: Base-Base interactions energy: -479.037 where: short stacking energy: -177.014 Base-Backbone interact. energy: 0.153 local terms energy: -221.900738 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -55.460 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -36.710 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: -135.000 (S_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: 401 Temperature: 1.200000 Total energy: -802.996547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.996547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.596547 (E_RNA) where: Base-Base interactions energy: -461.024 where: short stacking energy: -171.288 Base-Backbone interact. energy: -0.935 local terms energy: -209.637409 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: -131.400 (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: 401 Temperature: 1.250000 Total energy: -806.962087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.962087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.962087 (E_RNA) where: Base-Base interactions energy: -458.544 where: short stacking energy: -178.547 Base-Backbone interact. energy: -1.391 local terms energy: -212.027613 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -48.944 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -736.990566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.990566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.190566 (E_RNA) where: Base-Base interactions energy: -415.086 where: short stacking energy: -142.740 Base-Backbone interact. energy: -1.296 local terms energy: -183.808610 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: -136.800 (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: 401 Temperature: 1.350000 Total energy: -709.602718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.602718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.802718 (E_RNA) where: Base-Base interactions energy: -404.005 where: short stacking energy: -159.919 Base-Backbone interact. energy: 2.843 local terms energy: -171.640704 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -52.574 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1056.454916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.454916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.454916 (E_RNA) where: Base-Base interactions energy: -648.678 where: short stacking energy: -247.354 Base-Backbone interact. energy: -3.329 local terms energy: -269.448169 where: bonds (distance) C4'-P energy: -61.947 bonds (distance) P-C4' energy: -58.145 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -66.901 Dist. restrs. and SS energy: -135.000 (S_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: 402 Temperature: 0.950000 Total energy: -1008.142785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.142785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.142785 (E_RNA) where: Base-Base interactions energy: -613.043 where: short stacking energy: -248.021 Base-Backbone interact. energy: -1.112 local terms energy: -258.987964 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -57.861 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -67.652 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -943.379200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.379200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.579200 (E_RNA) where: Base-Base interactions energy: -553.196 where: short stacking energy: -234.571 Base-Backbone interact. energy: -0.367 local terms energy: -253.016835 where: bonds (distance) C4'-P energy: -50.273 bonds (distance) P-C4' energy: -62.440 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: -136.800 (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: 402 Temperature: 1.050000 Total energy: -892.943484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.943484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.943484 (E_RNA) where: Base-Base interactions energy: -547.077 where: short stacking energy: -207.303 Base-Backbone interact. energy: 2.311 local terms energy: -213.176867 where: bonds (distance) C4'-P energy: -49.590 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -932.190987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.190987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.190987 (E_RNA) where: Base-Base interactions energy: -550.607 where: short stacking energy: -227.408 Base-Backbone interact. energy: 0.052 local terms energy: -246.636357 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -70.568 Dist. restrs. and SS energy: -135.000 (S_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: 402 Temperature: 1.150000 Total energy: -874.730638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.730638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.930638 (E_RNA) where: Base-Base interactions energy: -516.947 where: short stacking energy: -184.893 Base-Backbone interact. energy: 2.516 local terms energy: -223.499831 where: bonds (distance) C4'-P energy: -53.276 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: -136.800 (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: 402 Temperature: 1.200000 Total energy: -810.890138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.890138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.090138 (E_RNA) where: Base-Base interactions energy: -468.632 where: short stacking energy: -187.109 Base-Backbone interact. energy: 0.385 local terms energy: -205.843581 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: -136.800 (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: 402 Temperature: 1.250000 Total energy: -782.302495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.302495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.102495 (E_RNA) where: Base-Base interactions energy: -440.021 where: short stacking energy: -187.369 Base-Backbone interact. energy: -2.210 local terms energy: -206.870829 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: -133.200 (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: 402 Temperature: 1.300000 Total energy: -756.855684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.855684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.455684 (E_RNA) where: Base-Base interactions energy: -418.648 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.659 local terms energy: -206.148079 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -744.688281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.688281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.288281 (E_RNA) where: Base-Base interactions energy: -430.824 where: short stacking energy: -159.553 Base-Backbone interact. energy: -0.145 local terms energy: -182.319442 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1045.673127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.673127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.873127 (E_RNA) where: Base-Base interactions energy: -639.797 where: short stacking energy: -243.906 Base-Backbone interact. energy: -0.792 local terms energy: -268.284484 where: bonds (distance) C4'-P energy: -54.252 bonds (distance) P-C4' energy: -56.954 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -66.276 Dist. restrs. and SS energy: -136.800 (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: 403 Temperature: 0.950000 Total energy: -1022.149251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.149251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.349251 (E_RNA) where: Base-Base interactions energy: -613.539 where: short stacking energy: -257.552 Base-Backbone interact. energy: -0.277 local terms energy: -271.532856 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -47.832 tors. eta vs tors. theta energy: -69.536 Dist. restrs. and SS energy: -136.800 (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: 403 Temperature: 1.000000 Total energy: -967.911995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.911995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.911995 (E_RNA) where: Base-Base interactions energy: -581.926 where: short stacking energy: -243.122 Base-Backbone interact. energy: -1.041 local terms energy: -249.945338 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -60.589 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -957.472340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.472340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.472340 (E_RNA) where: Base-Base interactions energy: -555.498 where: short stacking energy: -231.492 Base-Backbone interact. energy: 2.246 local terms energy: -269.220273 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -51.540 flat angles C4'-P-C4' energy: -53.327 flat angles P-C4'-P energy: -37.816 tors. eta vs tors. theta energy: -76.350 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -913.531634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.531634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.731634 (E_RNA) where: Base-Base interactions energy: -544.996 where: short stacking energy: -228.467 Base-Backbone interact. energy: -0.712 local terms energy: -231.022930 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -58.476 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: -136.800 (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: 403 Temperature: 1.150000 Total energy: -882.720228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.720228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.720228 (E_RNA) where: Base-Base interactions energy: -520.263 where: short stacking energy: -214.263 Base-Backbone interact. energy: -1.956 local terms energy: -225.501574 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -56.768 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -813.869007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.869007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.069007 (E_RNA) where: Base-Base interactions energy: -462.010 where: short stacking energy: -190.795 Base-Backbone interact. energy: -1.066 local terms energy: -222.992381 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -58.592 Dist. restrs. and SS energy: -127.800 (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: 403 Temperature: 1.250000 Total energy: -747.651626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.651626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.651626 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -183.335 Base-Backbone interact. energy: -0.550 local terms energy: -182.966862 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: -135.000 (S_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: 403 Temperature: 1.300000 Total energy: -768.598679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.598679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.598679 (E_RNA) where: Base-Base interactions energy: -429.721 where: short stacking energy: -187.579 Base-Backbone interact. energy: -0.932 local terms energy: -202.944838 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: -135.000 (S_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: 403 Temperature: 1.350000 Total energy: -740.230719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.230719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.430719 (E_RNA) where: Base-Base interactions energy: -403.744 where: short stacking energy: -153.608 Base-Backbone interact. energy: 0.326 local terms energy: -200.012589 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1052.830664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.830664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.030664 (E_RNA) where: Base-Base interactions energy: -672.214 where: short stacking energy: -244.679 Base-Backbone interact. energy: 0.470 local terms energy: -244.286392 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -58.213 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -61.394 Dist. restrs. and SS energy: -136.800 (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: 404 Temperature: 0.950000 Total energy: -1039.053741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.053741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.453741 (E_RNA) where: Base-Base interactions energy: -625.346 where: short stacking energy: -244.941 Base-Backbone interact. energy: -0.452 local terms energy: -283.655638 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -60.910 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -75.174 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -976.931956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.931956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.931956 (E_RNA) where: Base-Base interactions energy: -575.990 where: short stacking energy: -225.616 Base-Backbone interact. energy: 2.930 local terms energy: -268.871461 where: bonds (distance) C4'-P energy: -62.306 bonds (distance) P-C4' energy: -51.916 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -61.602 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -933.335051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.335051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.335051 (E_RNA) where: Base-Base interactions energy: -550.154 where: short stacking energy: -230.945 Base-Backbone interact. energy: -2.785 local terms energy: -245.395953 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -66.654 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -864.602548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.602548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.202548 (E_RNA) where: Base-Base interactions energy: -485.436 where: short stacking energy: -207.389 Base-Backbone interact. energy: -1.180 local terms energy: -246.585748 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -62.064 Dist. restrs. and SS energy: -131.400 (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: 404 Temperature: 1.150000 Total energy: -873.748148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.748148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.948148 (E_RNA) where: Base-Base interactions energy: -501.353 where: short stacking energy: -205.171 Base-Backbone interact. energy: 0.005 local terms energy: -235.599618 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -51.462 flat angles C4'-P-C4' energy: -55.562 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -56.063 Dist. restrs. and SS energy: -136.800 (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: 404 Temperature: 1.200000 Total energy: -819.351185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.351185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.351185 (E_RNA) where: Base-Base interactions energy: -473.890 where: short stacking energy: -187.902 Base-Backbone interact. energy: -1.480 local terms energy: -208.980706 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -777.062198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.062198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.862198 (E_RNA) where: Base-Base interactions energy: -451.756 where: short stacking energy: -159.632 Base-Backbone interact. energy: 0.741 local terms energy: -192.847209 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -739.566945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.566945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.966945 (E_RNA) where: Base-Base interactions energy: -416.278 where: short stacking energy: -162.827 Base-Backbone interact. energy: -2.243 local terms energy: -191.446170 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -33.861 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: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -739.874650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.874650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.474650 (E_RNA) where: Base-Base interactions energy: -410.031 where: short stacking energy: -153.731 Base-Backbone interact. energy: -1.387 local terms energy: -197.056659 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -29.623 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1046.211873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.211873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.211873 (E_RNA) where: Base-Base interactions energy: -639.041 where: short stacking energy: -231.539 Base-Backbone interact. energy: -2.585 local terms energy: -269.585452 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -64.232 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -59.036 Dist. restrs. and SS energy: -135.000 (S_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: 405 Temperature: 0.950000 Total energy: -1015.157347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.157347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.357347 (E_RNA) where: Base-Base interactions energy: -590.469 where: short stacking energy: -253.384 Base-Backbone interact. energy: -1.065 local terms energy: -286.823418 where: bonds (distance) C4'-P energy: -61.101 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -56.634 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -77.916 Dist. restrs. and SS energy: -136.800 (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: 405 Temperature: 1.000000 Total energy: -971.325721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.325721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.525721 (E_RNA) where: Base-Base interactions energy: -585.939 where: short stacking energy: -243.279 Base-Backbone interact. energy: 2.859 local terms energy: -251.446081 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -67.288 Dist. restrs. and SS energy: -136.800 (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: 405 Temperature: 1.050000 Total energy: -926.232663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.232663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.032663 (E_RNA) where: Base-Base interactions energy: -538.074 where: short stacking energy: -222.573 Base-Backbone interact. energy: -1.708 local terms energy: -253.251135 where: bonds (distance) C4'-P energy: -58.801 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -57.232 Dist. restrs. and SS energy: -133.200 (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: 405 Temperature: 1.100000 Total energy: -874.034679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.034679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.834679 (E_RNA) where: Base-Base interactions energy: -498.718 where: short stacking energy: -209.156 Base-Backbone interact. energy: -0.975 local terms energy: -241.141790 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -49.809 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -57.663 Dist. restrs. and SS energy: -133.200 (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: 405 Temperature: 1.150000 Total energy: -850.488154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.488154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.088154 (E_RNA) where: Base-Base interactions energy: -486.873 where: short stacking energy: -207.132 Base-Backbone interact. energy: -0.942 local terms energy: -231.273416 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -55.544 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: -131.400 (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: 405 Temperature: 1.200000 Total energy: -806.928764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.928764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.128764 (E_RNA) where: Base-Base interactions energy: -475.833 where: short stacking energy: -182.234 Base-Backbone interact. energy: 0.401 local terms energy: -194.696780 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: -136.800 (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: 405 Temperature: 1.250000 Total energy: -759.371362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.371362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.971362 (E_RNA) where: Base-Base interactions energy: -441.084 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.462 local terms energy: -186.425362 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: -131.400 (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: 405 Temperature: 1.300000 Total energy: -724.129917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.129917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.929917 (E_RNA) where: Base-Base interactions energy: -395.520 where: short stacking energy: -154.660 Base-Backbone interact. energy: 1.398 local terms energy: -196.807974 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -56.136 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -30.044 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -742.015580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.015580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.615580 (E_RNA) where: Base-Base interactions energy: -416.470 where: short stacking energy: -159.047 Base-Backbone interact. energy: 1.448 local terms energy: -195.593753 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: -131.400 (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: 406 Temperature: 0.900000 Total energy: -1052.260657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.260657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.260657 (E_RNA) where: Base-Base interactions energy: -630.045 where: short stacking energy: -258.463 Base-Backbone interact. energy: -0.242 local terms energy: -286.973749 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -63.689 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -83.594 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -1014.450799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.450799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.250799 (E_RNA) where: Base-Base interactions energy: -636.509 where: short stacking energy: -230.180 Base-Backbone interact. energy: -0.373 local terms energy: -244.368794 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: -133.200 (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: 406 Temperature: 1.000000 Total energy: -947.917872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.917872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.517872 (E_RNA) where: Base-Base interactions energy: -539.900 where: short stacking energy: -237.444 Base-Backbone interact. energy: -1.966 local terms energy: -274.651232 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -60.531 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -66.976 Dist. restrs. and SS energy: -131.400 (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: 406 Temperature: 1.050000 Total energy: -916.311253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.311253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.511253 (E_RNA) where: Base-Base interactions energy: -533.995 where: short stacking energy: -219.669 Base-Backbone interact. energy: 0.640 local terms energy: -246.155941 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -57.360 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -43.236 tors. eta vs tors. theta energy: -53.014 Dist. restrs. and SS energy: -136.800 (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: 406 Temperature: 1.100000 Total energy: -898.737615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.737615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.937615 (E_RNA) where: Base-Base interactions energy: -500.382 where: short stacking energy: -219.733 Base-Backbone interact. energy: -2.269 local terms energy: -259.286421 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -53.716 flat angles P-C4'-P energy: -35.403 tors. eta vs tors. theta energy: -66.393 Dist. restrs. and SS energy: -136.800 (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: -842.665950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.665950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.465950 (E_RNA) where: Base-Base interactions energy: -483.125 where: short stacking energy: -195.166 Base-Backbone interact. energy: -0.587 local terms energy: -225.754004 where: bonds (distance) C4'-P energy: -54.394 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: -133.200 (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: 406 Temperature: 1.200000 Total energy: -804.500249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.500249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.700249 (E_RNA) where: Base-Base interactions energy: -458.061 where: short stacking energy: -177.585 Base-Backbone interact. energy: 6.947 local terms energy: -216.586590 where: bonds (distance) C4'-P energy: -49.607 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: -136.800 (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: 406 Temperature: 1.250000 Total energy: -774.186202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.186202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.386202 (E_RNA) where: Base-Base interactions energy: -440.408 where: short stacking energy: -160.573 Base-Backbone interact. energy: 0.129 local terms energy: -197.106875 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -753.468923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.468923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.468923 (E_RNA) where: Base-Base interactions energy: -420.008 where: short stacking energy: -155.349 Base-Backbone interact. energy: 0.122 local terms energy: -198.583288 where: bonds (distance) C4'-P energy: -51.183 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -727.635762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.635762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.435762 (E_RNA) where: Base-Base interactions energy: -395.096 where: short stacking energy: -158.895 Base-Backbone interact. energy: -1.070 local terms energy: -198.269638 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: -133.200 (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: 407 Temperature: 0.900000 Total energy: -1051.055332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.055332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.055332 (E_RNA) where: Base-Base interactions energy: -627.295 where: short stacking energy: -259.720 Base-Backbone interact. energy: -0.246 local terms energy: -288.514960 where: bonds (distance) C4'-P energy: -49.524 bonds (distance) P-C4' energy: -54.564 flat angles C4'-P-C4' energy: -62.562 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -79.236 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -998.209051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.209051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.009051 (E_RNA) where: Base-Base interactions energy: -602.378 where: short stacking energy: -246.179 Base-Backbone interact. energy: -0.169 local terms energy: -262.462389 where: bonds (distance) C4'-P energy: -57.373 bonds (distance) P-C4' energy: -53.919 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: -133.200 (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: 407 Temperature: 1.000000 Total energy: -945.513925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.513925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.513925 (E_RNA) where: Base-Base interactions energy: -540.628 where: short stacking energy: -217.513 Base-Backbone interact. energy: -0.079 local terms energy: -269.807563 where: bonds (distance) C4'-P energy: -53.142 bonds (distance) P-C4' energy: -62.004 flat angles C4'-P-C4' energy: -62.795 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -57.478 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -928.886590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.886590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.886590 (E_RNA) where: Base-Base interactions energy: -551.800 where: short stacking energy: -212.397 Base-Backbone interact. energy: -2.520 local terms energy: -239.566632 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -48.283 flat angles C4'-P-C4' energy: -53.210 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -55.376 Dist. restrs. and SS energy: -135.000 (S_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: 407 Temperature: 1.100000 Total energy: -879.259610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.259610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.259610 (E_RNA) where: Base-Base interactions energy: -515.106 where: short stacking energy: -214.689 Base-Backbone interact. energy: -0.957 local terms energy: -228.196363 where: bonds (distance) C4'-P energy: -53.603 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -820.643815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.643815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.843815 (E_RNA) where: Base-Base interactions energy: -472.335 where: short stacking energy: -196.471 Base-Backbone interact. energy: 1.696 local terms energy: -213.205710 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -52.250 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: -136.800 (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: 407 Temperature: 1.200000 Total energy: -776.988233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.988233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.988233 (E_RNA) where: Base-Base interactions energy: -429.200 where: short stacking energy: -164.083 Base-Backbone interact. energy: -1.203 local terms energy: -211.584949 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -56.081 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -779.067943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.067943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.067943 (E_RNA) where: Base-Base interactions energy: -431.217 where: short stacking energy: -187.459 Base-Backbone interact. energy: -0.817 local terms energy: -212.033933 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: -135.000 (S_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: 407 Temperature: 1.300000 Total energy: -771.224140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.224140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.624140 (E_RNA) where: Base-Base interactions energy: -434.321 where: short stacking energy: -179.591 Base-Backbone interact. energy: -1.019 local terms energy: -206.284009 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -55.176 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -721.518932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.518932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.518932 (E_RNA) where: Base-Base interactions energy: -389.156 where: short stacking energy: -136.755 Base-Backbone interact. energy: -1.243 local terms energy: -196.120057 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: -135.000 (S_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: 408 Temperature: 0.900000 Total energy: -1059.401543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.401543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.401543 (E_RNA) where: Base-Base interactions energy: -633.875 where: short stacking energy: -265.776 Base-Backbone interact. energy: -0.300 local terms energy: -290.226912 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -63.683 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -80.594 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1002.482783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.482783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.482783 (E_RNA) where: Base-Base interactions energy: -602.628 where: short stacking energy: -231.894 Base-Backbone interact. energy: -0.065 local terms energy: -264.789099 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -36.725 tors. eta vs tors. theta energy: -66.298 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -974.756170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.756170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.356170 (E_RNA) where: Base-Base interactions energy: -577.309 where: short stacking energy: -237.918 Base-Backbone interact. energy: 0.699 local terms energy: -266.746355 where: bonds (distance) C4'-P energy: -51.314 bonds (distance) P-C4' energy: -52.893 flat angles C4'-P-C4' energy: -62.395 flat angles P-C4'-P energy: -37.651 tors. eta vs tors. theta energy: -62.494 Dist. restrs. and SS energy: -131.400 (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: 408 Temperature: 1.050000 Total energy: -935.314317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.314317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.314317 (E_RNA) where: Base-Base interactions energy: -551.976 where: short stacking energy: -241.912 Base-Backbone interact. energy: -1.602 local terms energy: -246.736965 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -61.126 Dist. restrs. and SS energy: -135.000 (S_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: 408 Temperature: 1.100000 Total energy: -872.636263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.636263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.836263 (E_RNA) where: Base-Base interactions energy: -494.105 where: short stacking energy: -204.133 Base-Backbone interact. energy: -1.115 local terms energy: -240.616239 where: bonds (distance) C4'-P energy: -49.002 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -56.610 Dist. restrs. and SS energy: -136.800 (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: 408 Temperature: 1.150000 Total energy: -855.752666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.752666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.552666 (E_RNA) where: Base-Base interactions energy: -493.961 where: short stacking energy: -193.089 Base-Backbone interact. energy: 1.398 local terms energy: -229.989885 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -42.466 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: -133.200 (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: 408 Temperature: 1.200000 Total energy: -817.505114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.505114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.305114 (E_RNA) where: Base-Base interactions energy: -459.975 where: short stacking energy: -187.757 Base-Backbone interact. energy: 1.603 local terms energy: -225.933411 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -58.211 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: -133.200 (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: 408 Temperature: 1.250000 Total energy: -784.107710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.107710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.107710 (E_RNA) where: Base-Base interactions energy: -439.784 where: short stacking energy: -186.588 Base-Backbone interact. energy: -1.156 local terms energy: -208.167793 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -45.274 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -778.733722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.733722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.333722 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.974 local terms energy: -221.937128 where: bonds (distance) C4'-P energy: -49.951 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -749.697509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.697509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.697509 (E_RNA) where: Base-Base interactions energy: -413.107 where: short stacking energy: -149.393 Base-Backbone interact. energy: -1.620 local terms energy: -199.970209 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -32.183 Dist. restrs. and SS energy: -135.000 (S_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: 409 Temperature: 0.900000 Total energy: -1053.388766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.388766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.588766 (E_RNA) where: Base-Base interactions energy: -632.136 where: short stacking energy: -257.251 Base-Backbone interact. energy: 0.776 local terms energy: -285.228476 where: bonds (distance) C4'-P energy: -59.233 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -56.064 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -81.453 Dist. restrs. and SS energy: -136.800 (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: 409 Temperature: 0.950000 Total energy: -1015.144634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.144634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.344634 (E_RNA) where: Base-Base interactions energy: -643.291 where: short stacking energy: -246.683 Base-Backbone interact. energy: -0.530 local terms energy: -234.523218 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -59.723 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: -136.800 (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: 409 Temperature: 1.000000 Total energy: -1006.708018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.708018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.908018 (E_RNA) where: Base-Base interactions energy: -607.704 where: short stacking energy: -245.440 Base-Backbone interact. energy: -0.860 local terms energy: -261.344489 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: -136.800 (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: -931.403313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.403313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.603313 (E_RNA) where: Base-Base interactions energy: -550.905 where: short stacking energy: -224.396 Base-Backbone interact. energy: 2.215 local terms energy: -245.913350 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -54.697 Dist. restrs. and SS energy: -136.800 (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: 409 Temperature: 1.100000 Total energy: -900.412269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.412269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.412269 (E_RNA) where: Base-Base interactions energy: -524.692 where: short stacking energy: -206.803 Base-Backbone interact. energy: -1.682 local terms energy: -239.038150 where: bonds (distance) C4'-P energy: -53.479 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -855.165183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.165183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.165183 (E_RNA) where: Base-Base interactions energy: -511.580 where: short stacking energy: -206.921 Base-Backbone interact. energy: -0.266 local terms energy: -208.319329 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -766.177213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.177213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.577213 (E_RNA) where: Base-Base interactions energy: -420.983 where: short stacking energy: -162.246 Base-Backbone interact. energy: -1.278 local terms energy: -214.316535 where: bonds (distance) C4'-P energy: -48.766 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. 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: -752.059551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.059551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.859551 (E_RNA) where: Base-Base interactions energy: -412.274 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.887 local terms energy: -205.698617 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: -133.200 (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: 409 Temperature: 1.300000 Total energy: -772.519195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.519195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.119195 (E_RNA) where: Base-Base interactions energy: -439.268 where: short stacking energy: -165.335 Base-Backbone interact. energy: -1.319 local terms energy: -200.532253 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -49.210 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -726.679129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.679129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.679129 (E_RNA) where: Base-Base interactions energy: -380.643 where: short stacking energy: -144.234 Base-Backbone interact. energy: 3.838 local terms energy: -214.874059 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: -135.000 (S_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: 410 Temperature: 0.900000 Total energy: -1058.823753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.823753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.823753 (E_RNA) where: Base-Base interactions energy: -646.944 where: short stacking energy: -271.730 Base-Backbone interact. energy: -0.336 local terms energy: -276.544233 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -62.276 flat angles P-C4'-P energy: -40.152 tors. eta vs tors. theta energy: -79.970 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -1028.066016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.066016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.266016 (E_RNA) where: Base-Base interactions energy: -629.556 where: short stacking energy: -242.746 Base-Backbone interact. energy: 2.350 local terms energy: -264.060677 where: bonds (distance) C4'-P energy: -55.664 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -65.968 Dist. restrs. and SS energy: -136.800 (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: 410 Temperature: 1.000000 Total energy: -970.826033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.826033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.626033 (E_RNA) where: Base-Base interactions energy: -585.673 where: short stacking energy: -244.065 Base-Backbone interact. energy: 0.078 local terms energy: -252.031073 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -49.343 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -65.594 Dist. restrs. and SS energy: -133.200 (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: 410 Temperature: 1.050000 Total energy: -915.807910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.807910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.807910 (E_RNA) where: Base-Base interactions energy: -530.221 where: short stacking energy: -223.052 Base-Backbone interact. energy: 0.192 local terms energy: -250.779587 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -50.850 flat angles C4'-P-C4' energy: -57.090 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -55.854 Dist. restrs. and SS energy: -135.000 (S_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: 410 Temperature: 1.100000 Total energy: -893.164234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.164234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.764234 (E_RNA) where: Base-Base interactions energy: -507.624 where: short stacking energy: -210.604 Base-Backbone interact. energy: -1.457 local terms energy: -252.683762 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -56.862 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -67.320 Dist. restrs. and SS energy: -131.400 (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: 410 Temperature: 1.150000 Total energy: -828.385377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.385377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.185377 (E_RNA) where: Base-Base interactions energy: -472.039 where: short stacking energy: -183.535 Base-Backbone interact. energy: -1.426 local terms energy: -221.720327 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: -133.200 (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: 410 Temperature: 1.200000 Total energy: -796.644814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.644814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.244814 (E_RNA) where: Base-Base interactions energy: -444.790 where: short stacking energy: -188.828 Base-Backbone interact. energy: 0.815 local terms energy: -221.269385 where: bonds (distance) C4'-P energy: -49.310 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: -131.400 (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: -754.815684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.815684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.015684 (E_RNA) where: Base-Base interactions energy: -405.926 where: short stacking energy: -160.917 Base-Backbone interact. energy: 1.864 local terms energy: -213.953249 where: bonds (distance) C4'-P energy: -56.515 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -812.202134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.202134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.002134 (E_RNA) where: Base-Base interactions energy: -443.625 where: short stacking energy: -160.204 Base-Backbone interact. energy: -1.283 local terms energy: -234.094579 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -54.816 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -731.891081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.891081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.891081 (E_RNA) where: Base-Base interactions energy: -414.913 where: short stacking energy: -159.404 Base-Backbone interact. energy: 1.693 local terms energy: -192.671876 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: -126.000 (S_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: 411 Temperature: 0.900000 Total energy: -1056.599561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.599561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.199561 (E_RNA) where: Base-Base interactions energy: -642.940 where: short stacking energy: -256.959 Base-Backbone interact. energy: -1.278 local terms energy: -280.981615 where: bonds (distance) C4'-P energy: -57.621 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -55.626 flat angles P-C4'-P energy: -46.541 tors. eta vs tors. theta energy: -66.920 Dist. restrs. and SS energy: -131.400 (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: 411 Temperature: 0.950000 Total energy: -996.838732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.838732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.838732 (E_RNA) where: Base-Base interactions energy: -603.436 where: short stacking energy: -224.495 Base-Backbone interact. energy: -1.356 local terms energy: -257.046739 where: bonds (distance) C4'-P energy: -57.887 bonds (distance) P-C4' energy: -53.419 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -59.654 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -960.438705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.438705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.638705 (E_RNA) where: Base-Base interactions energy: -569.582 where: short stacking energy: -222.741 Base-Backbone interact. energy: 0.453 local terms energy: -254.508874 where: bonds (distance) C4'-P energy: -55.315 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -56.140 Dist. restrs. and SS energy: -136.800 (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: 411 Temperature: 1.050000 Total energy: -927.589642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.589642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.589642 (E_RNA) where: Base-Base interactions energy: -544.096 where: short stacking energy: -219.903 Base-Backbone interact. energy: -0.415 local terms energy: -248.078607 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -52.305 flat angles C4'-P-C4' energy: -55.917 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: -135.000 (S_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: 411 Temperature: 1.100000 Total energy: -862.170634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.170634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.170634 (E_RNA) where: Base-Base interactions energy: -499.528 where: short stacking energy: -211.789 Base-Backbone interact. energy: 0.866 local terms energy: -228.508774 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -57.015 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -856.080577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.080577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.080577 (E_RNA) where: Base-Base interactions energy: -503.896 where: short stacking energy: -194.601 Base-Backbone interact. energy: -0.608 local terms energy: -216.576545 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -787.113041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.113041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.913041 (E_RNA) where: Base-Base interactions energy: -438.230 where: short stacking energy: -181.836 Base-Backbone interact. energy: -1.047 local terms energy: -214.635320 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -47.805 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -803.552281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.552281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.552281 (E_RNA) where: Base-Base interactions energy: -462.526 where: short stacking energy: -180.577 Base-Backbone interact. energy: 0.228 local terms energy: -206.254301 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -764.911293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.911293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.911293 (E_RNA) where: Base-Base interactions energy: -424.532 where: short stacking energy: -164.177 Base-Backbone interact. energy: 0.934 local terms energy: -206.312841 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: -135.000 (S_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: 411 Temperature: 1.350000 Total energy: -708.932116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.932116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.732116 (E_RNA) where: Base-Base interactions energy: -365.489 where: short stacking energy: -150.366 Base-Backbone interact. energy: -1.794 local terms energy: -217.449169 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -40.514 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: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1040.998800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.998800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.198800 (E_RNA) where: Base-Base interactions energy: -635.245 where: short stacking energy: -250.508 Base-Backbone interact. energy: 1.242 local terms energy: -270.195772 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -62.426 flat angles P-C4'-P energy: -43.586 tors. eta vs tors. theta energy: -61.670 Dist. restrs. and SS energy: -136.800 (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: 412 Temperature: 0.950000 Total energy: -1035.856115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.856115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.656115 (E_RNA) where: Base-Base interactions energy: -627.370 where: short stacking energy: -257.034 Base-Backbone interact. energy: -0.100 local terms energy: -275.186722 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -39.445 tors. eta vs tors. theta energy: -73.668 Dist. restrs. and SS energy: -133.200 (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: 412 Temperature: 1.000000 Total energy: -980.940222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.940222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.140222 (E_RNA) where: Base-Base interactions energy: -566.943 where: short stacking energy: -237.095 Base-Backbone interact. energy: -2.064 local terms energy: -275.132472 where: bonds (distance) C4'-P energy: -55.331 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -60.429 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: -136.800 (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: 412 Temperature: 1.050000 Total energy: -940.945261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.945261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.145261 (E_RNA) where: Base-Base interactions energy: -556.881 where: short stacking energy: -209.263 Base-Backbone interact. energy: 2.422 local terms energy: -249.686548 where: bonds (distance) C4'-P energy: -54.481 bonds (distance) P-C4' energy: -52.030 flat angles C4'-P-C4' energy: -50.716 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -58.331 Dist. restrs. and SS energy: -136.800 (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: 412 Temperature: 1.100000 Total energy: -860.221924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.221924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.621924 (E_RNA) where: Base-Base interactions energy: -497.208 where: short stacking energy: -191.122 Base-Backbone interact. energy: 2.220 local terms energy: -235.633180 where: bonds (distance) C4'-P energy: -52.436 bonds (distance) P-C4' energy: -54.979 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -41.863 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: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -874.658135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.658135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.858135 (E_RNA) where: Base-Base interactions energy: -499.337 where: short stacking energy: -194.492 Base-Backbone interact. energy: -0.204 local terms energy: -238.316406 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -48.792 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -32.168 tors. eta vs tors. theta energy: -56.065 Dist. restrs. and SS energy: -136.800 (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: 412 Temperature: 1.200000 Total energy: -853.513902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.513902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.513902 (E_RNA) where: Base-Base interactions energy: -486.331 where: short stacking energy: -211.380 Base-Backbone interact. energy: -1.025 local terms energy: -231.157873 where: bonds (distance) C4'-P energy: -48.589 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -60.185 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -827.496606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.496606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.096606 (E_RNA) where: Base-Base interactions energy: -474.872 where: short stacking energy: -195.257 Base-Backbone interact. energy: -0.897 local terms energy: -220.327911 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: -131.400 (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: 412 Temperature: 1.300000 Total energy: -754.114197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.114197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.914197 (E_RNA) where: Base-Base interactions energy: -430.194 where: short stacking energy: -171.220 Base-Backbone interact. energy: -1.054 local terms energy: -189.666751 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -660.352675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.352675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.552675 (E_RNA) where: Base-Base interactions energy: -377.599 where: short stacking energy: -137.775 Base-Backbone interact. energy: -0.798 local terms energy: -163.155945 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -10.419 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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1039.962709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.962709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.762709 (E_RNA) where: Base-Base interactions energy: -640.146 where: short stacking energy: -259.616 Base-Backbone interact. energy: 3.981 local terms energy: -270.597657 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -58.222 flat angles C4'-P-C4' energy: -55.764 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -70.303 Dist. restrs. and SS energy: -133.200 (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: 413 Temperature: 0.950000 Total energy: -1046.120092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.120092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.320092 (E_RNA) where: Base-Base interactions energy: -636.866 where: short stacking energy: -258.632 Base-Backbone interact. energy: -1.547 local terms energy: -270.907759 where: bonds (distance) C4'-P energy: -44.808 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -59.695 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -74.452 Dist. restrs. and SS energy: -136.800 (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: 413 Temperature: 1.000000 Total energy: -974.399342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.399342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.399342 (E_RNA) where: Base-Base interactions energy: -570.820 where: short stacking energy: -244.248 Base-Backbone interact. energy: -0.203 local terms energy: -268.376713 where: bonds (distance) C4'-P energy: -54.036 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -61.531 Dist. restrs. and SS energy: -135.000 (S_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: 413 Temperature: 1.050000 Total energy: -894.198912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.198912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.398912 (E_RNA) where: Base-Base interactions energy: -528.803 where: short stacking energy: -224.124 Base-Backbone interact. energy: -0.728 local terms energy: -227.868263 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -54.343 Dist. restrs. and SS energy: -136.800 (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: 413 Temperature: 1.100000 Total energy: -899.583798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.583798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.983798 (E_RNA) where: Base-Base interactions energy: -527.145 where: short stacking energy: -193.077 Base-Backbone interact. energy: -1.010 local terms energy: -241.828412 where: bonds (distance) C4'-P energy: -58.004 bonds (distance) P-C4' energy: -55.734 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -47.417 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: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -853.644359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.644359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.844359 (E_RNA) where: Base-Base interactions energy: -490.019 where: short stacking energy: -192.661 Base-Backbone interact. energy: -0.673 local terms energy: -226.152863 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: -136.800 (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: -841.448959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.448959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.848959 (E_RNA) where: Base-Base interactions energy: -495.191 where: short stacking energy: -192.935 Base-Backbone interact. energy: 0.124 local terms energy: -216.782136 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -47.116 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: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -801.608107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.608107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.208107 (E_RNA) where: Base-Base interactions energy: -470.701 where: short stacking energy: -184.616 Base-Backbone interact. energy: 0.357 local terms energy: -199.864309 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -46.367 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -799.168874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.168874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.368874 (E_RNA) where: Base-Base interactions energy: -473.052 where: short stacking energy: -190.330 Base-Backbone interact. energy: -1.047 local terms energy: -188.269631 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -58.867 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: -136.800 (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: 413 Temperature: 1.350000 Total energy: -686.519321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.519321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.719321 (E_RNA) where: Base-Base interactions energy: -397.030 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.195 local terms energy: -161.493802 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -24.604 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: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1051.897707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.897707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.897707 (E_RNA) where: Base-Base interactions energy: -626.544 where: short stacking energy: -256.482 Base-Backbone interact. energy: -1.289 local terms energy: -289.064814 where: bonds (distance) C4'-P energy: -59.064 bonds (distance) P-C4' energy: -57.973 flat angles C4'-P-C4' energy: -59.188 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -77.092 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1032.559814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.559814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.359814 (E_RNA) where: Base-Base interactions energy: -632.508 where: short stacking energy: -238.935 Base-Backbone interact. energy: -0.184 local terms energy: -266.668206 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -61.495 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -67.620 Dist. restrs. and SS energy: -133.200 (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: 414 Temperature: 1.000000 Total energy: -965.908812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.908812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.308812 (E_RNA) where: Base-Base interactions energy: -574.932 where: short stacking energy: -241.993 Base-Backbone interact. energy: -0.867 local terms energy: -260.509714 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -55.311 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -63.363 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: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -907.472035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.472035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.472035 (E_RNA) where: Base-Base interactions energy: -529.851 where: short stacking energy: -226.779 Base-Backbone interact. energy: 0.665 local terms energy: -243.285674 where: bonds (distance) C4'-P energy: -54.169 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -58.064 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -897.017605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.017605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.817605 (E_RNA) where: Base-Base interactions energy: -514.001 where: short stacking energy: -202.079 Base-Backbone interact. energy: -0.557 local terms energy: -249.259371 where: bonds (distance) C4'-P energy: -51.556 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -61.126 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: -133.200 (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: 414 Temperature: 1.150000 Total energy: -887.033567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.033567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.033567 (E_RNA) where: Base-Base interactions energy: -502.796 where: short stacking energy: -195.527 Base-Backbone interact. energy: 0.488 local terms energy: -249.725475 where: bonds (distance) C4'-P energy: -59.799 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -52.823 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -55.774 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -857.629597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.629597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.829597 (E_RNA) where: Base-Base interactions energy: -500.407 where: short stacking energy: -193.689 Base-Backbone interact. energy: 0.373 local terms energy: -220.795694 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -48.136 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: -136.800 (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: 414 Temperature: 1.250000 Total energy: -772.634167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.634167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.434167 (E_RNA) where: Base-Base interactions energy: -420.485 where: short stacking energy: -150.946 Base-Backbone interact. energy: 2.567 local terms energy: -221.516145 where: bonds (distance) C4'-P energy: -53.709 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -686.487096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.487096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.287096 (E_RNA) where: Base-Base interactions energy: -381.535 where: short stacking energy: -146.866 Base-Backbone interact. energy: 0.280 local terms energy: -181.031717 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: -124.200 (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: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -746.233877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.233877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.033877 (E_RNA) where: Base-Base interactions energy: -415.650 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.791 local terms energy: -196.592808 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: -133.200 (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: 415 Temperature: 0.900000 Total energy: -1076.115469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.115469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.315469 (E_RNA) where: Base-Base interactions energy: -655.251 where: short stacking energy: -261.219 Base-Backbone interact. energy: -0.414 local terms energy: -283.649953 where: bonds (distance) C4'-P energy: -53.338 bonds (distance) P-C4' energy: -55.312 flat angles C4'-P-C4' energy: -60.304 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -75.819 Dist. restrs. and SS energy: -136.800 (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: 415 Temperature: 0.950000 Total energy: -1026.566762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.566762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.566762 (E_RNA) where: Base-Base interactions energy: -635.693 where: short stacking energy: -241.106 Base-Backbone interact. energy: 0.059 local terms energy: -255.933307 where: bonds (distance) C4'-P energy: -51.838 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -60.668 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -60.225 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -983.321813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.321813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.121813 (E_RNA) where: Base-Base interactions energy: -591.696 where: short stacking energy: -229.907 Base-Backbone interact. energy: -1.087 local terms energy: -257.338093 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -36.203 tors. eta vs tors. theta energy: -69.050 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -917.149781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.149781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.549781 (E_RNA) where: Base-Base interactions energy: -521.302 where: short stacking energy: -221.094 Base-Backbone interact. energy: -1.586 local terms energy: -264.661372 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -56.277 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -59.283 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -912.033957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.033957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.033957 (E_RNA) where: Base-Base interactions energy: -543.989 where: short stacking energy: -232.076 Base-Backbone interact. energy: -0.429 local terms energy: -232.616394 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -51.758 flat angles C4'-P-C4' energy: -53.119 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -55.206 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -869.334658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.334658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.334658 (E_RNA) where: Base-Base interactions energy: -507.805 where: short stacking energy: -210.114 Base-Backbone interact. energy: -0.722 local terms energy: -225.808415 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -801.499945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.499945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.899945 (E_RNA) where: Base-Base interactions energy: -460.577 where: short stacking energy: -179.445 Base-Backbone interact. energy: -0.080 local terms energy: -211.242953 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -35.659 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: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -770.177753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.177753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.177753 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -172.096 Base-Backbone interact. energy: -0.093 local terms energy: -208.116510 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -49.331 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: -135.000 (S_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: 415 Temperature: 1.300000 Total energy: -710.537125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.537125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.137125 (E_RNA) where: Base-Base interactions energy: -392.823 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.644 local terms energy: -194.670443 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -32.895 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: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -752.758043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.758043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.558043 (E_RNA) where: Base-Base interactions energy: -413.289 where: short stacking energy: -156.639 Base-Backbone interact. energy: 0.561 local terms energy: -206.830185 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: -133.200 (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: 416 Temperature: 0.900000 Total energy: -1076.990048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.990048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.190048 (E_RNA) where: Base-Base interactions energy: -653.331 where: short stacking energy: -252.638 Base-Backbone interact. energy: 2.811 local terms energy: -289.670521 where: bonds (distance) C4'-P energy: -57.025 bonds (distance) P-C4' energy: -52.485 flat angles C4'-P-C4' energy: -63.103 flat angles P-C4'-P energy: -42.343 tors. eta vs tors. theta energy: -74.716 Dist. restrs. and SS energy: -136.800 (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: 416 Temperature: 0.950000 Total energy: -1027.668582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.668582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.668582 (E_RNA) where: Base-Base interactions energy: -608.093 where: short stacking energy: -230.023 Base-Backbone interact. energy: -2.042 local terms energy: -282.534128 where: bonds (distance) C4'-P energy: -61.780 bonds (distance) P-C4' energy: -54.897 flat angles C4'-P-C4' energy: -62.785 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -988.860178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.860178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.060178 (E_RNA) where: Base-Base interactions energy: -581.228 where: short stacking energy: -230.282 Base-Backbone interact. energy: -3.354 local terms energy: -267.478092 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -54.443 flat angles C4'-P-C4' energy: -53.929 flat angles P-C4'-P energy: -38.782 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: -136.800 (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: 416 Temperature: 1.050000 Total energy: -876.466612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.466612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.266612 (E_RNA) where: Base-Base interactions energy: -510.350 where: short stacking energy: -217.025 Base-Backbone interact. energy: -0.582 local terms energy: -232.335272 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -54.647 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: -133.200 (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: 416 Temperature: 1.100000 Total energy: -890.229399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.229399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.429399 (E_RNA) where: Base-Base interactions energy: -520.817 where: short stacking energy: -200.330 Base-Backbone interact. energy: -1.536 local terms energy: -231.075904 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -56.291 Dist. restrs. and SS energy: -136.800 (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: 416 Temperature: 1.150000 Total energy: -835.103956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.103956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.703957 (E_RNA) where: Base-Base interactions energy: -461.386 where: short stacking energy: -195.923 Base-Backbone interact. energy: -0.849 local terms energy: -241.468174 where: bonds (distance) C4'-P energy: -50.764 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -57.094 Dist. restrs. and SS energy: -131.400 (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: 416 Temperature: 1.200000 Total energy: -805.085654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.085654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.885654 (E_RNA) where: Base-Base interactions energy: -459.497 where: short stacking energy: -167.302 Base-Backbone interact. energy: -1.527 local terms energy: -210.860934 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -49.676 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: -133.200 (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: 416 Temperature: 1.250000 Total energy: -777.446093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.446093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.046093 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -152.611 Base-Backbone interact. energy: 1.383 local terms energy: -221.645558 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -58.219 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -814.054229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.054229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.254229 (E_RNA) where: Base-Base interactions energy: -472.287 where: short stacking energy: -185.219 Base-Backbone interact. energy: 2.758 local terms energy: -216.724821 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: -127.800 (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: 416 Temperature: 1.350000 Total energy: -752.573640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.573640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.573640 (E_RNA) where: Base-Base interactions energy: -416.974 where: short stacking energy: -160.105 Base-Backbone interact. energy: 3.491 local terms energy: -204.090325 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1060.541396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.541396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.741396 (E_RNA) where: Base-Base interactions energy: -633.052 where: short stacking energy: -248.788 Base-Backbone interact. energy: -0.982 local terms energy: -289.707895 where: bonds (distance) C4'-P energy: -59.014 bonds (distance) P-C4' energy: -58.846 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -41.116 tors. eta vs tors. theta energy: -70.183 Dist. restrs. and SS energy: -136.800 (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: 417 Temperature: 0.950000 Total energy: -1027.786664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.786664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.986664 (E_RNA) where: Base-Base interactions energy: -638.616 where: short stacking energy: -246.083 Base-Backbone interact. energy: -2.640 local terms energy: -249.730676 where: bonds (distance) C4'-P energy: -52.941 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -59.750 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: -136.800 (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: 417 Temperature: 1.000000 Total energy: -971.560098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.560098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.760098 (E_RNA) where: Base-Base interactions energy: -562.297 where: short stacking energy: -224.456 Base-Backbone interact. energy: -2.628 local terms energy: -269.835664 where: bonds (distance) C4'-P energy: -50.545 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -54.905 flat angles P-C4'-P energy: -41.660 tors. eta vs tors. theta energy: -68.989 Dist. restrs. and SS energy: -136.800 (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: 417 Temperature: 1.050000 Total energy: -898.129239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.129239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.329239 (E_RNA) where: Base-Base interactions energy: -531.816 where: short stacking energy: -208.436 Base-Backbone interact. energy: -0.825 local terms energy: -237.687958 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -59.725 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -43.860 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: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -891.660373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.660373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.660373 (E_RNA) where: Base-Base interactions energy: -515.206 where: short stacking energy: -200.252 Base-Backbone interact. energy: -0.688 local terms energy: -240.766311 where: bonds (distance) C4'-P energy: -50.490 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -58.431 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -852.314004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.314004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.514004 (E_RNA) where: Base-Base interactions energy: -499.039 where: short stacking energy: -210.708 Base-Backbone interact. energy: 0.437 local terms energy: -216.911532 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -46.887 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -56.958 Dist. restrs. and SS energy: -136.800 (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: 417 Temperature: 1.200000 Total energy: -810.343523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.343523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.143523 (E_RNA) where: Base-Base interactions energy: -460.330 where: short stacking energy: -177.656 Base-Backbone interact. energy: -1.211 local terms energy: -215.603212 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -52.140 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -805.805137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.805137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.005137 (E_RNA) where: Base-Base interactions energy: -472.970 where: short stacking energy: -176.746 Base-Backbone interact. energy: 0.327 local terms energy: -196.361878 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: -136.800 (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: 417 Temperature: 1.300000 Total energy: -747.188117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.188117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.988117 (E_RNA) where: Base-Base interactions energy: -418.760 where: short stacking energy: -163.206 Base-Backbone interact. energy: 0.885 local terms energy: -196.112416 where: bonds (distance) C4'-P energy: -51.436 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -755.694574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.694574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.294574 (E_RNA) where: Base-Base interactions energy: -413.531 where: short stacking energy: -154.327 Base-Backbone interact. energy: 0.264 local terms energy: -211.027518 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1045.804610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.804610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.804610 (E_RNA) where: Base-Base interactions energy: -630.726 where: short stacking energy: -230.554 Base-Backbone interact. energy: -1.901 local terms energy: -278.178195 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -62.864 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -63.069 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1051.971932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.971932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.171932 (E_RNA) where: Base-Base interactions energy: -641.371 where: short stacking energy: -252.502 Base-Backbone interact. energy: 0.977 local terms energy: -274.777677 where: bonds (distance) C4'-P energy: -54.667 bonds (distance) P-C4' energy: -52.829 flat angles C4'-P-C4' energy: -60.775 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -67.423 Dist. restrs. and SS energy: -136.800 (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: 418 Temperature: 1.000000 Total energy: -947.561400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.561400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.561400 (E_RNA) where: Base-Base interactions energy: -531.151 where: short stacking energy: -230.060 Base-Backbone interact. energy: -1.319 local terms energy: -280.091191 where: bonds (distance) C4'-P energy: -53.681 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -78.907 Dist. restrs. and SS energy: -135.000 (S_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: 418 Temperature: 1.050000 Total energy: -898.089144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.089144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.889144 (E_RNA) where: Base-Base interactions energy: -517.111 where: short stacking energy: -210.170 Base-Backbone interact. energy: -0.535 local terms energy: -247.243365 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -50.315 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -37.592 tors. eta vs tors. theta energy: -54.977 Dist. restrs. and SS energy: -133.200 (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: 418 Temperature: 1.100000 Total energy: -906.609705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.609705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.209705 (E_RNA) where: Base-Base interactions energy: -535.766 where: short stacking energy: -218.044 Base-Backbone interact. energy: -0.867 local terms energy: -238.576709 where: bonds (distance) C4'-P energy: -45.590 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -54.656 Dist. restrs. and SS energy: -131.400 (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: 418 Temperature: 1.150000 Total energy: -840.073972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.073972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.073972 (E_RNA) where: Base-Base interactions energy: -488.793 where: short stacking energy: -181.455 Base-Backbone interact. energy: -0.007 local terms energy: -216.273708 where: bonds (distance) C4'-P energy: -51.892 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -813.048061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.048061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.048061 (E_RNA) where: Base-Base interactions energy: -472.038 where: short stacking energy: -170.573 Base-Backbone interact. energy: 3.467 local terms energy: -209.477732 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -773.066482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.066482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.866482 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -184.238 Base-Backbone interact. energy: -0.851 local terms energy: -217.450548 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -757.492329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.492329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.492329 (E_RNA) where: Base-Base interactions energy: -403.822 where: short stacking energy: -159.668 Base-Backbone interact. energy: -1.256 local terms energy: -217.414352 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: -135.000 (S_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: 418 Temperature: 1.350000 Total energy: -748.979735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.979735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.379735 (E_RNA) where: Base-Base interactions energy: -415.202 where: short stacking energy: -153.414 Base-Backbone interact. energy: -1.022 local terms energy: -203.156364 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -40.833 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: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1035.120099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.120099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.920099 (E_RNA) where: Base-Base interactions energy: -625.179 where: short stacking energy: -252.812 Base-Backbone interact. energy: -0.921 local terms energy: -275.819456 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -56.152 flat angles C4'-P-C4' energy: -57.999 flat angles P-C4'-P energy: -43.181 tors. eta vs tors. theta energy: -62.770 Dist. restrs. and SS energy: -133.200 (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: 419 Temperature: 0.950000 Total energy: -1051.662064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.662064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.862064 (E_RNA) where: Base-Base interactions energy: -638.512 where: short stacking energy: -250.544 Base-Backbone interact. energy: -1.401 local terms energy: -274.949576 where: bonds (distance) C4'-P energy: -50.611 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -60.992 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -67.475 Dist. restrs. and SS energy: -136.800 (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: 419 Temperature: 1.000000 Total energy: -973.920767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.920767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.720767 (E_RNA) where: Base-Base interactions energy: -586.294 where: short stacking energy: -239.381 Base-Backbone interact. energy: -0.394 local terms energy: -254.032142 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -66.561 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -942.399065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.399065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.399065 (E_RNA) where: Base-Base interactions energy: -539.698 where: short stacking energy: -229.829 Base-Backbone interact. energy: 0.673 local terms energy: -268.374896 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -60.415 flat angles P-C4'-P energy: -40.727 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -892.580034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.580034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.380034 (E_RNA) where: Base-Base interactions energy: -535.945 where: short stacking energy: -207.806 Base-Backbone interact. energy: 1.685 local terms energy: -225.120509 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -54.342 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: -133.200 (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: 419 Temperature: 1.150000 Total energy: -876.948866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.948866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.948866 (E_RNA) where: Base-Base interactions energy: -505.259 where: short stacking energy: -201.281 Base-Backbone interact. energy: 1.853 local terms energy: -238.542717 where: bonds (distance) C4'-P energy: -44.094 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -56.837 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -827.173160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.173160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.573160 (E_RNA) where: Base-Base interactions energy: -473.088 where: short stacking energy: -180.005 Base-Backbone interact. energy: -1.534 local terms energy: -222.951242 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -49.614 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -45.875 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: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -805.081780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.081780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.881780 (E_RNA) where: Base-Base interactions energy: -453.760 where: short stacking energy: -177.126 Base-Backbone interact. energy: -1.814 local terms energy: -216.307791 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: -133.200 (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: 419 Temperature: 1.300000 Total energy: -759.790678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.790678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.590678 (E_RNA) where: Base-Base interactions energy: -421.642 where: short stacking energy: -164.223 Base-Backbone interact. energy: 1.361 local terms energy: -206.310165 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -49.192 flat angles C4'-P-C4' energy: -50.405 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: -133.200 (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: 419 Temperature: 1.350000 Total energy: -734.031949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.031949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.031949 (E_RNA) where: Base-Base interactions energy: -395.614 where: short stacking energy: -153.531 Base-Backbone interact. energy: -1.441 local terms energy: -210.977075 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: -126.000 (S_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: 420 Temperature: 0.900000 Total energy: -1073.007130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.007130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.207130 (E_RNA) where: Base-Base interactions energy: -666.063 where: short stacking energy: -267.518 Base-Backbone interact. energy: -0.048 local terms energy: -270.096034 where: bonds (distance) C4'-P energy: -54.994 bonds (distance) P-C4' energy: -53.495 flat angles C4'-P-C4' energy: -59.749 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -67.419 Dist. restrs. and SS energy: -136.800 (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: 420 Temperature: 0.950000 Total energy: -1017.091780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.091780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.891780 (E_RNA) where: Base-Base interactions energy: -619.421 where: short stacking energy: -255.781 Base-Backbone interact. energy: -2.407 local terms energy: -262.064527 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -57.411 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -72.059 Dist. restrs. and SS energy: -133.200 (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: 420 Temperature: 1.000000 Total energy: -977.730967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.730967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.930967 (E_RNA) where: Base-Base interactions energy: -577.846 where: short stacking energy: -237.352 Base-Backbone interact. energy: 1.018 local terms energy: -264.103833 where: bonds (distance) C4'-P energy: -49.703 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -56.920 flat angles P-C4'-P energy: -40.384 tors. eta vs tors. theta energy: -67.179 Dist. restrs. and SS energy: -136.800 (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: 420 Temperature: 1.050000 Total energy: -922.364617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.364617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.764617 (E_RNA) where: Base-Base interactions energy: -541.695 where: short stacking energy: -212.422 Base-Backbone interact. energy: -1.203 local terms energy: -249.866080 where: bonds (distance) C4'-P energy: -58.589 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -44.383 tors. eta vs tors. theta energy: -50.445 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: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -935.451716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.451716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.651716 (E_RNA) where: Base-Base interactions energy: -547.202 where: short stacking energy: -215.108 Base-Backbone interact. energy: -2.197 local terms energy: -249.252747 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: -136.800 (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: 420 Temperature: 1.150000 Total energy: -850.347577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.347577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.347577 (E_RNA) where: Base-Base interactions energy: -505.898 where: short stacking energy: -200.723 Base-Backbone interact. energy: 0.988 local terms energy: -210.438062 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: -135.000 (S_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: 420 Temperature: 1.200000 Total energy: -796.834784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.834784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.634784 (E_RNA) where: Base-Base interactions energy: -457.286 where: short stacking energy: -192.455 Base-Backbone interact. energy: -0.270 local terms energy: -206.078683 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: -133.200 (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: 420 Temperature: 1.250000 Total energy: -789.579403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.579403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.579404 (E_RNA) where: Base-Base interactions energy: -435.818 where: short stacking energy: -179.499 Base-Backbone interact. energy: -1.310 local terms energy: -217.451813 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: -135.000 (S_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: 420 Temperature: 1.300000 Total energy: -745.031166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.031166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.831166 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -173.062 Base-Backbone interact. energy: 1.476 local terms energy: -203.169914 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: -133.200 (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: 420 Temperature: 1.350000 Total energy: -729.211065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.211065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.211065 (E_RNA) where: Base-Base interactions energy: -381.602 where: short stacking energy: -156.352 Base-Backbone interact. energy: -1.453 local terms energy: -220.156136 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -43.017 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: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -1068.227711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.227711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.427711 (E_RNA) where: Base-Base interactions energy: -660.885 where: short stacking energy: -238.833 Base-Backbone interact. energy: 7.626 local terms energy: -278.168582 where: bonds (distance) C4'-P energy: -61.795 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -61.190 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -68.646 Dist. restrs. and SS energy: -136.800 (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: 421 Temperature: 0.950000 Total energy: -1026.317316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.317316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.917316 (E_RNA) where: Base-Base interactions energy: -629.848 where: short stacking energy: -244.514 Base-Backbone interact. energy: 5.929 local terms energy: -270.998122 where: bonds (distance) C4'-P energy: -59.405 bonds (distance) P-C4' energy: -55.534 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -63.606 Dist. restrs. and SS energy: -131.400 (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: 421 Temperature: 1.000000 Total energy: -967.771618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.771618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.371618 (E_RNA) where: Base-Base interactions energy: -581.766 where: short stacking energy: -248.016 Base-Backbone interact. energy: -0.243 local terms energy: -254.361899 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -73.162 Dist. restrs. and SS energy: -131.400 (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: 421 Temperature: 1.050000 Total energy: -925.271444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.271444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.471444 (E_RNA) where: Base-Base interactions energy: -538.357 where: short stacking energy: -208.415 Base-Backbone interact. energy: -0.626 local terms energy: -249.487949 where: bonds (distance) C4'-P energy: -47.420 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -60.248 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -58.828 Dist. restrs. and SS energy: -136.800 (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: 421 Temperature: 1.100000 Total energy: -885.757541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.757541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.957541 (E_RNA) where: Base-Base interactions energy: -521.605 where: short stacking energy: -202.348 Base-Backbone interact. energy: -1.697 local terms energy: -225.654632 where: bonds (distance) C4'-P energy: -58.718 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: -136.800 (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: 421 Temperature: 1.150000 Total energy: -869.624582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.624582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.624582 (E_RNA) where: Base-Base interactions energy: -496.151 where: short stacking energy: -180.787 Base-Backbone interact. energy: -1.436 local terms energy: -237.037511 where: bonds (distance) C4'-P energy: -50.178 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -54.102 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: -135.000 (S_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: 421 Temperature: 1.200000 Total energy: -841.261288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.261288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.261288 (E_RNA) where: Base-Base interactions energy: -487.404 where: short stacking energy: -182.766 Base-Backbone interact. energy: 1.262 local terms energy: -220.119196 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -804.896937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.896937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.696937 (E_RNA) where: Base-Base interactions energy: -444.011 where: short stacking energy: -199.223 Base-Backbone interact. energy: -0.143 local terms energy: -227.542484 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: -133.200 (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: 421 Temperature: 1.300000 Total energy: -739.413950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.413950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.413950 (E_RNA) where: Base-Base interactions energy: -404.187 where: short stacking energy: -155.340 Base-Backbone interact. energy: -0.676 local terms energy: -199.550611 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: -135.000 (S_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: -742.781054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.781054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.781054 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.406 local terms energy: -187.920737 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -43.687 flat angles C4'-P-C4' energy: -45.394 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: -135.000 (S_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: 422 Temperature: 0.900000 Total energy: -1071.783965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.783965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.583965 (E_RNA) where: Base-Base interactions energy: -676.925 where: short stacking energy: -247.730 Base-Backbone interact. energy: 1.131 local terms energy: -262.790052 where: bonds (distance) C4'-P energy: -52.712 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -58.330 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -68.441 Dist. restrs. and SS energy: -133.200 (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: 422 Temperature: 0.950000 Total energy: -1014.774002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.774002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.974002 (E_RNA) where: Base-Base interactions energy: -621.576 where: short stacking energy: -222.309 Base-Backbone interact. energy: -2.145 local terms energy: -254.252544 where: bonds (distance) C4'-P energy: -54.778 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -61.728 Dist. restrs. and SS energy: -136.800 (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: 422 Temperature: 1.000000 Total energy: -959.037240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.037240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.837240 (E_RNA) where: Base-Base interactions energy: -557.236 where: short stacking energy: -225.465 Base-Backbone interact. energy: -0.308 local terms energy: -268.293126 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -58.666 flat angles P-C4'-P energy: -37.406 tors. eta vs tors. theta energy: -57.618 Dist. restrs. and SS energy: -133.200 (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: 422 Temperature: 1.050000 Total energy: -953.449170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.449170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.649170 (E_RNA) where: Base-Base interactions energy: -572.191 where: short stacking energy: -241.281 Base-Backbone interact. energy: -0.302 local terms energy: -244.156520 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -75.530 Dist. restrs. and SS energy: -136.800 (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: 422 Temperature: 1.100000 Total energy: -912.488880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.488880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.288880 (E_RNA) where: Base-Base interactions energy: -545.155 where: short stacking energy: -203.924 Base-Backbone interact. energy: -0.928 local terms energy: -233.205952 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -52.929 Dist. restrs. and SS energy: -133.200 (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: 422 Temperature: 1.150000 Total energy: -847.634453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.634453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.634453 (E_RNA) where: Base-Base interactions energy: -499.680 where: short stacking energy: -191.640 Base-Backbone interact. energy: -1.383 local terms energy: -211.571166 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -821.888288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.888288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.888288 (E_RNA) where: Base-Base interactions energy: -471.022 where: short stacking energy: -195.998 Base-Backbone interact. energy: 2.669 local terms energy: -218.534619 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: -135.000 (S_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: 422 Temperature: 1.250000 Total energy: -809.409978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.409978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.209978 (E_RNA) where: Base-Base interactions energy: -453.148 where: short stacking energy: -195.618 Base-Backbone interact. energy: -0.436 local terms energy: -222.625725 where: bonds (distance) C4'-P energy: -49.279 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: -133.200 (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: 422 Temperature: 1.300000 Total energy: -743.788213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.788213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.388213 (E_RNA) where: Base-Base interactions energy: -417.948 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.362 local terms energy: -194.078344 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -708.947606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.947606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.747606 (E_RNA) where: Base-Base interactions energy: -387.543 where: short stacking energy: -143.697 Base-Backbone interact. energy: -0.234 local terms energy: -187.970192 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -44.541 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: -133.200 (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: 423 Temperature: 0.900000 Total energy: -1073.870293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.870293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.670293 (E_RNA) where: Base-Base interactions energy: -644.929 where: short stacking energy: -240.616 Base-Backbone interact. energy: 0.205 local terms energy: -295.946821 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -63.065 flat angles C4'-P-C4' energy: -69.185 flat angles P-C4'-P energy: -41.781 tors. eta vs tors. theta energy: -70.094 Dist. restrs. and SS energy: -133.200 (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: 423 Temperature: 0.950000 Total energy: -1021.171745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.171745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.371745 (E_RNA) where: Base-Base interactions energy: -614.137 where: short stacking energy: -246.012 Base-Backbone interact. energy: -1.152 local terms energy: -269.082784 where: bonds (distance) C4'-P energy: -52.636 bonds (distance) P-C4' energy: -53.299 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -65.607 Dist. restrs. and SS energy: -136.800 (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: 423 Temperature: 1.000000 Total energy: -970.832757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.832757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.032757 (E_RNA) where: Base-Base interactions energy: -589.962 where: short stacking energy: -243.209 Base-Backbone interact. energy: -0.432 local terms energy: -243.638163 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -57.572 flat angles P-C4'-P energy: -32.875 tors. eta vs tors. theta energy: -63.627 Dist. restrs. and SS energy: -136.800 (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: 423 Temperature: 1.050000 Total energy: -928.628334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.628334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.228334 (E_RNA) where: Base-Base interactions energy: -538.012 where: short stacking energy: -215.642 Base-Backbone interact. energy: -0.944 local terms energy: -258.272159 where: bonds (distance) C4'-P energy: -51.308 bonds (distance) P-C4' energy: -56.719 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -61.271 Dist. restrs. and SS energy: -131.400 (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: 423 Temperature: 1.100000 Total energy: -910.529956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.529956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.529956 (E_RNA) where: Base-Base interactions energy: -528.780 where: short stacking energy: -202.108 Base-Backbone interact. energy: 0.675 local terms energy: -247.425141 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -41.813 tors. eta vs tors. theta energy: -54.807 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -852.292643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.292643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.492643 (E_RNA) where: Base-Base interactions energy: -489.999 where: short stacking energy: -183.486 Base-Backbone interact. energy: -0.983 local terms energy: -224.509889 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -57.379 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: -136.800 (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: -825.579380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.579380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.579380 (E_RNA) where: Base-Base interactions energy: -483.305 where: short stacking energy: -206.846 Base-Backbone interact. energy: 4.453 local terms energy: -211.727336 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -53.386 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -772.753232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.753232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.353232 (E_RNA) where: Base-Base interactions energy: -420.302 where: short stacking energy: -156.749 Base-Backbone interact. energy: 0.590 local terms energy: -221.641734 where: bonds (distance) C4'-P energy: -54.092 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: -131.400 (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: 423 Temperature: 1.300000 Total energy: -719.064276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.064276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.064276 (E_RNA) where: Base-Base interactions energy: -393.249 where: short stacking energy: -155.607 Base-Backbone interact. energy: -0.239 local terms energy: -190.575671 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -20.411 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -732.763290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.763290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.763290 (E_RNA) where: Base-Base interactions energy: -397.313 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.221 local terms energy: -200.229485 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -38.134 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: -135.000 (S_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: 424 Temperature: 0.900000 Total energy: -1060.181000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.181000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.181000 (E_RNA) where: Base-Base interactions energy: -650.200 where: short stacking energy: -250.250 Base-Backbone interact. energy: 2.091 local terms energy: -277.071305 where: bonds (distance) C4'-P energy: -50.899 bonds (distance) P-C4' energy: -55.879 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -73.710 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1011.178166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.178166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.378166 (E_RNA) where: Base-Base interactions energy: -620.381 where: short stacking energy: -232.189 Base-Backbone interact. energy: -0.543 local terms energy: -253.454338 where: bonds (distance) C4'-P energy: -57.545 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -38.343 tors. eta vs tors. theta energy: -57.190 Dist. restrs. and SS energy: -136.800 (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: 424 Temperature: 1.000000 Total energy: -983.925266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.925266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.925266 (E_RNA) where: Base-Base interactions energy: -595.243 where: short stacking energy: -235.823 Base-Backbone interact. energy: -1.773 local terms energy: -251.909508 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -53.073 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -67.666 Dist. restrs. and SS energy: -135.000 (S_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: 424 Temperature: 1.050000 Total energy: -929.609513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.609513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.409513 (E_RNA) where: Base-Base interactions energy: -527.624 where: short stacking energy: -214.704 Base-Backbone interact. energy: 0.140 local terms energy: -268.925506 where: bonds (distance) C4'-P energy: -50.861 bonds (distance) P-C4' energy: -52.241 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -70.071 Dist. restrs. and SS energy: -133.200 (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: 424 Temperature: 1.100000 Total energy: -887.359022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.359022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.359022 (E_RNA) where: Base-Base interactions energy: -506.761 where: short stacking energy: -195.640 Base-Backbone interact. energy: -0.828 local terms energy: -244.769902 where: bonds (distance) C4'-P energy: -47.464 bonds (distance) P-C4' energy: -47.527 flat angles C4'-P-C4' energy: -43.422 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -65.510 Dist. restrs. and SS energy: -135.000 (S_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: 424 Temperature: 1.150000 Total energy: -858.004004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.004004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.004004 (E_RNA) where: Base-Base interactions energy: -504.771 where: short stacking energy: -200.666 Base-Backbone interact. energy: -0.266 local terms energy: -217.967008 where: bonds (distance) C4'-P energy: -51.880 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -56.188 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -800.607644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.607644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.407644 (E_RNA) where: Base-Base interactions energy: -444.494 where: short stacking energy: -190.662 Base-Backbone interact. energy: -1.131 local terms energy: -221.783110 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: -133.200 (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: 424 Temperature: 1.250000 Total energy: -804.950445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.950445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.150445 (E_RNA) where: Base-Base interactions energy: -463.479 where: short stacking energy: -185.278 Base-Backbone interact. energy: -0.715 local terms energy: -203.956609 where: bonds (distance) C4'-P energy: -46.244 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: -136.800 (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: 424 Temperature: 1.300000 Total energy: -743.536314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.536314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.336314 (E_RNA) where: Base-Base interactions energy: -395.100 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.745 local terms energy: -214.491631 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -50.842 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -739.548312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.548312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.348312 (E_RNA) where: Base-Base interactions energy: -416.111 where: short stacking energy: -163.853 Base-Backbone interact. energy: 2.997 local terms energy: -193.234438 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -47.645 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: -133.200 (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: 425 Temperature: 0.900000 Total energy: -1083.511490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.511490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.711490 (E_RNA) where: Base-Base interactions energy: -663.854 where: short stacking energy: -248.587 Base-Backbone interact. energy: 3.017 local terms energy: -285.874605 where: bonds (distance) C4'-P energy: -61.494 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -63.148 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -70.743 Dist. restrs. and SS energy: -136.800 (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: 425 Temperature: 0.950000 Total energy: -1001.096768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.096768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.296768 (E_RNA) where: Base-Base interactions energy: -595.304 where: short stacking energy: -238.885 Base-Backbone interact. energy: 0.062 local terms energy: -269.054505 where: bonds (distance) C4'-P energy: -54.067 bonds (distance) P-C4' energy: -59.828 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -63.322 Dist. restrs. and SS energy: -136.800 (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: 425 Temperature: 1.000000 Total energy: -979.721990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.721990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.721990 (E_RNA) where: Base-Base interactions energy: -589.904 where: short stacking energy: -222.176 Base-Backbone interact. energy: 2.580 local terms energy: -257.398539 where: bonds (distance) C4'-P energy: -56.880 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -61.000 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -59.469 Dist. restrs. and SS energy: -135.000 (S_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: 425 Temperature: 1.050000 Total energy: -922.852312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.852312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.652312 (E_RNA) where: Base-Base interactions energy: -544.702 where: short stacking energy: -229.870 Base-Backbone interact. energy: -0.002 local terms energy: -244.948804 where: bonds (distance) C4'-P energy: -45.080 bonds (distance) P-C4' energy: -50.718 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -66.990 Dist. restrs. and SS energy: -133.200 (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: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -903.057549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.057549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.857549 (E_RNA) where: Base-Base interactions energy: -522.681 where: short stacking energy: -210.887 Base-Backbone interact. energy: -1.749 local terms energy: -245.427618 where: bonds (distance) C4'-P energy: -50.091 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: -133.200 (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: 425 Temperature: 1.150000 Total energy: -878.126849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.126849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.926849 (E_RNA) where: Base-Base interactions energy: -515.123 where: short stacking energy: -214.092 Base-Backbone interact. energy: -1.529 local terms energy: -228.275315 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -60.036 Dist. restrs. and SS energy: -133.200 (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: 425 Temperature: 1.200000 Total energy: -773.217929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.217929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.417929 (E_RNA) where: Base-Base interactions energy: -427.611 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.499 local terms energy: -208.308667 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -50.918 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: -136.800 (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: 425 Temperature: 1.250000 Total energy: -775.006877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.006877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.606877 (E_RNA) where: Base-Base interactions energy: -444.603 where: short stacking energy: -185.199 Base-Backbone interact. energy: -1.354 local terms energy: -197.649734 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: -131.400 (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: 425 Temperature: 1.300000 Total energy: -765.059796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.059796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.059796 (E_RNA) where: Base-Base interactions energy: -435.814 where: short stacking energy: -167.797 Base-Backbone interact. energy: 3.150 local terms energy: -197.396074 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -732.958392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.958392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.558392 (E_RNA) where: Base-Base interactions energy: -418.624 where: short stacking energy: -175.685 Base-Backbone interact. energy: 3.083 local terms energy: -186.017347 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: -131.400 (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: 426 Temperature: 0.900000 Total energy: -1086.036439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.036439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.836439 (E_RNA) where: Base-Base interactions energy: -674.575 where: short stacking energy: -250.623 Base-Backbone interact. energy: -1.201 local terms energy: -277.059934 where: bonds (distance) C4'-P energy: -57.503 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -59.479 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -72.821 Dist. restrs. and SS energy: -133.200 (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: 426 Temperature: 0.950000 Total energy: -1011.375624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.375624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.575624 (E_RNA) where: Base-Base interactions energy: -619.779 where: short stacking energy: -248.301 Base-Backbone interact. energy: 0.984 local terms energy: -255.780659 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -59.392 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -64.096 Dist. restrs. and SS energy: -136.800 (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: 426 Temperature: 1.000000 Total energy: -1004.494778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.494778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.094778 (E_RNA) where: Base-Base interactions energy: -593.519 where: short stacking energy: -231.028 Base-Backbone interact. energy: -0.143 local terms energy: -279.432738 where: bonds (distance) C4'-P energy: -62.823 bonds (distance) P-C4' energy: -56.309 flat angles C4'-P-C4' energy: -60.391 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -61.541 Dist. restrs. and SS energy: -131.400 (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: 426 Temperature: 1.050000 Total energy: -934.369785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.369785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.369785 (E_RNA) where: Base-Base interactions energy: -537.720 where: short stacking energy: -228.573 Base-Backbone interact. energy: 0.004 local terms energy: -261.654148 where: bonds (distance) C4'-P energy: -49.479 bonds (distance) P-C4' energy: -54.435 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -69.279 Dist. restrs. and SS energy: -135.000 (S_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: 426 Temperature: 1.100000 Total energy: -893.136152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.136152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.536152 (E_RNA) where: Base-Base interactions energy: -514.626 where: short stacking energy: -214.746 Base-Backbone interact. energy: 1.267 local terms energy: -250.177571 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -61.876 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -62.936 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: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -880.312233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.312233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.512233 (E_RNA) where: Base-Base interactions energy: -525.208 where: short stacking energy: -206.083 Base-Backbone interact. energy: -1.121 local terms energy: -217.183542 where: bonds (distance) C4'-P energy: -55.235 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -53.114 Dist. restrs. and SS energy: -136.800 (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: 426 Temperature: 1.200000 Total energy: -790.606166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.606166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.406166 (E_RNA) where: Base-Base interactions energy: -455.616 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.281 local terms energy: -201.509678 where: bonds (distance) C4'-P energy: -56.593 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: -133.200 (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: 426 Temperature: 1.250000 Total energy: -774.150579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.150579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.950579 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -181.604 Base-Backbone interact. energy: 3.329 local terms energy: -212.766976 where: bonds (distance) C4'-P energy: -47.316 bonds (distance) P-C4' energy: -54.456 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: -133.200 (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: 426 Temperature: 1.300000 Total energy: -787.141932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.141932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.141932 (E_RNA) where: Base-Base interactions energy: -452.900 where: short stacking energy: -173.714 Base-Backbone interact. energy: -1.564 local terms energy: -197.678384 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -46.043 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -727.077719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.077719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.477719 (E_RNA) where: Base-Base interactions energy: -395.905 where: short stacking energy: -163.378 Base-Backbone interact. energy: -2.226 local terms energy: -199.346684 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: -129.600 (S_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: 427 Temperature: 0.900000 Total energy: -1082.303482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.303482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.103482 (E_RNA) where: Base-Base interactions energy: -665.172 where: short stacking energy: -243.481 Base-Backbone interact. energy: 0.979 local terms energy: -284.910123 where: bonds (distance) C4'-P energy: -57.390 bonds (distance) P-C4' energy: -53.781 flat angles C4'-P-C4' energy: -64.655 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -68.393 Dist. restrs. and SS energy: -133.200 (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: 427 Temperature: 0.950000 Total energy: -1023.270263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.270263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.270263 (E_RNA) where: Base-Base interactions energy: -626.542 where: short stacking energy: -243.770 Base-Backbone interact. energy: 2.407 local terms energy: -264.135144 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -63.655 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -64.132 Dist. restrs. and SS energy: -135.000 (S_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: -968.672985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.672985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.272985 (E_RNA) where: Base-Base interactions energy: -577.889 where: short stacking energy: -228.362 Base-Backbone interact. energy: -2.905 local terms energy: -256.478687 where: bonds (distance) C4'-P energy: -54.052 bonds (distance) P-C4' energy: -63.737 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -59.894 Dist. restrs. and SS energy: -131.400 (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: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -937.678632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.678632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.678632 (E_RNA) where: Base-Base interactions energy: -553.645 where: short stacking energy: -235.837 Base-Backbone interact. energy: 0.392 local terms energy: -249.425534 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -72.519 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -904.468473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.468473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.468473 (E_RNA) where: Base-Base interactions energy: -509.094 where: short stacking energy: -204.018 Base-Backbone interact. energy: -1.966 local terms energy: -258.408953 where: bonds (distance) C4'-P energy: -46.654 bonds (distance) P-C4' energy: -55.756 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -43.209 tors. eta vs tors. theta energy: -56.829 Dist. restrs. and SS energy: -135.000 (S_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: -890.369413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.369413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.569413 (E_RNA) where: Base-Base interactions energy: -511.347 where: short stacking energy: -216.324 Base-Backbone interact. energy: -0.498 local terms energy: -241.724369 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -55.191 Dist. restrs. and SS energy: -136.800 (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: 427 Temperature: 1.200000 Total energy: -782.595331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.595331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.395332 (E_RNA) where: Base-Base interactions energy: -461.498 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.569 local terms energy: -187.328459 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -49.480 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: -133.200 (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: 427 Temperature: 1.250000 Total energy: -772.545776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.545776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.545776 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -166.959 Base-Backbone interact. energy: -1.007 local terms energy: -208.264399 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -55.905 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: -135.000 (S_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: 427 Temperature: 1.300000 Total energy: -767.366808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.366808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.166808 (E_RNA) where: Base-Base interactions energy: -450.914 where: short stacking energy: -175.071 Base-Backbone interact. energy: -0.357 local terms energy: -182.895431 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -749.493046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.493046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.493046 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.841 local terms energy: -200.540226 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -52.497 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: -135.000 (S_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: 428 Temperature: 0.900000 Total energy: -1050.070294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.070294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.070294 (E_RNA) where: Base-Base interactions energy: -634.309 where: short stacking energy: -243.861 Base-Backbone interact. energy: 1.617 local terms energy: -282.377850 where: bonds (distance) C4'-P energy: -64.319 bonds (distance) P-C4' energy: -60.258 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -66.808 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1015.025765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.025765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.025765 (E_RNA) where: Base-Base interactions energy: -623.818 where: short stacking energy: -225.481 Base-Backbone interact. energy: -0.633 local terms energy: -255.574110 where: bonds (distance) C4'-P energy: -55.337 bonds (distance) P-C4' energy: -47.726 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -62.030 Dist. restrs. and SS energy: -135.000 (S_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: -990.122400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.122400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.922400 (E_RNA) where: Base-Base interactions energy: -586.606 where: short stacking energy: -243.033 Base-Backbone interact. energy: -1.537 local terms energy: -268.778714 where: bonds (distance) C4'-P energy: -63.932 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -67.007 Dist. restrs. and SS energy: -133.200 (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: 428 Temperature: 1.050000 Total energy: -948.958421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.958421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.758421 (E_RNA) where: Base-Base interactions energy: -546.855 where: short stacking energy: -231.208 Base-Backbone interact. energy: 0.028 local terms energy: -268.931143 where: bonds (distance) C4'-P energy: -53.017 bonds (distance) P-C4' energy: -58.088 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -70.158 Dist. restrs. and SS energy: -133.200 (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: 428 Temperature: 1.100000 Total energy: -916.418673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.418673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.618673 (E_RNA) where: Base-Base interactions energy: -547.483 where: short stacking energy: -223.256 Base-Backbone interact. energy: -1.766 local terms energy: -230.369837 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -61.188 Dist. restrs. and SS energy: -136.800 (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: 428 Temperature: 1.150000 Total energy: -876.841061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.841061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.841061 (E_RNA) where: Base-Base interactions energy: -504.984 where: short stacking energy: -215.163 Base-Backbone interact. energy: -0.409 local terms energy: -236.448300 where: bonds (distance) C4'-P energy: -52.352 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -54.792 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -837.533655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.533655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.933655 (E_RNA) where: Base-Base interactions energy: -486.700 where: short stacking energy: -186.403 Base-Backbone interact. energy: -1.842 local terms energy: -219.391799 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -778.417225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.417225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.417225 (E_RNA) where: Base-Base interactions energy: -415.618 where: short stacking energy: -168.482 Base-Backbone interact. energy: -0.475 local terms energy: -227.324087 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -58.827 flat angles C4'-P-C4' energy: -52.835 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -42.714 Dist. restrs. and SS energy: -135.000 (S_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: 428 Temperature: 1.300000 Total energy: -767.635655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.635655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.635655 (E_RNA) where: Base-Base interactions energy: -422.279 where: short stacking energy: -165.388 Base-Backbone interact. energy: -0.556 local terms energy: -209.800707 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -724.219573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.219573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.019573 (E_RNA) where: Base-Base interactions energy: -385.275 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.369 local terms energy: -205.374959 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: -133.200 (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: 429 Temperature: 0.900000 Total energy: -1063.358789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.358789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.558789 (E_RNA) where: Base-Base interactions energy: -643.104 where: short stacking energy: -247.052 Base-Backbone interact. energy: 1.388 local terms energy: -284.842505 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -61.370 flat angles P-C4'-P energy: -44.599 tors. eta vs tors. theta energy: -66.015 Dist. restrs. and SS energy: -136.800 (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: 429 Temperature: 0.950000 Total energy: -1026.476474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.476474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.276474 (E_RNA) where: Base-Base interactions energy: -623.223 where: short stacking energy: -239.881 Base-Backbone interact. energy: 1.563 local terms energy: -271.616642 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -64.245 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -975.195358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.195358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.195358 (E_RNA) where: Base-Base interactions energy: -575.578 where: short stacking energy: -226.301 Base-Backbone interact. energy: -0.566 local terms energy: -264.050955 where: bonds (distance) C4'-P energy: -56.848 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -59.557 Dist. restrs. and SS energy: -135.000 (S_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: 429 Temperature: 1.050000 Total energy: -938.250530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.250530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.250530 (E_RNA) where: Base-Base interactions energy: -568.750 where: short stacking energy: -226.112 Base-Backbone interact. energy: -1.377 local terms energy: -233.124090 where: bonds (distance) C4'-P energy: -57.544 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: -135.000 (S_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: 429 Temperature: 1.100000 Total energy: -933.905605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.905605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.705605 (E_RNA) where: Base-Base interactions energy: -531.766 where: short stacking energy: -217.754 Base-Backbone interact. energy: -0.791 local terms energy: -268.148574 where: bonds (distance) C4'-P energy: -47.636 bonds (distance) P-C4' energy: -51.965 flat angles C4'-P-C4' energy: -61.088 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -75.458 Dist. restrs. and SS energy: -133.200 (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: 429 Temperature: 1.150000 Total energy: -872.776709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.776709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.776709 (E_RNA) where: Base-Base interactions energy: -511.925 where: short stacking energy: -197.417 Base-Backbone interact. energy: 1.152 local terms energy: -227.003712 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -57.112 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -810.936458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.936458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.936458 (E_RNA) where: Base-Base interactions energy: -470.240 where: short stacking energy: -200.759 Base-Backbone interact. energy: -1.133 local terms energy: -204.563783 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -54.646 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -761.950759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.950759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.350759 (E_RNA) where: Base-Base interactions energy: -417.097 where: short stacking energy: -175.599 Base-Backbone interact. energy: -0.032 local terms energy: -215.221658 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -46.614 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: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -740.046215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.046215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.046215 (E_RNA) where: Base-Base interactions energy: -412.026 where: short stacking energy: -158.707 Base-Backbone interact. energy: -1.972 local terms energy: -191.048171 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -755.694746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.694746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.094746 (E_RNA) where: Base-Base interactions energy: -419.101 where: short stacking energy: -178.132 Base-Backbone interact. energy: -0.028 local terms energy: -206.966227 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: -129.600 (S_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: 430 Temperature: 0.900000 Total energy: -1063.247386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.247386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.247386 (E_RNA) where: Base-Base interactions energy: -650.207 where: short stacking energy: -244.584 Base-Backbone interact. energy: -0.028 local terms energy: -278.011866 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -60.596 flat angles P-C4'-P energy: -42.670 tors. eta vs tors. theta energy: -73.751 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1024.138398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.138398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.338398 (E_RNA) where: Base-Base interactions energy: -620.003 where: short stacking energy: -252.256 Base-Backbone interact. energy: -0.768 local terms energy: -266.567175 where: bonds (distance) C4'-P energy: -50.820 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -61.589 Dist. restrs. and SS energy: -136.800 (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: 430 Temperature: 1.000000 Total energy: -982.066163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.066163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.266163 (E_RNA) where: Base-Base interactions energy: -587.577 where: short stacking energy: -231.229 Base-Backbone interact. energy: -0.969 local terms energy: -256.719617 where: bonds (distance) C4'-P energy: -51.744 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -65.205 Dist. restrs. and SS energy: -136.800 (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: 430 Temperature: 1.050000 Total energy: -914.615308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.615308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.815308 (E_RNA) where: Base-Base interactions energy: -538.485 where: short stacking energy: -207.920 Base-Backbone interact. energy: -0.630 local terms energy: -238.700418 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -55.389 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -59.576 Dist. restrs. and SS energy: -136.800 (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: 430 Temperature: 1.100000 Total energy: -930.699843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.699843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.699843 (E_RNA) where: Base-Base interactions energy: -538.907 where: short stacking energy: -223.195 Base-Backbone interact. energy: -1.486 local terms energy: -255.306879 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -65.457 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -912.466565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.466565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.466565 (E_RNA) where: Base-Base interactions energy: -535.208 where: short stacking energy: -215.767 Base-Backbone interact. energy: -2.061 local terms energy: -240.197681 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -56.179 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -57.742 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -822.878219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.878219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.878219 (E_RNA) where: Base-Base interactions energy: -474.353 where: short stacking energy: -184.182 Base-Backbone interact. energy: -0.859 local terms energy: -212.666316 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -40.303 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -54.936 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -774.446684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.446684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.646684 (E_RNA) where: Base-Base interactions energy: -427.300 where: short stacking energy: -167.654 Base-Backbone interact. energy: -1.418 local terms energy: -208.928108 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -760.405110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.405110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.205110 (E_RNA) where: Base-Base interactions energy: -433.337 where: short stacking energy: -162.157 Base-Backbone interact. energy: 4.303 local terms energy: -198.170522 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -760.544464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.544464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.144464 (E_RNA) where: Base-Base interactions energy: -437.339 where: short stacking energy: -156.306 Base-Backbone interact. energy: -1.048 local terms energy: -190.756751 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -47.286 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: -131.400 (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: 431 Temperature: 0.900000 Total energy: -1064.724941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.724941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.724941 (E_RNA) where: Base-Base interactions energy: -637.962 where: short stacking energy: -268.510 Base-Backbone interact. energy: -0.632 local terms energy: -291.130791 where: bonds (distance) C4'-P energy: -55.985 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -59.626 flat angles P-C4'-P energy: -43.313 tors. eta vs tors. theta energy: -76.865 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1021.298102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.298102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.098102 (E_RNA) where: Base-Base interactions energy: -613.508 where: short stacking energy: -225.274 Base-Backbone interact. energy: 0.113 local terms energy: -274.703627 where: bonds (distance) C4'-P energy: -52.008 bonds (distance) P-C4' energy: -54.486 flat angles C4'-P-C4' energy: -65.424 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -64.445 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -963.961321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.961321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.961321 (E_RNA) where: Base-Base interactions energy: -561.658 where: short stacking energy: -226.290 Base-Backbone interact. energy: -1.444 local terms energy: -265.858861 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -56.114 flat angles C4'-P-C4' energy: -59.110 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: -135.000 (S_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: 431 Temperature: 1.050000 Total energy: -958.298778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.298778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.298778 (E_RNA) where: Base-Base interactions energy: -563.086 where: short stacking energy: -220.277 Base-Backbone interact. energy: -1.313 local terms energy: -258.899831 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -55.014 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -61.638 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -891.353445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.353445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.553445 (E_RNA) where: Base-Base interactions energy: -510.423 where: short stacking energy: -221.309 Base-Backbone interact. energy: -1.363 local terms energy: -242.767246 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -55.017 Dist. restrs. and SS energy: -136.800 (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: 431 Temperature: 1.150000 Total energy: -857.185792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.185792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.185792 (E_RNA) where: Base-Base interactions energy: -492.355 where: short stacking energy: -186.461 Base-Backbone interact. energy: -4.257 local terms energy: -225.574372 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -49.464 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -876.207568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.207568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.007568 (E_RNA) where: Base-Base interactions energy: -521.936 where: short stacking energy: -219.929 Base-Backbone interact. energy: -0.481 local terms energy: -220.590549 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -57.597 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: -133.200 (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: 431 Temperature: 1.250000 Total energy: -781.255599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.255599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.255599 (E_RNA) where: Base-Base interactions energy: -441.497 where: short stacking energy: -175.798 Base-Backbone interact. energy: -0.337 local terms energy: -204.422296 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -771.573559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.573559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.573559 (E_RNA) where: Base-Base interactions energy: -438.932 where: short stacking energy: -173.935 Base-Backbone interact. energy: -0.468 local terms energy: -206.173068 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -50.695 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -48.422 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: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -723.925432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.925432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.925432 (E_RNA) where: Base-Base interactions energy: -407.943 where: short stacking energy: -158.012 Base-Backbone interact. energy: 1.414 local terms energy: -182.396397 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: -135.000 (S_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: 432 Temperature: 0.900000 Total energy: -1051.434548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.434548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.434548 (E_RNA) where: Base-Base interactions energy: -635.245 where: short stacking energy: -254.664 Base-Backbone interact. energy: -0.721 local terms energy: -280.468597 where: bonds (distance) C4'-P energy: -53.081 bonds (distance) P-C4' energy: -63.809 flat angles C4'-P-C4' energy: -55.008 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -71.982 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1032.652435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.652435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.652435 (E_RNA) where: Base-Base interactions energy: -624.276 where: short stacking energy: -226.326 Base-Backbone interact. energy: -1.215 local terms energy: -272.161285 where: bonds (distance) C4'-P energy: -56.816 bonds (distance) P-C4' energy: -57.252 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -64.202 Dist. restrs. and SS energy: -135.000 (S_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: -973.219976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.219976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.219976 (E_RNA) where: Base-Base interactions energy: -576.938 where: short stacking energy: -242.115 Base-Backbone interact. energy: 0.066 local terms energy: -261.347580 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -60.192 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -66.845 Dist. restrs. and SS energy: -135.000 (S_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: 432 Temperature: 1.050000 Total energy: -909.779997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.779997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.979997 (E_RNA) where: Base-Base interactions energy: -528.637 where: short stacking energy: -215.368 Base-Backbone interact. energy: -1.595 local terms energy: -242.748488 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -51.932 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -53.610 Dist. restrs. and SS energy: -136.800 (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: 432 Temperature: 1.100000 Total energy: -913.995063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.995063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.195063 (E_RNA) where: Base-Base interactions energy: -543.707 where: short stacking energy: -232.070 Base-Backbone interact. energy: -0.433 local terms energy: -233.054977 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -57.045 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -57.687 Dist. restrs. and SS energy: -136.800 (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: 432 Temperature: 1.150000 Total energy: -873.764459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.764459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.764459 (E_RNA) where: Base-Base interactions energy: -485.646 where: short stacking energy: -198.115 Base-Backbone interact. energy: -0.898 local terms energy: -252.220626 where: bonds (distance) C4'-P energy: -52.118 bonds (distance) P-C4' energy: -54.558 flat angles C4'-P-C4' energy: -52.670 flat angles P-C4'-P energy: -36.852 tors. eta vs tors. theta energy: -56.022 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -829.738255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.738255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.538255 (E_RNA) where: Base-Base interactions energy: -498.073 where: short stacking energy: -191.697 Base-Backbone interact. energy: -0.065 local terms energy: -198.399887 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -46.316 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: -133.200 (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: 432 Temperature: 1.250000 Total energy: -812.863534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.863534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.863534 (E_RNA) where: Base-Base interactions energy: -471.433 where: short stacking energy: -182.374 Base-Backbone interact. energy: -1.409 local terms energy: -205.022237 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: -135.000 (S_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: 432 Temperature: 1.300000 Total energy: -754.914486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.914486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.914486 (E_RNA) where: Base-Base interactions energy: -438.180 where: short stacking energy: -178.815 Base-Backbone interact. energy: 0.702 local terms energy: -182.436293 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -725.738157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.738157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.538157 (E_RNA) where: Base-Base interactions energy: -401.014 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.646 local terms energy: -190.878365 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: -133.200 (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: 433 Temperature: 0.900000 Total energy: -1051.237298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.237298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.437298 (E_RNA) where: Base-Base interactions energy: -618.208 where: short stacking energy: -242.476 Base-Backbone interact. energy: -0.700 local terms energy: -295.529474 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -61.490 flat angles C4'-P-C4' energy: -65.646 flat angles P-C4'-P energy: -45.392 tors. eta vs tors. theta energy: -68.859 Dist. restrs. and SS energy: -136.800 (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: 433 Temperature: 0.950000 Total energy: -1032.443515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.443515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.243515 (E_RNA) where: Base-Base interactions energy: -628.772 where: short stacking energy: -242.156 Base-Backbone interact. energy: -0.694 local terms energy: -269.777164 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -52.457 flat angles C4'-P-C4' energy: -59.037 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -65.876 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -978.992740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.992740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.992740 (E_RNA) where: Base-Base interactions energy: -581.661 where: short stacking energy: -234.546 Base-Backbone interact. energy: -0.576 local terms energy: -261.756447 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -60.537 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -916.868090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.868090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.468090 (E_RNA) where: Base-Base interactions energy: -541.563 where: short stacking energy: -206.420 Base-Backbone interact. energy: -0.763 local terms energy: -243.141350 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -57.434 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -51.427 Dist. restrs. and SS energy: -131.400 (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: 433 Temperature: 1.100000 Total energy: -870.280405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.280405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.880405 (E_RNA) where: Base-Base interactions energy: -497.468 where: short stacking energy: -194.941 Base-Backbone interact. energy: -0.561 local terms energy: -240.851178 where: bonds (distance) C4'-P energy: -46.735 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: -131.400 (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: 433 Temperature: 1.150000 Total energy: -850.400498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.400498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.000498 (E_RNA) where: Base-Base interactions energy: -477.536 where: short stacking energy: -215.956 Base-Backbone interact. energy: -0.241 local terms energy: -241.224227 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -46.620 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -57.790 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -807.493703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.493703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.493703 (E_RNA) where: Base-Base interactions energy: -443.083 where: short stacking energy: -169.256 Base-Backbone interact. energy: 3.316 local terms energy: -232.726799 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -748.174632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.174632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.774632 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -149.575 Base-Backbone interact. energy: -2.060 local terms energy: -198.981228 where: bonds (distance) C4'-P energy: -50.612 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: -131.400 (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: 433 Temperature: 1.300000 Total energy: -784.140190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.140190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.340191 (E_RNA) where: Base-Base interactions energy: -439.919 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.237 local terms energy: -207.184001 where: bonds (distance) C4'-P energy: -51.893 bonds (distance) P-C4' energy: -51.139 flat angles C4'-P-C4' energy: -51.235 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -755.618619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.618619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.818619 (E_RNA) where: Base-Base interactions energy: -416.174 where: short stacking energy: -157.501 Base-Backbone interact. energy: -1.016 local terms energy: -210.628489 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -48.717 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: -127.800 (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: 434 Temperature: 0.900000 Total energy: -1055.786659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.786659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.986659 (E_RNA) where: Base-Base interactions energy: -644.236 where: short stacking energy: -245.825 Base-Backbone interact. energy: 0.271 local terms energy: -275.021735 where: bonds (distance) C4'-P energy: -64.241 bonds (distance) P-C4' energy: -50.736 flat angles C4'-P-C4' energy: -55.697 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -67.507 Dist. restrs. and SS energy: -136.800 (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: 434 Temperature: 0.950000 Total energy: -1018.589958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.589958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.789958 (E_RNA) where: Base-Base interactions energy: -618.328 where: short stacking energy: -238.928 Base-Backbone interact. energy: -0.455 local terms energy: -263.006716 where: bonds (distance) C4'-P energy: -58.500 bonds (distance) P-C4' energy: -53.643 flat angles C4'-P-C4' energy: -58.590 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -59.463 Dist. restrs. and SS energy: -136.800 (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: 434 Temperature: 1.000000 Total energy: -996.389738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.389738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.589738 (E_RNA) where: Base-Base interactions energy: -586.412 where: short stacking energy: -238.957 Base-Backbone interact. energy: -1.081 local terms energy: -272.096843 where: bonds (distance) C4'-P energy: -56.116 bonds (distance) P-C4' energy: -54.497 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -68.094 Dist. restrs. and SS energy: -136.800 (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: 434 Temperature: 1.050000 Total energy: -916.733880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.733880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.933880 (E_RNA) where: Base-Base interactions energy: -543.481 where: short stacking energy: -221.631 Base-Backbone interact. energy: 0.673 local terms energy: -237.125736 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -55.852 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -53.521 Dist. restrs. and SS energy: -136.800 (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: 434 Temperature: 1.100000 Total energy: -849.531943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.531943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.531943 (E_RNA) where: Base-Base interactions energy: -492.573 where: short stacking energy: -200.129 Base-Backbone interact. energy: -0.766 local terms energy: -221.193118 where: bonds (distance) C4'-P energy: -50.704 bonds (distance) P-C4' energy: -49.822 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: -135.000 (S_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: 434 Temperature: 1.150000 Total energy: -848.847824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.847824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.047824 (E_RNA) where: Base-Base interactions energy: -476.020 where: short stacking energy: -199.720 Base-Backbone interact. energy: -0.291 local terms energy: -235.737089 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: -136.800 (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: 434 Temperature: 1.200000 Total energy: -805.296290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.296290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.496290 (E_RNA) where: Base-Base interactions energy: -450.219 where: short stacking energy: -180.927 Base-Backbone interact. energy: 0.196 local terms energy: -218.472944 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: -136.800 (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: 434 Temperature: 1.250000 Total energy: -787.587955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.587955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.987955 (E_RNA) where: Base-Base interactions energy: -475.181 where: short stacking energy: -173.874 Base-Backbone interact. energy: -1.347 local terms energy: -181.459974 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -40.244 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: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -747.311894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.311894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.111894 (E_RNA) where: Base-Base interactions energy: -423.019 where: short stacking energy: -171.480 Base-Backbone interact. energy: 0.005 local terms energy: -191.098377 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -724.728184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.728184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.728184 (E_RNA) where: Base-Base interactions energy: -384.661 where: short stacking energy: -151.983 Base-Backbone interact. energy: -1.707 local terms energy: -203.359943 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -56.981 flat angles C4'-P-C4' energy: -51.849 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: -135.000 (S_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: 435 Temperature: 0.900000 Total energy: -1048.258450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.258450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.258450 (E_RNA) where: Base-Base interactions energy: -632.191 where: short stacking energy: -255.377 Base-Backbone interact. energy: 1.462 local terms energy: -282.529154 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -57.083 flat angles C4'-P-C4' energy: -64.668 flat angles P-C4'-P energy: -45.970 tors. eta vs tors. theta energy: -67.937 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1002.977989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.977989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.777989 (E_RNA) where: Base-Base interactions energy: -607.967 where: short stacking energy: -239.295 Base-Backbone interact. energy: -0.074 local terms energy: -261.737631 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -66.488 Dist. restrs. and SS energy: -133.200 (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: 435 Temperature: 1.000000 Total energy: -976.999701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.999701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.199701 (E_RNA) where: Base-Base interactions energy: -588.215 where: short stacking energy: -234.182 Base-Backbone interact. energy: -1.298 local terms energy: -250.686956 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -60.279 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -56.596 Dist. restrs. and SS energy: -136.800 (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: 435 Temperature: 1.050000 Total energy: -904.908012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.908012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.908012 (E_RNA) where: Base-Base interactions energy: -531.059 where: short stacking energy: -223.233 Base-Backbone interact. energy: -1.701 local terms energy: -237.147711 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -61.367 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -63.092 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. 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: -910.268821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.268821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.468821 (E_RNA) where: Base-Base interactions energy: -536.205 where: short stacking energy: -222.363 Base-Backbone interact. energy: 3.426 local terms energy: -240.690187 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -56.184 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -844.462868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.462868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.462868 (E_RNA) where: Base-Base interactions energy: -492.296 where: short stacking energy: -194.598 Base-Backbone interact. energy: -1.195 local terms energy: -215.971297 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -838.768608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.768608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.568608 (E_RNA) where: Base-Base interactions energy: -507.392 where: short stacking energy: -196.310 Base-Backbone interact. energy: -0.808 local terms energy: -197.368983 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: -133.200 (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: 435 Temperature: 1.250000 Total energy: -797.410051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.410051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.210051 (E_RNA) where: Base-Base interactions energy: -458.433 where: short stacking energy: -180.374 Base-Backbone interact. energy: 2.777 local terms energy: -208.554553 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: -133.200 (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: 435 Temperature: 1.300000 Total energy: -774.546457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.546457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.346457 (E_RNA) where: Base-Base interactions energy: -431.889 where: short stacking energy: -176.861 Base-Backbone interact. energy: -0.976 local terms energy: -208.481328 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -712.826545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.826545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.426545 (E_RNA) where: Base-Base interactions energy: -399.663 where: short stacking energy: -152.814 Base-Backbone interact. energy: -1.392 local terms energy: -180.372156 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: -131.400 (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: 436 Temperature: 0.900000 Total energy: -1066.397184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.397184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.197184 (E_RNA) where: Base-Base interactions energy: -660.426 where: short stacking energy: -272.113 Base-Backbone interact. energy: -0.466 local terms energy: -272.305013 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -56.248 flat angles C4'-P-C4' energy: -60.814 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -75.344 Dist. restrs. and SS energy: -133.200 (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: 436 Temperature: 0.950000 Total energy: -989.423594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.423594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.623594 (E_RNA) where: Base-Base interactions energy: -594.648 where: short stacking energy: -230.159 Base-Backbone interact. energy: -0.658 local terms energy: -257.317887 where: bonds (distance) C4'-P energy: -56.874 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -58.121 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -56.833 Dist. restrs. and SS energy: -136.800 (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: 436 Temperature: 1.000000 Total energy: -988.154975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.154975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.154975 (E_RNA) where: Base-Base interactions energy: -606.788 where: short stacking energy: -241.627 Base-Backbone interact. energy: -0.147 local terms energy: -246.219556 where: bonds (distance) C4'-P energy: -52.608 bonds (distance) P-C4' energy: -55.346 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -55.941 Dist. restrs. and SS energy: -135.000 (S_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: 436 Temperature: 1.050000 Total energy: -936.460295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.460295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.460295 (E_RNA) where: Base-Base interactions energy: -539.773 where: short stacking energy: -235.380 Base-Backbone interact. energy: 0.073 local terms energy: -261.760653 where: bonds (distance) C4'-P energy: -53.506 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -80.602 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -882.216146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.216146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.616146 (E_RNA) where: Base-Base interactions energy: -516.925 where: short stacking energy: -217.666 Base-Backbone interact. energy: 0.516 local terms energy: -236.207066 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -56.721 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: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -892.590131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.590131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.590131 (E_RNA) where: Base-Base interactions energy: -524.541 where: short stacking energy: -211.456 Base-Backbone interact. energy: -0.481 local terms energy: -232.568297 where: bonds (distance) C4'-P energy: -42.144 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -777.597464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.597464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.797464 (E_RNA) where: Base-Base interactions energy: -420.693 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.235 local terms energy: -219.869482 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -52.688 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -42.587 Dist. restrs. and SS energy: -136.800 (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: 436 Temperature: 1.250000 Total energy: -762.035715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.035715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.835715 (E_RNA) where: Base-Base interactions energy: -436.673 where: short stacking energy: -167.907 Base-Backbone interact. energy: 1.577 local terms energy: -193.739597 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -745.020146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.020146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.020146 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -176.722 Base-Backbone interact. energy: 5.270 local terms energy: -190.767211 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -744.411129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.411129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.611129 (E_RNA) where: Base-Base interactions energy: -421.163 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.640 local terms energy: -185.808883 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: -136.800 (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: 437 Temperature: 0.900000 Total energy: -1048.416677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.416677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.416677 (E_RNA) where: Base-Base interactions energy: -622.922 where: short stacking energy: -254.811 Base-Backbone interact. energy: -1.127 local terms energy: -289.366989 where: bonds (distance) C4'-P energy: -45.796 bonds (distance) P-C4' energy: -60.012 flat angles C4'-P-C4' energy: -65.095 flat angles P-C4'-P energy: -45.171 tors. eta vs tors. theta energy: -73.293 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1020.130426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.130426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.330426 (E_RNA) where: Base-Base interactions energy: -618.633 where: short stacking energy: -213.017 Base-Backbone interact. energy: -1.559 local terms energy: -263.137905 where: bonds (distance) C4'-P energy: -61.031 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -56.466 Dist. restrs. and SS energy: -136.800 (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: 437 Temperature: 1.000000 Total energy: -984.603021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.603021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.803021 (E_RNA) where: Base-Base interactions energy: -598.872 where: short stacking energy: -227.678 Base-Backbone interact. energy: 0.194 local terms energy: -249.124553 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -62.575 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -906.233619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.233619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.233619 (E_RNA) where: Base-Base interactions energy: -540.733 where: short stacking energy: -219.631 Base-Backbone interact. energy: -0.637 local terms energy: -229.863162 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -57.653 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -58.833 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -899.724912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.724912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.724912 (E_RNA) where: Base-Base interactions energy: -512.006 where: short stacking energy: -213.910 Base-Backbone interact. energy: -0.865 local terms energy: -251.853405 where: bonds (distance) C4'-P energy: -54.034 bonds (distance) P-C4' energy: -54.906 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -55.796 Dist. restrs. and SS energy: -135.000 (S_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: -852.708956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.708956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.508956 (E_RNA) where: Base-Base interactions energy: -486.976 where: short stacking energy: -197.500 Base-Backbone interact. energy: -1.187 local terms energy: -231.346359 where: bonds (distance) C4'-P energy: -51.305 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -29.583 tors. eta vs tors. theta energy: -57.532 Dist. restrs. and SS energy: -133.200 (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: 437 Temperature: 1.200000 Total energy: -778.540623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.540623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.340623 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.914 local terms energy: -207.479868 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: -133.200 (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: 437 Temperature: 1.250000 Total energy: -785.850667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.850667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.850667 (E_RNA) where: Base-Base interactions energy: -457.322 where: short stacking energy: -171.829 Base-Backbone interact. energy: 1.373 local terms energy: -194.901969 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -47.024 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -744.123171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.123171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.923171 (E_RNA) where: Base-Base interactions energy: -411.635 where: short stacking energy: -157.062 Base-Backbone interact. energy: -2.483 local terms energy: -196.805555 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -751.303540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.303540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.503540 (E_RNA) where: Base-Base interactions energy: -415.052 where: short stacking energy: -175.418 Base-Backbone interact. energy: -1.835 local terms energy: -206.616566 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -51.377 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: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1037.224173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.224173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.424173 (E_RNA) where: Base-Base interactions energy: -641.884 where: short stacking energy: -254.125 Base-Backbone interact. energy: -0.536 local terms energy: -258.003866 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -58.284 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -59.128 Dist. restrs. and SS energy: -136.800 (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: 438 Temperature: 0.950000 Total energy: -1034.439709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.439709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.439709 (E_RNA) where: Base-Base interactions energy: -622.179 where: short stacking energy: -248.586 Base-Backbone interact. energy: -0.886 local terms energy: -276.374907 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -59.192 flat angles P-C4'-P energy: -43.986 tors. eta vs tors. theta energy: -73.180 Dist. restrs. and SS energy: -135.000 (S_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: -993.781262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.781262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.581262 (E_RNA) where: Base-Base interactions energy: -606.891 where: short stacking energy: -230.794 Base-Backbone interact. energy: 2.538 local terms energy: -256.228118 where: bonds (distance) C4'-P energy: -50.805 bonds (distance) P-C4' energy: -60.573 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -58.928 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -900.622461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.622461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.622461 (E_RNA) where: Base-Base interactions energy: -520.507 where: short stacking energy: -210.164 Base-Backbone interact. energy: -1.287 local terms energy: -243.828621 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -39.153 tors. eta vs tors. theta energy: -62.971 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -915.960216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.960216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.760217 (E_RNA) where: Base-Base interactions energy: -525.541 where: short stacking energy: -226.739 Base-Backbone interact. energy: -1.148 local terms energy: -256.070464 where: bonds (distance) C4'-P energy: -50.281 bonds (distance) P-C4' energy: -54.381 flat angles C4'-P-C4' energy: -58.737 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -61.503 Dist. restrs. and SS energy: -133.200 (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: -874.744388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.744388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.344388 (E_RNA) where: Base-Base interactions energy: -503.425 where: short stacking energy: -215.207 Base-Backbone interact. energy: 1.696 local terms energy: -241.615111 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -54.707 flat angles C4'-P-C4' energy: -53.957 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: -131.400 (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: 438 Temperature: 1.200000 Total energy: -808.493996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.493996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.093996 (E_RNA) where: Base-Base interactions energy: -477.355 where: short stacking energy: -190.507 Base-Backbone interact. energy: -1.005 local terms energy: -198.733797 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: -131.400 (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: 438 Temperature: 1.250000 Total energy: -808.871649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.871649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.471649 (E_RNA) where: Base-Base interactions energy: -465.187 where: short stacking energy: -186.626 Base-Backbone interact. energy: -0.217 local terms energy: -212.067537 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -784.745886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.745886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.945886 (E_RNA) where: Base-Base interactions energy: -441.656 where: short stacking energy: -176.812 Base-Backbone interact. energy: -0.093 local terms energy: -206.196717 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -51.984 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: -136.800 (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: 438 Temperature: 1.350000 Total energy: -726.202564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.202564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.202564 (E_RNA) where: Base-Base interactions energy: -412.008 where: short stacking energy: -167.714 Base-Backbone interact. energy: 2.054 local terms energy: -190.248260 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -40.396 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: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1040.079760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.079760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.279760 (E_RNA) where: Base-Base interactions energy: -623.403 where: short stacking energy: -253.713 Base-Backbone interact. energy: -2.958 local terms energy: -276.918929 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -65.042 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -65.752 Dist. restrs. and SS energy: -136.800 (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: 439 Temperature: 0.950000 Total energy: -1034.673207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.673207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.873207 (E_RNA) where: Base-Base interactions energy: -635.486 where: short stacking energy: -250.120 Base-Backbone interact. energy: -2.572 local terms energy: -259.814940 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -61.605 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -71.872 Dist. restrs. and SS energy: -136.800 (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: 439 Temperature: 1.000000 Total energy: -993.920061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.920061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.920062 (E_RNA) where: Base-Base interactions energy: -605.144 where: short stacking energy: -231.366 Base-Backbone interact. energy: -1.597 local terms energy: -252.179205 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -51.548 flat angles C4'-P-C4' energy: -58.805 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -61.394 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -889.985816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.985816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.985816 (E_RNA) where: Base-Base interactions energy: -527.724 where: short stacking energy: -212.638 Base-Backbone interact. energy: -1.287 local terms energy: -225.975278 where: bonds (distance) C4'-P energy: -53.573 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -900.578791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.578791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.378791 (E_RNA) where: Base-Base interactions energy: -533.770 where: short stacking energy: -215.181 Base-Backbone interact. energy: -0.265 local terms energy: -233.343354 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -64.986 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -58.402 Dist. restrs. and SS energy: -133.200 (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: 439 Temperature: 1.150000 Total energy: -849.330391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.330391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.330391 (E_RNA) where: Base-Base interactions energy: -497.961 where: short stacking energy: -184.269 Base-Backbone interact. energy: -0.681 local terms energy: -215.688036 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -828.984787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.984787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.984787 (E_RNA) where: Base-Base interactions energy: -489.493 where: short stacking energy: -187.160 Base-Backbone interact. energy: 0.294 local terms energy: -204.785720 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -784.344475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.344475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.344475 (E_RNA) where: Base-Base interactions energy: -414.467 where: short stacking energy: -159.081 Base-Backbone interact. energy: -2.026 local terms energy: -232.851201 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -796.190321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.190321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.990321 (E_RNA) where: Base-Base interactions energy: -438.144 where: short stacking energy: -172.954 Base-Backbone interact. energy: -0.852 local terms energy: -223.994605 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -54.854 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -733.134634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.134634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.334634 (E_RNA) where: Base-Base interactions energy: -412.746 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.193 local terms energy: -192.395636 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: -127.800 (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: 440 Temperature: 0.900000 Total energy: -1053.758488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.758488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.758488 (E_RNA) where: Base-Base interactions energy: -650.456 where: short stacking energy: -254.241 Base-Backbone interact. energy: -1.617 local terms energy: -266.685454 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -36.429 tors. eta vs tors. theta energy: -74.161 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1012.820537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.820537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.020537 (E_RNA) where: Base-Base interactions energy: -619.206 where: short stacking energy: -229.768 Base-Backbone interact. energy: -3.110 local terms energy: -253.704441 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -59.945 Dist. restrs. and SS energy: -136.800 (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: 440 Temperature: 1.000000 Total energy: -986.043864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.043864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.243864 (E_RNA) where: Base-Base interactions energy: -588.838 where: short stacking energy: -239.941 Base-Backbone interact. energy: 0.486 local terms energy: -260.891389 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -58.925 flat angles C4'-P-C4' energy: -54.590 flat angles P-C4'-P energy: -35.932 tors. eta vs tors. theta energy: -64.684 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -890.284794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.284794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.884794 (E_RNA) where: Base-Base interactions energy: -505.075 where: short stacking energy: -213.448 Base-Backbone interact. energy: -1.449 local terms energy: -252.360568 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -62.454 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -58.172 Dist. restrs. and SS energy: -131.400 (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: 440 Temperature: 1.100000 Total energy: -912.814075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.814075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.614075 (E_RNA) where: Base-Base interactions energy: -544.868 where: short stacking energy: -219.744 Base-Backbone interact. energy: -1.043 local terms energy: -233.703328 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -57.055 Dist. restrs. and SS energy: -133.200 (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: 440 Temperature: 1.150000 Total energy: -862.197584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.197584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.397584 (E_RNA) where: Base-Base interactions energy: -509.435 where: short stacking energy: -201.524 Base-Backbone interact. energy: 0.037 local terms energy: -215.999750 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -830.774388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.774388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.774388 (E_RNA) where: Base-Base interactions energy: -485.943 where: short stacking energy: -183.229 Base-Backbone interact. energy: -0.779 local terms energy: -209.052512 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -52.468 Dist. restrs. and SS energy: -135.000 (S_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: 440 Temperature: 1.250000 Total energy: -784.724562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.724562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.724562 (E_RNA) where: Base-Base interactions energy: -431.320 where: short stacking energy: -174.735 Base-Backbone interact. energy: 0.943 local terms energy: -219.347255 where: bonds (distance) C4'-P energy: -55.166 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -791.029052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.029052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.829052 (E_RNA) where: Base-Base interactions energy: -452.971 where: short stacking energy: -182.482 Base-Backbone interact. energy: -0.941 local terms energy: -203.917684 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -708.965571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.965571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.165571 (E_RNA) where: Base-Base interactions energy: -385.143 where: short stacking energy: -148.516 Base-Backbone interact. energy: -3.029 local terms energy: -192.993484 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -28.785 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: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1044.462710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.462710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.462710 (E_RNA) where: Base-Base interactions energy: -627.774 where: short stacking energy: -228.258 Base-Backbone interact. energy: -1.815 local terms energy: -279.873253 where: bonds (distance) C4'-P energy: -56.213 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -73.545 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1023.916555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.916555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.916555 (E_RNA) where: Base-Base interactions energy: -620.283 where: short stacking energy: -248.872 Base-Backbone interact. energy: -1.294 local terms energy: -267.339338 where: bonds (distance) C4'-P energy: -57.577 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -59.094 Dist. restrs. and SS energy: -135.000 (S_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: -964.339147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.339147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.139147 (E_RNA) where: Base-Base interactions energy: -569.964 where: short stacking energy: -212.943 Base-Backbone interact. energy: -2.765 local terms energy: -258.409804 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -54.230 flat angles C4'-P-C4' energy: -62.501 flat angles P-C4'-P energy: -29.584 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -918.267499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.267499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.067499 (E_RNA) where: Base-Base interactions energy: -535.428 where: short stacking energy: -218.163 Base-Backbone interact. energy: 0.015 local terms energy: -249.653585 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -59.934 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -912.733718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.733718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.733718 (E_RNA) where: Base-Base interactions energy: -521.774 where: short stacking energy: -220.642 Base-Backbone interact. energy: -0.642 local terms energy: -255.316925 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -59.181 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -66.060 Dist. restrs. and SS energy: -135.000 (S_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: -858.707571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.707571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.907571 (E_RNA) where: Base-Base interactions energy: -483.744 where: short stacking energy: -191.166 Base-Backbone interact. energy: -1.531 local terms energy: -236.633094 where: bonds (distance) C4'-P energy: -56.829 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -61.027 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -809.024452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.024452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.424452 (E_RNA) where: Base-Base interactions energy: -462.739 where: short stacking energy: -168.204 Base-Backbone interact. energy: -0.254 local terms energy: -216.430939 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: -129.600 (S_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: 441 Temperature: 1.250000 Total energy: -775.212729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.212729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.412729 (E_RNA) where: Base-Base interactions energy: -418.360 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.372 local terms energy: -219.680540 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -55.014 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -51.832 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -768.350978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.350978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.550978 (E_RNA) where: Base-Base interactions energy: -429.554 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.689 local terms energy: -210.307952 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -56.847 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -28.280 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: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -705.749138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.749138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.349138 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -167.026 Base-Backbone interact. energy: 0.324 local terms energy: -172.683281 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -37.339 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: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1050.819884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.819884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.819884 (E_RNA) where: Base-Base interactions energy: -631.877 where: short stacking energy: -259.280 Base-Backbone interact. energy: 0.949 local terms energy: -284.891997 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -57.282 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -69.265 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1029.819253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.819253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.819253 (E_RNA) where: Base-Base interactions energy: -619.927 where: short stacking energy: -230.706 Base-Backbone interact. energy: -0.704 local terms energy: -274.188602 where: bonds (distance) C4'-P energy: -58.468 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -60.699 Dist. restrs. and SS energy: -135.000 (S_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: 442 Temperature: 1.000000 Total energy: -965.519774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.519774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.319774 (E_RNA) where: Base-Base interactions energy: -572.105 where: short stacking energy: -217.506 Base-Backbone interact. energy: -1.198 local terms energy: -259.017603 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -63.676 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -56.213 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -931.763124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.763124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.163124 (E_RNA) where: Base-Base interactions energy: -545.753 where: short stacking energy: -237.104 Base-Backbone interact. energy: -0.205 local terms energy: -256.205179 where: bonds (distance) C4'-P energy: -51.039 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -71.174 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -912.748176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.748176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.548176 (E_RNA) where: Base-Base interactions energy: -534.749 where: short stacking energy: -219.512 Base-Backbone interact. energy: -1.745 local terms energy: -243.054585 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -58.631 Dist. restrs. and SS energy: -133.200 (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: 442 Temperature: 1.150000 Total energy: -830.527078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.527078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.527078 (E_RNA) where: Base-Base interactions energy: -465.592 where: short stacking energy: -186.756 Base-Backbone interact. energy: -0.497 local terms energy: -229.438063 where: bonds (distance) C4'-P energy: -52.889 bonds (distance) P-C4' energy: -53.349 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -853.907752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.907752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.907752 (E_RNA) where: Base-Base interactions energy: -481.957 where: short stacking energy: -200.274 Base-Backbone interact. energy: -0.523 local terms energy: -236.428153 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: -135.000 (S_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: -749.699634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.699634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.099634 (E_RNA) where: Base-Base interactions energy: -415.531 where: short stacking energy: -160.305 Base-Backbone interact. energy: 0.879 local terms energy: -205.447254 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: -129.600 (S_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: 442 Temperature: 1.300000 Total energy: -773.339181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.339181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.139181 (E_RNA) where: Base-Base interactions energy: -450.537 where: short stacking energy: -166.864 Base-Backbone interact. energy: 2.072 local terms energy: -191.674349 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -697.945028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.945028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.345028 (E_RNA) where: Base-Base interactions energy: -372.670 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.984 local terms energy: -203.691237 where: bonds (distance) C4'-P energy: -52.607 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -36.133 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: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1041.583412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.583412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.583412 (E_RNA) where: Base-Base interactions energy: -631.154 where: short stacking energy: -261.230 Base-Backbone interact. energy: -0.948 local terms energy: -274.481261 where: bonds (distance) C4'-P energy: -52.143 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -70.361 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1031.795973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.795973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.995973 (E_RNA) where: Base-Base interactions energy: -630.695 where: short stacking energy: -234.769 Base-Backbone interact. energy: -1.130 local terms energy: -263.170251 where: bonds (distance) C4'-P energy: -53.516 bonds (distance) P-C4' energy: -58.459 flat angles C4'-P-C4' energy: -47.569 flat angles P-C4'-P energy: -37.537 tors. eta vs tors. theta energy: -66.090 Dist. restrs. and SS energy: -136.800 (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: 443 Temperature: 1.000000 Total energy: -982.056053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.056053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.256053 (E_RNA) where: Base-Base interactions energy: -596.918 where: short stacking energy: -243.067 Base-Backbone interact. energy: 0.026 local terms energy: -248.364207 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -60.791 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -64.335 Dist. restrs. and SS energy: -136.800 (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: 443 Temperature: 1.050000 Total energy: -947.554371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.554371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.754371 (E_RNA) where: Base-Base interactions energy: -570.815 where: short stacking energy: -230.014 Base-Backbone interact. energy: -0.750 local terms energy: -239.190198 where: bonds (distance) C4'-P energy: -51.909 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -59.720 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: -136.800 (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: 443 Temperature: 1.100000 Total energy: -907.057495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.057495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.857495 (E_RNA) where: Base-Base interactions energy: -526.400 where: short stacking energy: -215.802 Base-Backbone interact. energy: -0.678 local terms energy: -246.778906 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -48.670 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -60.056 Dist. restrs. and SS energy: -133.200 (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: 443 Temperature: 1.150000 Total energy: -839.567561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.567561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.367561 (E_RNA) where: Base-Base interactions energy: -488.418 where: short stacking energy: -192.333 Base-Backbone interact. energy: -1.191 local terms energy: -216.758288 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -53.872 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: -133.200 (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: 443 Temperature: 1.200000 Total energy: -832.955742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.955742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.555742 (E_RNA) where: Base-Base interactions energy: -474.690 where: short stacking energy: -197.532 Base-Backbone interact. energy: -1.571 local terms energy: -225.295580 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: -131.400 (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: 443 Temperature: 1.250000 Total energy: -768.198112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.198112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.998113 (E_RNA) where: Base-Base interactions energy: -408.351 where: short stacking energy: -179.861 Base-Backbone interact. energy: -0.875 local terms energy: -225.772526 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -50.846 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: -133.200 (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: 443 Temperature: 1.300000 Total energy: -803.470265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.470265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.470265 (E_RNA) where: Base-Base interactions energy: -474.065 where: short stacking energy: -186.615 Base-Backbone interact. energy: -0.972 local terms energy: -193.433738 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: -135.000 (S_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: 443 Temperature: 1.350000 Total energy: -731.240021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.240021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.240021 (E_RNA) where: Base-Base interactions energy: -395.110 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.499 local terms energy: -200.630131 where: bonds (distance) C4'-P energy: -51.184 bonds (distance) P-C4' energy: -53.227 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1051.715481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.715481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.915481 (E_RNA) where: Base-Base interactions energy: -632.085 where: short stacking energy: -243.104 Base-Backbone interact. energy: -0.686 local terms energy: -282.145004 where: bonds (distance) C4'-P energy: -64.002 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -62.617 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -69.595 Dist. restrs. and SS energy: -136.800 (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: 444 Temperature: 0.950000 Total energy: -1037.081032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.081032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.081032 (E_RNA) where: Base-Base interactions energy: -629.431 where: short stacking energy: -263.903 Base-Backbone interact. energy: -0.451 local terms energy: -272.198986 where: bonds (distance) C4'-P energy: -54.303 bonds (distance) P-C4' energy: -53.037 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -75.883 Dist. restrs. and SS energy: -135.000 (S_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: 444 Temperature: 1.000000 Total energy: -985.111374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.111374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.311374 (E_RNA) where: Base-Base interactions energy: -595.028 where: short stacking energy: -241.886 Base-Backbone interact. energy: 0.067 local terms energy: -253.350322 where: bonds (distance) C4'-P energy: -56.774 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -59.748 Dist. restrs. and SS energy: -136.800 (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: 444 Temperature: 1.050000 Total energy: -944.525663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.525663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.525663 (E_RNA) where: Base-Base interactions energy: -568.936 where: short stacking energy: -227.196 Base-Backbone interact. energy: 2.106 local terms energy: -242.695443 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -56.450 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -64.131 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -883.441344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.441344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.241344 (E_RNA) where: Base-Base interactions energy: -507.651 where: short stacking energy: -205.807 Base-Backbone interact. energy: -0.423 local terms energy: -242.167121 where: bonds (distance) C4'-P energy: -55.106 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -59.936 Dist. restrs. and SS energy: -133.200 (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: 444 Temperature: 1.150000 Total energy: -832.292673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.292673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.492673 (E_RNA) where: Base-Base interactions energy: -485.085 where: short stacking energy: -186.690 Base-Backbone interact. energy: -0.078 local terms energy: -210.329925 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -839.623336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.623336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.623336 (E_RNA) where: Base-Base interactions energy: -462.340 where: short stacking energy: -194.628 Base-Backbone interact. energy: -1.121 local terms energy: -241.162369 where: bonds (distance) C4'-P energy: -50.620 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -39.796 tors. eta vs tors. theta energy: -56.297 Dist. restrs. and SS energy: -135.000 (S_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: 444 Temperature: 1.250000 Total energy: -752.486930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.486930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.686930 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -159.989 Base-Backbone interact. energy: -1.094 local terms energy: -192.803588 where: bonds (distance) C4'-P energy: -55.999 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: -136.800 (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: 444 Temperature: 1.300000 Total energy: -789.319921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.319921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.119921 (E_RNA) where: Base-Base interactions energy: -447.585 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.897 local terms energy: -207.638588 where: bonds (distance) C4'-P energy: -53.020 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -744.451038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.451038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.451038 (E_RNA) where: Base-Base interactions energy: -405.860 where: short stacking energy: -144.919 Base-Backbone interact. energy: -0.646 local terms energy: -202.944338 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1051.462114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.462114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.662114 (E_RNA) where: Base-Base interactions energy: -652.940 where: short stacking energy: -248.332 Base-Backbone interact. energy: -0.915 local terms energy: -260.807306 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -51.807 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -63.870 Dist. restrs. and SS energy: -136.800 (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: 445 Temperature: 0.950000 Total energy: -1011.520914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.520914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.720914 (E_RNA) where: Base-Base interactions energy: -626.189 where: short stacking energy: -232.338 Base-Backbone interact. energy: -0.313 local terms energy: -248.218741 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -52.286 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -56.342 Dist. restrs. and SS energy: -136.800 (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: 445 Temperature: 1.000000 Total energy: -1033.416902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.416902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.416902 (E_RNA) where: Base-Base interactions energy: -636.030 where: short stacking energy: -254.853 Base-Backbone interact. energy: 2.356 local terms energy: -264.743248 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -58.723 flat angles C4'-P-C4' energy: -52.234 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -73.938 Dist. restrs. and SS energy: -135.000 (S_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: 445 Temperature: 1.050000 Total energy: -942.772666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.772666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.372666 (E_RNA) where: Base-Base interactions energy: -559.476 where: short stacking energy: -227.722 Base-Backbone interact. energy: -1.612 local terms energy: -250.284601 where: bonds (distance) C4'-P energy: -59.948 bonds (distance) P-C4' energy: -48.352 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -57.311 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -888.794597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.794597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.594597 (E_RNA) where: Base-Base interactions energy: -523.058 where: short stacking energy: -225.317 Base-Backbone interact. energy: -1.030 local terms energy: -231.506966 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -63.055 Dist. restrs. and SS energy: -133.200 (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: 445 Temperature: 1.150000 Total energy: -858.200028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.200028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.800028 (E_RNA) where: Base-Base interactions energy: -487.873 where: short stacking energy: -191.403 Base-Backbone interact. energy: -0.934 local terms energy: -237.992360 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -64.528 Dist. restrs. and SS energy: -131.400 (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: 445 Temperature: 1.200000 Total energy: -823.951187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.951187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.951187 (E_RNA) where: Base-Base interactions energy: -469.591 where: short stacking energy: -188.682 Base-Backbone interact. energy: -0.637 local terms energy: -218.723250 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -39.267 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -777.759306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.759306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.559306 (E_RNA) where: Base-Base interactions energy: -448.504 where: short stacking energy: -177.692 Base-Backbone interact. energy: -0.578 local terms energy: -204.476907 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: -124.200 (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: 445 Temperature: 1.300000 Total energy: -762.790288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.790288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.590288 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -162.519 Base-Backbone interact. energy: -1.005 local terms energy: -189.980995 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -734.781771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.781771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.381771 (E_RNA) where: Base-Base interactions energy: -399.334 where: short stacking energy: -157.668 Base-Backbone interact. energy: 1.357 local terms energy: -205.404384 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1044.007156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.007156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.007156 (E_RNA) where: Base-Base interactions energy: -632.962 where: short stacking energy: -253.031 Base-Backbone interact. energy: 0.516 local terms energy: -276.560939 where: bonds (distance) C4'-P energy: -57.297 bonds (distance) P-C4' energy: -54.958 flat angles C4'-P-C4' energy: -64.690 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -61.701 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1006.994052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.994052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.994052 (E_RNA) where: Base-Base interactions energy: -611.515 where: short stacking energy: -232.241 Base-Backbone interact. energy: -0.450 local terms energy: -260.028868 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -53.293 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -40.018 tors. eta vs tors. theta energy: -61.115 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1030.861464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.861464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.061464 (E_RNA) where: Base-Base interactions energy: -629.717 where: short stacking energy: -243.909 Base-Backbone interact. energy: -2.605 local terms energy: -261.739521 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -54.973 flat angles C4'-P-C4' energy: -59.943 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -61.895 Dist. restrs. and SS energy: -136.800 (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: 446 Temperature: 1.050000 Total energy: -935.595949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.595949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.595949 (E_RNA) where: Base-Base interactions energy: -534.807 where: short stacking energy: -233.027 Base-Backbone interact. energy: -0.804 local terms energy: -264.985428 where: bonds (distance) C4'-P energy: -53.953 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -55.993 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -66.361 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -925.401634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.401634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.601634 (E_RNA) where: Base-Base interactions energy: -536.487 where: short stacking energy: -231.892 Base-Backbone interact. energy: 3.430 local terms energy: -255.544699 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -60.406 flat angles P-C4'-P energy: -38.794 tors. eta vs tors. theta energy: -68.491 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -869.511998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.511998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.311998 (E_RNA) where: Base-Base interactions energy: -495.651 where: short stacking energy: -212.825 Base-Backbone interact. energy: -0.600 local terms energy: -240.060720 where: bonds (distance) C4'-P energy: -55.591 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -60.899 Dist. restrs. and SS energy: -133.200 (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: 446 Temperature: 1.200000 Total energy: -839.366510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.366510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.366510 (E_RNA) where: Base-Base interactions energy: -499.529 where: short stacking energy: -194.133 Base-Backbone interact. energy: -0.042 local terms energy: -204.794785 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: -135.000 (S_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: 446 Temperature: 1.250000 Total energy: -796.701810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.701810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.501810 (E_RNA) where: Base-Base interactions energy: -455.580 where: short stacking energy: -168.269 Base-Backbone interact. energy: -1.599 local terms energy: -206.322350 where: bonds (distance) C4'-P energy: -44.488 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -42.848 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -776.212285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.212285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.012285 (E_RNA) where: Base-Base interactions energy: -446.614 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.093 local terms energy: -196.305827 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: -133.200 (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: 446 Temperature: 1.350000 Total energy: -723.089167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.089167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.889167 (E_RNA) where: Base-Base interactions energy: -394.243 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.758 local terms energy: -194.888622 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: -133.200 (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: 447 Temperature: 0.900000 Total energy: -1036.237682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.237682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.237682 (E_RNA) where: Base-Base interactions energy: -608.175 where: short stacking energy: -242.676 Base-Backbone interact. energy: -1.556 local terms energy: -291.506243 where: bonds (distance) C4'-P energy: -52.811 bonds (distance) P-C4' energy: -61.697 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -69.351 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1024.359545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.359545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.559545 (E_RNA) where: Base-Base interactions energy: -611.963 where: short stacking energy: -249.648 Base-Backbone interact. energy: -1.358 local terms energy: -274.238981 where: bonds (distance) C4'-P energy: -55.059 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -59.304 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -70.573 Dist. restrs. and SS energy: -136.800 (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: 447 Temperature: 1.000000 Total energy: -994.025861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.025861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.825861 (E_RNA) where: Base-Base interactions energy: -582.621 where: short stacking energy: -242.245 Base-Backbone interact. energy: -0.514 local terms energy: -277.691099 where: bonds (distance) C4'-P energy: -53.048 bonds (distance) P-C4' energy: -57.724 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -68.854 Dist. restrs. and SS energy: -133.200 (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: 447 Temperature: 1.050000 Total energy: -965.408918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.408918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.608918 (E_RNA) where: Base-Base interactions energy: -559.504 where: short stacking energy: -232.314 Base-Backbone interact. energy: -1.233 local terms energy: -267.871583 where: bonds (distance) C4'-P energy: -60.107 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -73.820 Dist. restrs. and SS energy: -136.800 (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: 447 Temperature: 1.100000 Total energy: -916.791617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.791617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.991617 (E_RNA) where: Base-Base interactions energy: -522.439 where: short stacking energy: -210.074 Base-Backbone interact. energy: -0.407 local terms energy: -257.146226 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -62.863 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -830.597221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.597221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.397221 (E_RNA) where: Base-Base interactions energy: -473.064 where: short stacking energy: -197.352 Base-Backbone interact. energy: -0.741 local terms energy: -223.592666 where: bonds (distance) C4'-P energy: -47.959 bonds (distance) P-C4' energy: -49.208 flat angles C4'-P-C4' energy: -62.436 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: -133.200 (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: 447 Temperature: 1.200000 Total energy: -827.864877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.864877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.864877 (E_RNA) where: Base-Base interactions energy: -475.968 where: short stacking energy: -200.806 Base-Backbone interact. energy: -1.045 local terms energy: -215.851301 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -53.722 Dist. restrs. and SS energy: -135.000 (S_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: 447 Temperature: 1.250000 Total energy: -785.202558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.202558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.402558 (E_RNA) where: Base-Base interactions energy: -437.842 where: short stacking energy: -175.748 Base-Backbone interact. energy: 2.689 local terms energy: -213.249644 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -49.455 flat angles P-C4'-P energy: -43.263 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: -136.800 (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: 447 Temperature: 1.300000 Total energy: -765.714586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.714586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.714586 (E_RNA) where: Base-Base interactions energy: -438.969 where: short stacking energy: -179.694 Base-Backbone interact. energy: 1.609 local terms energy: -202.354857 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -51.386 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: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -696.036238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.036238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.036238 (E_RNA) where: Base-Base interactions energy: -361.544 where: short stacking energy: -139.622 Base-Backbone interact. energy: -0.390 local terms energy: -208.102354 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -61.238 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -26.855 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: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1014.366006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.366006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.166006 (E_RNA) where: Base-Base interactions energy: -610.565 where: short stacking energy: -225.788 Base-Backbone interact. energy: 1.332 local terms energy: -271.933209 where: bonds (distance) C4'-P energy: -57.871 bonds (distance) P-C4' energy: -58.893 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -57.768 Dist. restrs. and SS energy: -133.200 (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: 448 Temperature: 0.950000 Total energy: -1017.735944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.735944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.735944 (E_RNA) where: Base-Base interactions energy: -622.296 where: short stacking energy: -238.735 Base-Backbone interact. energy: 2.396 local terms energy: -262.835932 where: bonds (distance) C4'-P energy: -53.567 bonds (distance) P-C4' energy: -53.204 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -69.818 Dist. restrs. and SS energy: -135.000 (S_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: 448 Temperature: 1.000000 Total energy: -999.602746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.602746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.802746 (E_RNA) where: Base-Base interactions energy: -597.526 where: short stacking energy: -235.182 Base-Backbone interact. energy: -0.947 local terms energy: -264.329552 where: bonds (distance) C4'-P energy: -49.454 bonds (distance) P-C4' energy: -57.122 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -61.247 Dist. restrs. and SS energy: -136.800 (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: 448 Temperature: 1.050000 Total energy: -958.438221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.438221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.438221 (E_RNA) where: Base-Base interactions energy: -578.761 where: short stacking energy: -240.815 Base-Backbone interact. energy: -1.498 local terms energy: -243.178779 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -69.864 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -939.143775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.143775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.143775 (E_RNA) where: Base-Base interactions energy: -564.650 where: short stacking energy: -230.823 Base-Backbone interact. energy: -0.299 local terms energy: -239.194838 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -53.194 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -61.095 Dist. restrs. and SS energy: -135.000 (S_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: 448 Temperature: 1.150000 Total energy: -858.799123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.799123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.599123 (E_RNA) where: Base-Base interactions energy: -493.538 where: short stacking energy: -218.515 Base-Backbone interact. energy: -0.447 local terms energy: -231.613901 where: bonds (distance) C4'-P energy: -51.636 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -55.273 Dist. restrs. and SS energy: -133.200 (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: 448 Temperature: 1.200000 Total energy: -831.467951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.467951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.867951 (E_RNA) where: Base-Base interactions energy: -478.141 where: short stacking energy: -201.649 Base-Backbone interact. energy: -1.939 local terms energy: -221.787945 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -49.692 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: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -775.809039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.809039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.409039 (E_RNA) where: Base-Base interactions energy: -453.182 where: short stacking energy: -179.902 Base-Backbone interact. energy: -0.038 local terms energy: -191.188604 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: -131.400 (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: 448 Temperature: 1.300000 Total energy: -784.353147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.353147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.153147 (E_RNA) where: Base-Base interactions energy: -444.537 where: short stacking energy: -173.755 Base-Backbone interact. energy: 1.549 local terms energy: -208.165163 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -37.713 flat angles C4'-P-C4' energy: -48.970 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: -133.200 (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: 448 Temperature: 1.350000 Total energy: -714.784876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.784876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.784876 (E_RNA) where: Base-Base interactions energy: -421.871 where: short stacking energy: -167.254 Base-Backbone interact. energy: -0.091 local terms energy: -166.823685 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1014.982648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.982648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.982648 (E_RNA) where: Base-Base interactions energy: -614.884 where: short stacking energy: -244.262 Base-Backbone interact. energy: -1.776 local terms energy: -263.323061 where: bonds (distance) C4'-P energy: -50.992 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -57.794 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -63.245 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1021.645106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.645106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.645107 (E_RNA) where: Base-Base interactions energy: -604.418 where: short stacking energy: -236.495 Base-Backbone interact. energy: -2.496 local terms energy: -279.731050 where: bonds (distance) C4'-P energy: -57.489 bonds (distance) P-C4' energy: -56.026 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -38.987 tors. eta vs tors. theta energy: -68.588 Dist. restrs. and SS energy: -135.000 (S_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: 449 Temperature: 1.000000 Total energy: -1000.101868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.101868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.301868 (E_RNA) where: Base-Base interactions energy: -598.475 where: short stacking energy: -239.326 Base-Backbone interact. energy: -2.628 local terms energy: -262.199107 where: bonds (distance) C4'-P energy: -55.001 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -56.196 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -66.274 Dist. restrs. and SS energy: -136.800 (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: 449 Temperature: 1.050000 Total energy: -941.735023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.735023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.935023 (E_RNA) where: Base-Base interactions energy: -569.310 where: short stacking energy: -223.788 Base-Backbone interact. energy: -0.532 local terms energy: -235.092365 where: bonds (distance) C4'-P energy: -37.277 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -60.699 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -53.222 Dist. restrs. and SS energy: -136.800 (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: 449 Temperature: 1.100000 Total energy: -924.912407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.912407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.512407 (E_RNA) where: Base-Base interactions energy: -548.940 where: short stacking energy: -224.335 Base-Backbone interact. energy: -1.086 local terms energy: -243.486522 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -61.767 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -859.048382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.048382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.848382 (E_RNA) where: Base-Base interactions energy: -484.411 where: short stacking energy: -205.252 Base-Backbone interact. energy: -3.281 local terms energy: -238.156469 where: bonds (distance) C4'-P energy: -53.261 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -49.460 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -53.378 Dist. restrs. and SS energy: -133.200 (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: 449 Temperature: 1.200000 Total energy: -827.245510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.245510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.245510 (E_RNA) where: Base-Base interactions energy: -479.429 where: short stacking energy: -183.811 Base-Backbone interact. energy: 5.882 local terms energy: -218.698053 where: bonds (distance) C4'-P energy: -48.517 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: -135.000 (S_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: 449 Temperature: 1.250000 Total energy: -759.601081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.601081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.601081 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.039 local terms energy: -196.900608 where: bonds (distance) C4'-P energy: -50.435 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: -135.000 (S_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: 449 Temperature: 1.300000 Total energy: -751.365072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.365072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.365072 (E_RNA) where: Base-Base interactions energy: -416.979 where: short stacking energy: -145.902 Base-Backbone interact. energy: 1.073 local terms energy: -200.459257 where: bonds (distance) C4'-P energy: -47.045 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: -135.000 (S_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: 449 Temperature: 1.350000 Total energy: -724.179156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.179156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.579156 (E_RNA) where: Base-Base interactions energy: -416.461 where: short stacking energy: -171.038 Base-Backbone interact. energy: 0.151 local terms energy: -178.269361 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -22.237 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: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1031.472096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.472096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.472096 (E_RNA) where: Base-Base interactions energy: -633.116 where: short stacking energy: -242.879 Base-Backbone interact. energy: -0.379 local terms energy: -262.976696 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -50.485 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -66.574 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1027.044895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.044895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.244895 (E_RNA) where: Base-Base interactions energy: -615.590 where: short stacking energy: -235.793 Base-Backbone interact. energy: 0.077 local terms energy: -274.731963 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -61.533 flat angles C4'-P-C4' energy: -63.146 flat angles P-C4'-P energy: -34.972 tors. eta vs tors. theta energy: -68.422 Dist. restrs. and SS energy: -136.800 (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: 450 Temperature: 1.000000 Total energy: -995.686036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.686036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.886036 (E_RNA) where: Base-Base interactions energy: -583.197 where: short stacking energy: -226.487 Base-Backbone interact. energy: 0.564 local terms energy: -276.252732 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -58.957 flat angles C4'-P-C4' energy: -57.443 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: -136.800 (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: 450 Temperature: 1.050000 Total energy: -939.197942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.197942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.997942 (E_RNA) where: Base-Base interactions energy: -556.398 where: short stacking energy: -220.413 Base-Backbone interact. energy: 4.823 local terms energy: -254.423456 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -61.066 flat angles P-C4'-P energy: -40.350 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -855.746590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.746590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.946590 (E_RNA) where: Base-Base interactions energy: -481.274 where: short stacking energy: -192.157 Base-Backbone interact. energy: -1.309 local terms energy: -236.363323 where: bonds (distance) C4'-P energy: -52.012 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -51.168 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: -136.800 (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: 450 Temperature: 1.150000 Total energy: -886.822322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.822322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.222322 (E_RNA) where: Base-Base interactions energy: -510.144 where: short stacking energy: -211.481 Base-Backbone interact. energy: -0.259 local terms energy: -246.819248 where: bonds (distance) C4'-P energy: -49.317 bonds (distance) P-C4' energy: -55.646 flat angles C4'-P-C4' energy: -53.390 flat angles P-C4'-P energy: -26.888 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: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -786.061554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.061554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.861554 (E_RNA) where: Base-Base interactions energy: -429.976 where: short stacking energy: -168.798 Base-Backbone interact. energy: 0.591 local terms energy: -223.476334 where: bonds (distance) C4'-P energy: -57.308 bonds (distance) P-C4' energy: -53.237 flat angles C4'-P-C4' energy: -48.753 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: -133.200 (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: 450 Temperature: 1.250000 Total energy: -809.623286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.623286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.023286 (E_RNA) where: Base-Base interactions energy: -473.422 where: short stacking energy: -196.601 Base-Backbone interact. energy: -1.945 local terms energy: -204.656470 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: -129.600 (S_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: 450 Temperature: 1.300000 Total energy: -748.466707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.466707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.066707 (E_RNA) where: Base-Base interactions energy: -420.677 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.846 local terms energy: -204.543402 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -47.067 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -27.714 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: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -723.559236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.559236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.759236 (E_RNA) where: Base-Base interactions energy: -393.496 where: short stacking energy: -145.112 Base-Backbone interact. energy: 0.452 local terms energy: -193.715211 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: -136.800 (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: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1040.295570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.295570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.295570 (E_RNA) where: Base-Base interactions energy: -628.933 where: short stacking energy: -255.747 Base-Backbone interact. energy: -0.616 local terms energy: -275.746863 where: bonds (distance) C4'-P energy: -51.375 bonds (distance) P-C4' energy: -62.800 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -66.088 Dist. restrs. and SS energy: -135.000 (S_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: 451 Temperature: 0.950000 Total energy: -999.915349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.915349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.915349 (E_RNA) where: Base-Base interactions energy: -587.053 where: short stacking energy: -245.669 Base-Backbone interact. energy: -0.276 local terms energy: -277.586859 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -63.673 flat angles C4'-P-C4' energy: -60.955 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -65.252 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1012.737695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.737695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.937695 (E_RNA) where: Base-Base interactions energy: -606.907 where: short stacking energy: -244.937 Base-Backbone interact. energy: -1.375 local terms energy: -267.655826 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -51.365 flat angles C4'-P-C4' energy: -58.228 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -60.545 Dist. restrs. and SS energy: -136.800 (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: 451 Temperature: 1.050000 Total energy: -945.019055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.019055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.219055 (E_RNA) where: Base-Base interactions energy: -561.984 where: short stacking energy: -220.838 Base-Backbone interact. energy: -1.174 local terms energy: -245.060946 where: bonds (distance) C4'-P energy: -54.674 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: -136.800 (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: 451 Temperature: 1.100000 Total energy: -843.987287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.987287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.987287 (E_RNA) where: Base-Base interactions energy: -495.545 where: short stacking energy: -182.525 Base-Backbone interact. energy: -0.795 local terms energy: -212.646776 where: bonds (distance) C4'-P energy: -50.428 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: -135.000 (S_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: 451 Temperature: 1.150000 Total energy: -816.025047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.025047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.825047 (E_RNA) where: Base-Base interactions energy: -448.081 where: short stacking energy: -185.578 Base-Backbone interact. energy: -0.270 local terms energy: -234.473846 where: bonds (distance) C4'-P energy: -54.533 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: -133.200 (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: 451 Temperature: 1.200000 Total energy: -851.041748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.041748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.841748 (E_RNA) where: Base-Base interactions energy: -487.283 where: short stacking energy: -194.233 Base-Backbone interact. energy: -0.456 local terms energy: -230.102223 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: -133.200 (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: 451 Temperature: 1.250000 Total energy: -813.133587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.133587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.933587 (E_RNA) where: Base-Base interactions energy: -466.244 where: short stacking energy: -170.424 Base-Backbone interact. energy: 0.174 local terms energy: -213.863553 where: bonds (distance) C4'-P energy: -54.504 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: -133.200 (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: 451 Temperature: 1.300000 Total energy: -740.179046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.179046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.179046 (E_RNA) where: Base-Base interactions energy: -416.325 where: short stacking energy: -159.774 Base-Backbone interact. energy: -1.354 local terms energy: -187.500141 where: bonds (distance) C4'-P energy: -48.075 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -26.557 Dist. restrs. and SS energy: -135.000 (S_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: 451 Temperature: 1.350000 Total energy: -723.395608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.395608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.795608 (E_RNA) where: Base-Base interactions energy: -392.364 where: short stacking energy: -137.966 Base-Backbone interact. energy: 0.436 local terms energy: -201.867585 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -30.866 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: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1035.586074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.586074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.186074 (E_RNA) where: Base-Base interactions energy: -635.026 where: short stacking energy: -243.703 Base-Backbone interact. energy: -1.351 local terms energy: -267.808356 where: bonds (distance) C4'-P energy: -58.250 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -63.915 Dist. restrs. and SS energy: -131.400 (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: 452 Temperature: 0.950000 Total energy: -1020.141343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.141343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.341343 (E_RNA) where: Base-Base interactions energy: -609.779 where: short stacking energy: -229.355 Base-Backbone interact. energy: 1.349 local terms energy: -274.911780 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -67.741 Dist. restrs. and SS energy: -136.800 (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: 452 Temperature: 1.000000 Total energy: -986.189058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.189058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.989058 (E_RNA) where: Base-Base interactions energy: -596.163 where: short stacking energy: -255.270 Base-Backbone interact. energy: 0.121 local terms energy: -256.946928 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -56.172 flat angles P-C4'-P energy: -39.318 tors. eta vs tors. theta energy: -65.339 Dist. restrs. and SS energy: -133.200 (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: 452 Temperature: 1.050000 Total energy: -954.994402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.994402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.794402 (E_RNA) where: Base-Base interactions energy: -564.577 where: short stacking energy: -223.119 Base-Backbone interact. energy: -1.117 local terms energy: -256.099880 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -892.561676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.561676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.561676 (E_RNA) where: Base-Base interactions energy: -534.195 where: short stacking energy: -227.316 Base-Backbone interact. energy: 5.083 local terms energy: -228.450336 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -52.853 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -59.372 Dist. restrs. and SS energy: -135.000 (S_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: 452 Temperature: 1.150000 Total energy: -841.486697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.486697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.286697 (E_RNA) where: Base-Base interactions energy: -484.842 where: short stacking energy: -199.885 Base-Backbone interact. energy: -1.122 local terms energy: -222.323417 where: bonds (distance) C4'-P energy: -52.132 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: -133.200 (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: 452 Temperature: 1.200000 Total energy: -899.489275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.489275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.489275 (E_RNA) where: Base-Base interactions energy: -514.096 where: short stacking energy: -208.900 Base-Backbone interact. energy: -0.283 local terms energy: -250.111002 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -802.649799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.649799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.649799 (E_RNA) where: Base-Base interactions energy: -445.548 where: short stacking energy: -175.916 Base-Backbone interact. energy: 0.675 local terms energy: -222.776575 where: bonds (distance) C4'-P energy: -55.236 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: -135.000 (S_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: 452 Temperature: 1.300000 Total energy: -707.193448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.193448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.793448 (E_RNA) where: Base-Base interactions energy: -390.304 where: short stacking energy: -145.662 Base-Backbone interact. energy: 8.585 local terms energy: -194.074768 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -707.132213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.132213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.732213 (E_RNA) where: Base-Base interactions energy: -385.025 where: short stacking energy: -153.493 Base-Backbone interact. energy: 4.482 local terms energy: -195.188995 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1011.259026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.259026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.459026 (E_RNA) where: Base-Base interactions energy: -612.746 where: short stacking energy: -240.151 Base-Backbone interact. energy: -0.633 local terms energy: -261.079880 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -58.653 flat angles C4'-P-C4' energy: -51.960 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -61.252 Dist. restrs. and SS energy: -136.800 (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: 453 Temperature: 0.950000 Total energy: -1022.913426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.913426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.113426 (E_RNA) where: Base-Base interactions energy: -599.843 where: short stacking energy: -255.637 Base-Backbone interact. energy: -1.163 local terms energy: -285.107297 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -50.631 tors. eta vs tors. theta energy: -70.913 Dist. restrs. and SS energy: -136.800 (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: 453 Temperature: 1.000000 Total energy: -988.512816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.512816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.712816 (E_RNA) where: Base-Base interactions energy: -599.390 where: short stacking energy: -227.861 Base-Backbone interact. energy: 0.407 local terms energy: -252.730260 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -60.993 Dist. restrs. and SS energy: -136.800 (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: 453 Temperature: 1.050000 Total energy: -931.740169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.740169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.740169 (E_RNA) where: Base-Base interactions energy: -556.804 where: short stacking energy: -214.584 Base-Backbone interact. energy: 2.850 local terms energy: -242.785940 where: bonds (distance) C4'-P energy: -53.672 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -55.403 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -855.623439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.623439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.623439 (E_RNA) where: Base-Base interactions energy: -492.549 where: short stacking energy: -190.744 Base-Backbone interact. energy: 1.351 local terms energy: -229.425483 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -46.043 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -894.793364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.793364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.393364 (E_RNA) where: Base-Base interactions energy: -526.201 where: short stacking energy: -222.614 Base-Backbone interact. energy: 2.709 local terms energy: -239.901496 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -67.328 Dist. restrs. and SS energy: -131.400 (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: 453 Temperature: 1.200000 Total energy: -843.605785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.605785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.005785 (E_RNA) where: Base-Base interactions energy: -497.376 where: short stacking energy: -198.568 Base-Backbone interact. energy: -2.253 local terms energy: -214.376443 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -46.839 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: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -777.539554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.539554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.139554 (E_RNA) where: Base-Base interactions energy: -440.948 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.196 local terms energy: -204.995632 where: bonds (distance) C4'-P energy: -47.910 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: -131.400 (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: 453 Temperature: 1.300000 Total energy: -768.583263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.583263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.183263 (E_RNA) where: Base-Base interactions energy: -422.218 where: short stacking energy: -158.675 Base-Backbone interact. energy: 3.604 local terms energy: -218.568701 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -47.268 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -704.201750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.201750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.401750 (E_RNA) where: Base-Base interactions energy: -391.864 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.228 local terms energy: -193.309822 where: bonds (distance) C4'-P energy: -53.756 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -24.593 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: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1032.334494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.334494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.534494 (E_RNA) where: Base-Base interactions energy: -617.450 where: short stacking energy: -244.846 Base-Backbone interact. energy: -2.975 local terms energy: -275.109202 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -62.335 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -67.275 Dist. restrs. and SS energy: -136.800 (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: 454 Temperature: 0.950000 Total energy: -1029.520892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.520892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.720892 (E_RNA) where: Base-Base interactions energy: -621.972 where: short stacking energy: -234.240 Base-Backbone interact. energy: -2.612 local terms energy: -268.136353 where: bonds (distance) C4'-P energy: -51.038 bonds (distance) P-C4' energy: -53.871 flat angles C4'-P-C4' energy: -62.499 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -64.813 Dist. restrs. and SS energy: -136.800 (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: 454 Temperature: 1.000000 Total energy: -966.540020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.540020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.740020 (E_RNA) where: Base-Base interactions energy: -572.930 where: short stacking energy: -223.635 Base-Backbone interact. energy: 0.093 local terms energy: -256.903197 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -42.784 tors. eta vs tors. theta energy: -58.055 Dist. restrs. and SS energy: -136.800 (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: 454 Temperature: 1.050000 Total energy: -983.367779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.367779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.367779 (E_RNA) where: Base-Base interactions energy: -600.568 where: short stacking energy: -232.986 Base-Backbone interact. energy: -2.596 local terms energy: -245.204136 where: bonds (distance) C4'-P energy: -55.831 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -61.825 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -61.847 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -914.242887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.242887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.442887 (E_RNA) where: Base-Base interactions energy: -523.103 where: short stacking energy: -231.849 Base-Backbone interact. energy: -1.385 local terms energy: -252.955078 where: bonds (distance) C4'-P energy: -54.580 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -58.141 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -66.906 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -859.710567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.710567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.510567 (E_RNA) where: Base-Base interactions energy: -487.565 where: short stacking energy: -202.905 Base-Backbone interact. energy: -0.271 local terms energy: -238.674857 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -37.082 tors. eta vs tors. theta energy: -55.370 Dist. restrs. and SS energy: -133.200 (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: 454 Temperature: 1.200000 Total energy: -791.629319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.629319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.429319 (E_RNA) where: Base-Base interactions energy: -466.513 where: short stacking energy: -179.486 Base-Backbone interact. energy: -1.281 local terms energy: -190.635149 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: -133.200 (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: 454 Temperature: 1.250000 Total energy: -812.213702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.213702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.413702 (E_RNA) where: Base-Base interactions energy: -477.768 where: short stacking energy: -183.243 Base-Backbone interact. energy: 0.440 local terms energy: -198.086478 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -767.443686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.443686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.243686 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -167.350 Base-Backbone interact. energy: -1.012 local terms energy: -209.883568 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: -133.200 (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: 454 Temperature: 1.350000 Total energy: -736.180363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.180363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.780363 (E_RNA) where: Base-Base interactions energy: -436.659 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.109 local terms energy: -168.013103 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1030.249221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.249221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.449221 (E_RNA) where: Base-Base interactions energy: -629.263 where: short stacking energy: -233.674 Base-Backbone interact. energy: 0.319 local terms energy: -264.505524 where: bonds (distance) C4'-P energy: -58.424 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -69.939 Dist. restrs. and SS energy: -136.800 (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: 455 Temperature: 0.950000 Total energy: -1038.154369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.154369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.354369 (E_RNA) where: Base-Base interactions energy: -640.798 where: short stacking energy: -247.617 Base-Backbone interact. energy: -1.817 local terms energy: -258.739278 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -54.863 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -66.335 Dist. restrs. and SS energy: -136.800 (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: 455 Temperature: 1.000000 Total energy: -967.741398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.741398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.341398 (E_RNA) where: Base-Base interactions energy: -585.059 where: short stacking energy: -224.652 Base-Backbone interact. energy: 1.104 local terms energy: -252.386648 where: bonds (distance) C4'-P energy: -54.382 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -54.703 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -60.976 Dist. restrs. and SS energy: -131.400 (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: 455 Temperature: 1.050000 Total energy: -985.282085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.282085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.482085 (E_RNA) where: Base-Base interactions energy: -589.754 where: short stacking energy: -235.676 Base-Backbone interact. energy: -0.306 local terms energy: -258.422589 where: bonds (distance) C4'-P energy: -51.283 bonds (distance) P-C4' energy: -54.169 flat angles C4'-P-C4' energy: -64.949 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -62.795 Dist. restrs. and SS energy: -136.800 (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: 455 Temperature: 1.100000 Total energy: -906.340878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.340878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.340878 (E_RNA) where: Base-Base interactions energy: -513.978 where: short stacking energy: -216.766 Base-Backbone interact. energy: -1.251 local terms energy: -256.112531 where: bonds (distance) C4'-P energy: -57.630 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -61.698 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -856.299353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.299353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.699353 (E_RNA) where: Base-Base interactions energy: -489.162 where: short stacking energy: -205.587 Base-Backbone interact. energy: -0.309 local terms energy: -237.228656 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -58.243 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -49.341 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: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -837.538254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.538254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.538254 (E_RNA) where: Base-Base interactions energy: -465.360 where: short stacking energy: -190.668 Base-Backbone interact. energy: -1.710 local terms energy: -235.467783 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -55.563 flat angles C4'-P-C4' energy: -57.803 flat angles P-C4'-P energy: -34.759 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: -135.000 (S_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: 455 Temperature: 1.250000 Total energy: -810.178454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.178454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.778454 (E_RNA) where: Base-Base interactions energy: -476.514 where: short stacking energy: -182.495 Base-Backbone interact. energy: 0.669 local terms energy: -202.933131 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: -131.400 (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: 455 Temperature: 1.300000 Total energy: -775.409024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.409024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.409024 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -175.978 Base-Backbone interact. energy: -0.010 local terms energy: -212.281179 where: bonds (distance) C4'-P energy: -55.403 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: -135.000 (S_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: 455 Temperature: 1.350000 Total energy: -718.730193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.730193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.530193 (E_RNA) where: Base-Base interactions energy: -412.512 where: short stacking energy: -169.504 Base-Backbone interact. energy: 0.699 local terms energy: -173.718036 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1041.357962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.357962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.557962 (E_RNA) where: Base-Base interactions energy: -622.767 where: short stacking energy: -265.062 Base-Backbone interact. energy: -1.221 local terms energy: -280.570012 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -57.017 flat angles C4'-P-C4' energy: -56.305 flat angles P-C4'-P energy: -42.836 tors. eta vs tors. theta energy: -78.693 Dist. restrs. and SS energy: -136.800 (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: 456 Temperature: 0.950000 Total energy: -1018.268989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.268989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.268989 (E_RNA) where: Base-Base interactions energy: -626.092 where: short stacking energy: -235.941 Base-Backbone interact. energy: -0.996 local terms energy: -256.180905 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -54.736 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -38.859 tors. eta vs tors. theta energy: -66.429 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -983.555576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.555576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.755576 (E_RNA) where: Base-Base interactions energy: -586.488 where: short stacking energy: -243.618 Base-Backbone interact. energy: -1.752 local terms energy: -258.515997 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -62.054 Dist. restrs. and SS energy: -136.800 (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: 456 Temperature: 1.050000 Total energy: -959.071858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.071858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.271858 (E_RNA) where: Base-Base interactions energy: -564.154 where: short stacking energy: -220.610 Base-Backbone interact. energy: -0.969 local terms energy: -257.148860 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -49.154 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -36.830 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: -136.800 (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: 456 Temperature: 1.100000 Total energy: -895.104286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.104286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.304286 (E_RNA) where: Base-Base interactions energy: -520.425 where: short stacking energy: -211.824 Base-Backbone interact. energy: 3.698 local terms energy: -241.576463 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -56.526 Dist. restrs. and SS energy: -136.800 (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: 456 Temperature: 1.150000 Total energy: -851.180959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.180959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.580959 (E_RNA) where: Base-Base interactions energy: -481.763 where: short stacking energy: -200.218 Base-Backbone interact. energy: -0.031 local terms energy: -239.786487 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -51.627 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: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -838.582025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.582025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.582025 (E_RNA) where: Base-Base interactions energy: -465.813 where: short stacking energy: -187.723 Base-Backbone interact. energy: -1.396 local terms energy: -236.372730 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: -135.000 (S_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: 456 Temperature: 1.250000 Total energy: -767.943681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.943681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.743681 (E_RNA) where: Base-Base interactions energy: -419.583 where: short stacking energy: -157.262 Base-Backbone interact. energy: -2.067 local terms energy: -213.094289 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -57.240 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: -133.200 (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: 456 Temperature: 1.300000 Total energy: -754.503137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.503137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.103137 (E_RNA) where: Base-Base interactions energy: -431.283 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.933 local terms energy: -190.887014 where: bonds (distance) C4'-P energy: -47.229 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -754.096899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.096899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.496899 (E_RNA) where: Base-Base interactions energy: -415.547 where: short stacking energy: -157.966 Base-Backbone interact. energy: -1.417 local terms energy: -207.533107 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1032.972984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.972984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.172984 (E_RNA) where: Base-Base interactions energy: -614.435 where: short stacking energy: -249.553 Base-Backbone interact. energy: -1.432 local terms energy: -280.305849 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -61.615 flat angles C4'-P-C4' energy: -57.827 flat angles P-C4'-P energy: -43.251 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: -136.800 (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: 457 Temperature: 0.950000 Total energy: -1016.171794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.171794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.371794 (E_RNA) where: Base-Base interactions energy: -613.126 where: short stacking energy: -246.565 Base-Backbone interact. energy: -3.755 local terms energy: -262.491561 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -65.150 Dist. restrs. and SS energy: -136.800 (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: 457 Temperature: 1.000000 Total energy: -999.053428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.053428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.053428 (E_RNA) where: Base-Base interactions energy: -594.039 where: short stacking energy: -235.035 Base-Backbone interact. energy: -1.376 local terms energy: -268.638239 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -67.157 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -981.630871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.630871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.230871 (E_RNA) where: Base-Base interactions energy: -593.144 where: short stacking energy: -230.438 Base-Backbone interact. energy: -1.156 local terms energy: -255.931462 where: bonds (distance) C4'-P energy: -43.391 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -50.907 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -73.104 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -898.174697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.174697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.174697 (E_RNA) where: Base-Base interactions energy: -513.921 where: short stacking energy: -228.758 Base-Backbone interact. energy: -0.835 local terms energy: -248.418895 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -64.650 Dist. restrs. and SS energy: -135.000 (S_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: 457 Temperature: 1.150000 Total energy: -819.002458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.002458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.202458 (E_RNA) where: Base-Base interactions energy: -460.550 where: short stacking energy: -192.585 Base-Backbone interact. energy: -1.333 local terms energy: -220.320035 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -58.357 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -828.501083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.501083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.501083 (E_RNA) where: Base-Base interactions energy: -485.857 where: short stacking energy: -194.659 Base-Backbone interact. energy: 0.620 local terms energy: -208.264132 where: bonds (distance) C4'-P energy: -46.870 bonds (distance) P-C4' energy: -51.524 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: -135.000 (S_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: 457 Temperature: 1.250000 Total energy: -761.263061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.263061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.063061 (E_RNA) where: Base-Base interactions energy: -432.750 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.334 local terms energy: -194.978786 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: -133.200 (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: 457 Temperature: 1.300000 Total energy: -739.932436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.932436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.732436 (E_RNA) where: Base-Base interactions energy: -420.891 where: short stacking energy: -165.063 Base-Backbone interact. energy: 0.715 local terms energy: -195.556517 where: bonds (distance) C4'-P energy: -46.712 bonds (distance) P-C4' energy: -55.841 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -735.371460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.371460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.971460 (E_RNA) where: Base-Base interactions energy: -403.568 where: short stacking energy: -161.889 Base-Backbone interact. energy: 5.009 local terms energy: -205.412294 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: -131.400 (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: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1034.581769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.581769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.381769 (E_RNA) where: Base-Base interactions energy: -636.244 where: short stacking energy: -247.146 Base-Backbone interact. energy: -0.622 local terms energy: -264.515975 where: bonds (distance) C4'-P energy: -57.246 bonds (distance) P-C4' energy: -55.328 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -64.820 Dist. restrs. and SS energy: -133.200 (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: 458 Temperature: 0.950000 Total energy: -1020.171795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.171795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.371795 (E_RNA) where: Base-Base interactions energy: -622.323 where: short stacking energy: -241.005 Base-Backbone interact. energy: -1.178 local terms energy: -259.870960 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -67.764 Dist. restrs. and SS energy: -136.800 (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: 458 Temperature: 1.000000 Total energy: -980.381724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.381724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.181724 (E_RNA) where: Base-Base interactions energy: -591.957 where: short stacking energy: -232.158 Base-Backbone interact. energy: -0.584 local terms energy: -254.641098 where: bonds (distance) C4'-P energy: -55.604 bonds (distance) P-C4' energy: -51.887 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -60.724 Dist. restrs. and SS energy: -133.200 (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: 458 Temperature: 1.050000 Total energy: -968.598052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.598052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.598052 (E_RNA) where: Base-Base interactions energy: -568.775 where: short stacking energy: -245.685 Base-Backbone interact. energy: 0.816 local terms energy: -265.638968 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -55.196 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -74.716 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -887.468686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.468686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.468686 (E_RNA) where: Base-Base interactions energy: -504.549 where: short stacking energy: -203.676 Base-Backbone interact. energy: 2.360 local terms energy: -250.279414 where: bonds (distance) C4'-P energy: -47.985 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -46.614 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: -135.000 (S_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: 458 Temperature: 1.150000 Total energy: -809.589460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.589460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.589460 (E_RNA) where: Base-Base interactions energy: -454.686 where: short stacking energy: -196.904 Base-Backbone interact. energy: 0.485 local terms energy: -220.389030 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -849.113181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.113181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.913181 (E_RNA) where: Base-Base interactions energy: -493.878 where: short stacking energy: -206.158 Base-Backbone interact. energy: -0.592 local terms energy: -221.443262 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: -133.200 (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: 458 Temperature: 1.250000 Total energy: -761.487886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.487886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.687886 (E_RNA) where: Base-Base interactions energy: -430.694 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.408 local terms energy: -193.586388 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -33.684 Dist. restrs. and SS energy: -136.800 (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: 458 Temperature: 1.300000 Total energy: -746.017371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.017371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.617372 (E_RNA) where: Base-Base interactions energy: -402.859 where: short stacking energy: -145.686 Base-Backbone interact. energy: -0.529 local terms energy: -211.229669 where: bonds (distance) C4'-P energy: -49.232 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -732.952544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.952544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.952544 (E_RNA) where: Base-Base interactions energy: -413.481 where: short stacking energy: -143.857 Base-Backbone interact. energy: -2.155 local terms energy: -182.317018 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1035.767909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.767909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.767909 (E_RNA) where: Base-Base interactions energy: -627.817 where: short stacking energy: -236.035 Base-Backbone interact. energy: -1.964 local terms energy: -270.987164 where: bonds (distance) C4'-P energy: -46.443 bonds (distance) P-C4' energy: -56.052 flat angles C4'-P-C4' energy: -62.785 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -67.512 Dist. restrs. and SS energy: -135.000 (S_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: 459 Temperature: 0.950000 Total energy: -1015.513131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.513131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.313131 (E_RNA) where: Base-Base interactions energy: -617.950 where: short stacking energy: -227.024 Base-Backbone interact. energy: -0.747 local terms energy: -263.616551 where: bonds (distance) C4'-P energy: -53.854 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -61.903 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -60.795 Dist. restrs. and SS energy: -133.200 (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: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1020.856065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.856065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.056065 (E_RNA) where: Base-Base interactions energy: -623.443 where: short stacking energy: -234.293 Base-Backbone interact. energy: -1.223 local terms energy: -259.390447 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -63.188 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -65.396 Dist. restrs. and SS energy: -136.800 (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: 459 Temperature: 1.050000 Total energy: -970.739289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.739289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.339289 (E_RNA) where: Base-Base interactions energy: -593.888 where: short stacking energy: -229.712 Base-Backbone interact. energy: -1.938 local terms energy: -243.513346 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -56.500 flat angles C4'-P-C4' energy: -57.445 flat angles P-C4'-P energy: -30.484 tors. eta vs tors. theta energy: -67.870 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -926.756930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.756930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.556930 (E_RNA) where: Base-Base interactions energy: -541.238 where: short stacking energy: -208.137 Base-Backbone interact. energy: 1.087 local terms energy: -253.406617 where: bonds (distance) C4'-P energy: -57.246 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -35.884 tors. eta vs tors. theta energy: -58.529 Dist. restrs. and SS energy: -133.200 (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: 459 Temperature: 1.150000 Total energy: -875.018444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.018444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.018444 (E_RNA) where: Base-Base interactions energy: -511.832 where: short stacking energy: -219.036 Base-Backbone interact. energy: 1.232 local terms energy: -229.418686 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -53.654 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -804.914072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.914072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.914072 (E_RNA) where: Base-Base interactions energy: -468.324 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.779 local terms energy: -200.810314 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: -135.000 (S_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: 459 Temperature: 1.250000 Total energy: -765.010808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.010808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.610808 (E_RNA) where: Base-Base interactions energy: -405.092 where: short stacking energy: -152.251 Base-Backbone interact. energy: 0.845 local terms energy: -229.363922 where: bonds (distance) C4'-P energy: -58.920 bonds (distance) P-C4' energy: -54.313 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: -131.400 (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: 459 Temperature: 1.300000 Total energy: -747.458965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.458965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.058965 (E_RNA) where: Base-Base interactions energy: -427.161 where: short stacking energy: -176.285 Base-Backbone interact. energy: -2.659 local terms energy: -186.239550 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -724.326488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.326488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726488 (E_RNA) where: Base-Base interactions energy: -406.614 where: short stacking energy: -157.835 Base-Backbone interact. energy: -1.841 local terms energy: -186.271450 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -45.544 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -33.771 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: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1042.486650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.486650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.686650 (E_RNA) where: Base-Base interactions energy: -626.053 where: short stacking energy: -247.438 Base-Backbone interact. energy: -3.817 local terms energy: -275.816571 where: bonds (distance) C4'-P energy: -55.664 bonds (distance) P-C4' energy: -57.762 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -68.713 Dist. restrs. and SS energy: -136.800 (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: 460 Temperature: 0.950000 Total energy: -1009.570667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.570667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.570667 (E_RNA) where: Base-Base interactions energy: -625.487 where: short stacking energy: -234.637 Base-Backbone interact. energy: -1.041 local terms energy: -248.042956 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: -135.000 (S_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: 460 Temperature: 1.000000 Total energy: -1001.760448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.760448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.760448 (E_RNA) where: Base-Base interactions energy: -601.955 where: short stacking energy: -237.068 Base-Backbone interact. energy: -2.664 local terms energy: -262.140957 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -58.768 flat angles C4'-P-C4' energy: -52.042 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -67.359 Dist. restrs. and SS energy: -135.000 (S_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: 460 Temperature: 1.050000 Total energy: -938.638323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.638323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.438323 (E_RNA) where: Base-Base interactions energy: -547.384 where: short stacking energy: -221.805 Base-Backbone interact. energy: -2.303 local terms energy: -255.751558 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -51.766 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -63.116 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -905.658821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.658821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.658821 (E_RNA) where: Base-Base interactions energy: -532.686 where: short stacking energy: -206.643 Base-Backbone interact. energy: -0.604 local terms energy: -237.369284 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -60.993 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -812.650162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.650162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.450162 (E_RNA) where: Base-Base interactions energy: -462.071 where: short stacking energy: -180.414 Base-Backbone interact. energy: -0.891 local terms energy: -216.487486 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: -133.200 (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: 460 Temperature: 1.200000 Total energy: -771.947980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.947980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.547980 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -172.752 Base-Backbone interact. energy: -0.559 local terms energy: -200.736301 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: -131.400 (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: 460 Temperature: 1.250000 Total energy: -800.105479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.105479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.105479 (E_RNA) where: Base-Base interactions energy: -453.244 where: short stacking energy: -175.142 Base-Backbone interact. energy: 1.557 local terms energy: -213.418521 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -731.480246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.480246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.880246 (E_RNA) where: Base-Base interactions energy: -401.546 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.850 local terms energy: -199.484281 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -41.779 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: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -721.086895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.086895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.286895 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.095 local terms energy: -174.383639 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -37.942 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: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1048.313621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.313621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.513621 (E_RNA) where: Base-Base interactions energy: -643.665 where: short stacking energy: -259.386 Base-Backbone interact. energy: -0.343 local terms energy: -267.506174 where: bonds (distance) C4'-P energy: -51.319 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -72.299 Dist. restrs. and SS energy: -136.800 (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: 461 Temperature: 0.950000 Total energy: -1005.956853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.956853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.956853 (E_RNA) where: Base-Base interactions energy: -602.660 where: short stacking energy: -235.900 Base-Backbone interact. energy: -3.601 local terms energy: -264.696051 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -55.725 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -974.872014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.872014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.872014 (E_RNA) where: Base-Base interactions energy: -582.989 where: short stacking energy: -225.727 Base-Backbone interact. energy: 4.489 local terms energy: -261.371808 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -57.843 flat angles P-C4'-P energy: -48.141 tors. eta vs tors. theta energy: -57.971 Dist. restrs. and SS energy: -135.000 (S_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: 461 Temperature: 1.050000 Total energy: -973.099347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.099347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.899347 (E_RNA) where: Base-Base interactions energy: -579.219 where: short stacking energy: -223.637 Base-Backbone interact. energy: -1.454 local terms energy: -259.226674 where: bonds (distance) C4'-P energy: -54.028 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -56.524 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -63.076 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -888.868304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.868304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.668304 (E_RNA) where: Base-Base interactions energy: -506.883 where: short stacking energy: -200.360 Base-Backbone interact. energy: 5.166 local terms energy: -253.951444 where: bonds (distance) C4'-P energy: -49.173 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -58.945 Dist. restrs. and SS energy: -133.200 (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: 461 Temperature: 1.150000 Total energy: -829.022289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.022289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.022289 (E_RNA) where: Base-Base interactions energy: -482.405 where: short stacking energy: -198.038 Base-Backbone interact. energy: 0.510 local terms energy: -212.127427 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -815.880223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.880223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.080223 (E_RNA) where: Base-Base interactions energy: -454.563 where: short stacking energy: -192.981 Base-Backbone interact. energy: 3.516 local terms energy: -228.032472 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: -136.800 (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: 461 Temperature: 1.250000 Total energy: -793.180471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.180471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.980471 (E_RNA) where: Base-Base interactions energy: -445.213 where: short stacking energy: -177.094 Base-Backbone interact. energy: -0.870 local terms energy: -213.897490 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: -133.200 (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: 461 Temperature: 1.300000 Total energy: -766.374454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.374454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.974454 (E_RNA) where: Base-Base interactions energy: -438.753 where: short stacking energy: -170.528 Base-Backbone interact. energy: -1.169 local terms energy: -195.052962 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -769.266776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.266776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.266776 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.912 local terms energy: -195.586263 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1064.407779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.407779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.407779 (E_RNA) where: Base-Base interactions energy: -638.223 where: short stacking energy: -272.068 Base-Backbone interact. energy: -1.284 local terms energy: -289.901260 where: bonds (distance) C4'-P energy: -61.013 bonds (distance) P-C4' energy: -57.161 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -46.516 tors. eta vs tors. theta energy: -70.050 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -996.650478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.650478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.650478 (E_RNA) where: Base-Base interactions energy: -598.303 where: short stacking energy: -222.579 Base-Backbone interact. energy: -1.539 local terms energy: -261.808040 where: bonds (distance) C4'-P energy: -50.439 bonds (distance) P-C4' energy: -60.360 flat angles C4'-P-C4' energy: -58.408 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -61.009 Dist. restrs. and SS energy: -135.000 (S_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: 462 Temperature: 1.000000 Total energy: -971.861638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.861638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.061638 (E_RNA) where: Base-Base interactions energy: -570.738 where: short stacking energy: -210.717 Base-Backbone interact. energy: 0.442 local terms energy: -264.765781 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -61.071 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: -136.800 (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: 462 Temperature: 1.050000 Total energy: -982.544835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.544835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.544835 (E_RNA) where: Base-Base interactions energy: -584.877 where: short stacking energy: -218.876 Base-Backbone interact. energy: -0.822 local terms energy: -261.845684 where: bonds (distance) C4'-P energy: -52.102 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -54.191 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -68.737 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -913.324720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.324720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.324720 (E_RNA) where: Base-Base interactions energy: -539.261 where: short stacking energy: -224.128 Base-Backbone interact. energy: -0.963 local terms energy: -238.100158 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -59.433 Dist. restrs. and SS energy: -135.000 (S_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: 462 Temperature: 1.150000 Total energy: -818.120550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.120550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.920550 (E_RNA) where: Base-Base interactions energy: -468.508 where: short stacking energy: -192.638 Base-Backbone interact. energy: -1.522 local terms energy: -214.891049 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -50.286 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: -133.200 (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: 462 Temperature: 1.200000 Total energy: -810.307312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.307312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.107312 (E_RNA) where: Base-Base interactions energy: -447.854 where: short stacking energy: -195.659 Base-Backbone interact. energy: -0.678 local terms energy: -228.575670 where: bonds (distance) C4'-P energy: -53.720 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -38.917 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -784.037816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.037816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.037816 (E_RNA) where: Base-Base interactions energy: -446.880 where: short stacking energy: -175.148 Base-Backbone interact. energy: -2.249 local terms energy: -199.908227 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: -135.000 (S_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: 462 Temperature: 1.300000 Total energy: -757.623497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.623497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.223497 (E_RNA) where: Base-Base interactions energy: -433.427 where: short stacking energy: -174.126 Base-Backbone interact. energy: -0.064 local terms energy: -192.733047 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: -131.400 (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: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -729.752466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.752466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.552466 (E_RNA) where: Base-Base interactions energy: -411.118 where: short stacking energy: -161.194 Base-Backbone interact. energy: -2.349 local terms energy: -183.085703 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -51.747 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1037.847709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.847709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.647709 (E_RNA) where: Base-Base interactions energy: -615.254 where: short stacking energy: -255.990 Base-Backbone interact. energy: -1.611 local terms energy: -287.783173 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -57.616 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -77.112 Dist. restrs. and SS energy: -133.200 (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: 463 Temperature: 0.950000 Total energy: -1037.831452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.831452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.631452 (E_RNA) where: Base-Base interactions energy: -617.920 where: short stacking energy: -223.180 Base-Backbone interact. energy: -1.744 local terms energy: -284.966971 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -63.621 flat angles C4'-P-C4' energy: -65.386 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -68.071 Dist. restrs. and SS energy: -133.200 (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: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -951.753638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.753638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.753638 (E_RNA) where: Base-Base interactions energy: -579.984 where: short stacking energy: -237.279 Base-Backbone interact. energy: -0.302 local terms energy: -236.468230 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -47.100 flat angles C4'-P-C4' energy: -51.835 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -54.715 Dist. restrs. and SS energy: -135.000 (S_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: 463 Temperature: 1.050000 Total energy: -950.073931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.073931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.073931 (E_RNA) where: Base-Base interactions energy: -566.950 where: short stacking energy: -211.858 Base-Backbone interact. energy: -1.512 local terms energy: -246.612829 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -56.565 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -62.770 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -925.458004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.458004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.258004 (E_RNA) where: Base-Base interactions energy: -541.933 where: short stacking energy: -218.513 Base-Backbone interact. energy: 0.512 local terms energy: -250.837256 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: -133.200 (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: 463 Temperature: 1.150000 Total energy: -815.822818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.822818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.022818 (E_RNA) where: Base-Base interactions energy: -468.950 where: short stacking energy: -199.813 Base-Backbone interact. energy: -0.824 local terms energy: -209.248730 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: -136.800 (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: 463 Temperature: 1.200000 Total energy: -807.176031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.176031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.576031 (E_RNA) where: Base-Base interactions energy: -466.402 where: short stacking energy: -193.053 Base-Backbone interact. energy: -2.764 local terms energy: -208.409344 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -44.905 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: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -749.219231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.219231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.019231 (E_RNA) where: Base-Base interactions energy: -426.800 where: short stacking energy: -161.726 Base-Backbone interact. energy: 0.354 local terms energy: -189.573198 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -30.201 Dist. restrs. and SS energy: -133.200 (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: 463 Temperature: 1.300000 Total energy: -771.965364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.965364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.365364 (E_RNA) where: Base-Base interactions energy: -420.593 where: short stacking energy: -164.298 Base-Backbone interact. energy: -0.508 local terms energy: -221.263663 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -55.909 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -733.325250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.325250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.325250 (E_RNA) where: Base-Base interactions energy: -414.618 where: short stacking energy: -163.632 Base-Backbone interact. energy: 0.185 local terms energy: -183.891828 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1053.347101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.347101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.547101 (E_RNA) where: Base-Base interactions energy: -637.885 where: short stacking energy: -248.851 Base-Backbone interact. energy: -0.453 local terms energy: -278.209297 where: bonds (distance) C4'-P energy: -53.158 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -66.389 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -68.454 Dist. restrs. and SS energy: -136.800 (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: 464 Temperature: 0.950000 Total energy: -1001.421150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.421150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.421150 (E_RNA) where: Base-Base interactions energy: -599.457 where: short stacking energy: -243.499 Base-Backbone interact. energy: -0.759 local terms energy: -266.205350 where: bonds (distance) C4'-P energy: -56.920 bonds (distance) P-C4' energy: -47.872 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -965.579177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.579177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.579177 (E_RNA) where: Base-Base interactions energy: -565.817 where: short stacking energy: -237.255 Base-Backbone interact. energy: 1.469 local terms energy: -266.231285 where: bonds (distance) C4'-P energy: -62.429 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -70.571 Dist. restrs. and SS energy: -135.000 (S_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: 464 Temperature: 1.050000 Total energy: -905.719597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.719597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.719597 (E_RNA) where: Base-Base interactions energy: -525.410 where: short stacking energy: -216.188 Base-Backbone interact. energy: -1.470 local terms energy: -243.840093 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -56.107 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -932.552000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.552000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.152000 (E_RNA) where: Base-Base interactions energy: -540.661 where: short stacking energy: -223.780 Base-Backbone interact. energy: -0.672 local terms energy: -259.819133 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -56.259 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -40.893 tors. eta vs tors. theta energy: -61.209 Dist. restrs. and SS energy: -131.400 (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: 464 Temperature: 1.150000 Total energy: -814.379639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.379639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.379639 (E_RNA) where: Base-Base interactions energy: -452.194 where: short stacking energy: -186.970 Base-Backbone interact. energy: 2.420 local terms energy: -229.605522 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -844.542513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.542513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.142513 (E_RNA) where: Base-Base interactions energy: -480.217 where: short stacking energy: -192.267 Base-Backbone interact. energy: -1.193 local terms energy: -231.732714 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -55.674 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: -131.400 (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: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -776.925248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.925248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.925248 (E_RNA) where: Base-Base interactions energy: -420.620 where: short stacking energy: -172.505 Base-Backbone interact. energy: -1.485 local terms energy: -219.819778 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -764.840963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.840963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.040963 (E_RNA) where: Base-Base interactions energy: -428.470 where: short stacking energy: -177.345 Base-Backbone interact. energy: -0.357 local terms energy: -199.214216 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -724.597969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.597969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.597969 (E_RNA) where: Base-Base interactions energy: -406.302 where: short stacking energy: -157.318 Base-Backbone interact. energy: 0.820 local terms energy: -193.115406 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -47.923 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -33.617 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: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1043.818342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.818342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.018342 (E_RNA) where: Base-Base interactions energy: -637.893 where: short stacking energy: -248.414 Base-Backbone interact. energy: -0.355 local terms energy: -268.770464 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -57.972 flat angles C4'-P-C4' energy: -58.465 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -68.734 Dist. restrs. and SS energy: -136.800 (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: 465 Temperature: 0.950000 Total energy: -1014.431695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.431695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.631695 (E_RNA) where: Base-Base interactions energy: -612.438 where: short stacking energy: -240.425 Base-Backbone interact. energy: -0.314 local terms energy: -264.879852 where: bonds (distance) C4'-P energy: -55.673 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: -136.800 (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: 465 Temperature: 1.000000 Total energy: -973.763508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.763508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.763508 (E_RNA) where: Base-Base interactions energy: -572.463 where: short stacking energy: -222.733 Base-Backbone interact. energy: -0.547 local terms energy: -265.753561 where: bonds (distance) C4'-P energy: -57.689 bonds (distance) P-C4' energy: -52.519 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -40.935 tors. eta vs tors. theta energy: -58.169 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -906.578358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.578358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.578358 (E_RNA) where: Base-Base interactions energy: -514.906 where: short stacking energy: -214.380 Base-Backbone interact. energy: 1.601 local terms energy: -258.273867 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -44.838 tors. eta vs tors. theta energy: -55.455 Dist. restrs. and SS energy: -135.000 (S_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: 465 Temperature: 1.100000 Total energy: -915.727265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.727265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.927265 (E_RNA) where: Base-Base interactions energy: -529.173 where: short stacking energy: -234.146 Base-Backbone interact. energy: -0.385 local terms energy: -249.369993 where: bonds (distance) C4'-P energy: -47.706 bonds (distance) P-C4' energy: -56.004 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -58.006 Dist. restrs. and SS energy: -136.800 (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: 465 Temperature: 1.150000 Total energy: -845.743744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.743744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.743744 (E_RNA) where: Base-Base interactions energy: -497.579 where: short stacking energy: -197.701 Base-Backbone interact. energy: 4.899 local terms energy: -218.063776 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: -135.000 (S_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: 465 Temperature: 1.200000 Total energy: -814.233618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.233618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.433618 (E_RNA) where: Base-Base interactions energy: -460.585 where: short stacking energy: -179.710 Base-Backbone interact. energy: -2.116 local terms energy: -214.732613 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -54.406 Dist. restrs. and SS energy: -136.800 (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: 465 Temperature: 1.250000 Total energy: -784.313456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.313456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.113456 (E_RNA) where: Base-Base interactions energy: -452.559 where: short stacking energy: -178.710 Base-Backbone interact. energy: -0.594 local terms energy: -197.959760 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -48.094 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: -133.200 (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: 465 Temperature: 1.300000 Total energy: -759.618045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.618045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.418045 (E_RNA) where: Base-Base interactions energy: -412.294 where: short stacking energy: -168.017 Base-Backbone interact. energy: -1.710 local terms energy: -212.413459 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -39.419 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -710.377154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.377154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.777154 (E_RNA) where: Base-Base interactions energy: -407.810 where: short stacking energy: -155.314 Base-Backbone interact. energy: -1.492 local terms energy: -171.474645 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -25.276 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: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1024.546983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.546983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.746983 (E_RNA) where: Base-Base interactions energy: -623.362 where: short stacking energy: -244.640 Base-Backbone interact. energy: -0.729 local terms energy: -263.655651 where: bonds (distance) C4'-P energy: -55.897 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -55.432 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -63.354 Dist. restrs. and SS energy: -136.800 (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: 466 Temperature: 0.950000 Total energy: -1023.011475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.011475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.211475 (E_RNA) where: Base-Base interactions energy: -624.176 where: short stacking energy: -244.164 Base-Backbone interact. energy: -1.022 local terms energy: -261.014327 where: bonds (distance) C4'-P energy: -55.143 bonds (distance) P-C4' energy: -48.635 flat angles C4'-P-C4' energy: -60.313 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -68.427 Dist. restrs. and SS energy: -136.800 (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: 466 Temperature: 1.000000 Total energy: -980.459170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.459170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.459170 (E_RNA) where: Base-Base interactions energy: -581.528 where: short stacking energy: -237.106 Base-Backbone interact. energy: -1.511 local terms energy: -262.420540 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -53.899 flat angles C4'-P-C4' energy: -61.965 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -66.434 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -917.088641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.088641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.088641 (E_RNA) where: Base-Base interactions energy: -527.462 where: short stacking energy: -218.872 Base-Backbone interact. energy: -1.782 local terms energy: -252.845182 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -57.095 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: -135.000 (S_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: 466 Temperature: 1.100000 Total energy: -926.822265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.822265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.022265 (E_RNA) where: Base-Base interactions energy: -533.908 where: short stacking energy: -225.739 Base-Backbone interact. energy: -1.208 local terms energy: -254.905990 where: bonds (distance) C4'-P energy: -50.558 bonds (distance) P-C4' energy: -56.812 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -36.113 tors. eta vs tors. theta energy: -58.648 Dist. restrs. and SS energy: -136.800 (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: 466 Temperature: 1.150000 Total energy: -860.517817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.517817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.317817 (E_RNA) where: Base-Base interactions energy: -502.391 where: short stacking energy: -215.107 Base-Backbone interact. energy: -1.115 local terms energy: -223.811324 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -54.515 Dist. restrs. and SS energy: -133.200 (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: 466 Temperature: 1.200000 Total energy: -815.455546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.455546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.255546 (E_RNA) where: Base-Base interactions energy: -450.849 where: short stacking energy: -187.406 Base-Backbone interact. energy: 1.780 local terms energy: -233.186170 where: bonds (distance) C4'-P energy: -51.966 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -45.107 flat angles P-C4'-P energy: -41.815 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: -133.200 (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: 466 Temperature: 1.250000 Total energy: -776.193377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.193377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.393377 (E_RNA) where: Base-Base interactions energy: -450.373 where: short stacking energy: -177.198 Base-Backbone interact. energy: -0.581 local terms energy: -188.439670 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -50.281 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -748.749140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.749140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.549140 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -173.587 Base-Backbone interact. energy: 0.465 local terms energy: -197.063999 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: -133.200 (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: 466 Temperature: 1.350000 Total energy: -722.137227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.137227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.337227 (E_RNA) where: Base-Base interactions energy: -388.012 where: short stacking energy: -148.324 Base-Backbone interact. energy: -1.414 local terms energy: -195.911826 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -34.923 Dist. restrs. and SS energy: -136.800 (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: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1041.167152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.167152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.367152 (E_RNA) where: Base-Base interactions energy: -632.000 where: short stacking energy: -255.406 Base-Backbone interact. energy: -0.933 local terms energy: -271.433883 where: bonds (distance) C4'-P energy: -59.521 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -67.741 Dist. restrs. and SS energy: -136.800 (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: 467 Temperature: 0.950000 Total energy: -1028.455243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.455243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.455243 (E_RNA) where: Base-Base interactions energy: -628.377 where: short stacking energy: -249.908 Base-Backbone interact. energy: -1.095 local terms energy: -263.983470 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -53.234 flat angles C4'-P-C4' energy: -60.601 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -66.201 Dist. restrs. and SS energy: -135.000 (S_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: 467 Temperature: 1.000000 Total energy: -1002.880514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.880514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.080514 (E_RNA) where: Base-Base interactions energy: -604.439 where: short stacking energy: -243.048 Base-Backbone interact. energy: -0.686 local terms energy: -260.955431 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -64.683 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -63.233 Dist. restrs. and SS energy: -136.800 (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: 467 Temperature: 1.050000 Total energy: -957.153644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.153644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.153644 (E_RNA) where: Base-Base interactions energy: -570.227 where: short stacking energy: -229.775 Base-Backbone interact. energy: -0.561 local terms energy: -251.365743 where: bonds (distance) C4'-P energy: -50.012 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -877.161711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.161711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.161711 (E_RNA) where: Base-Base interactions energy: -501.225 where: short stacking energy: -208.052 Base-Backbone interact. energy: -1.162 local terms energy: -239.774837 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -59.109 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -54.583 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -853.563683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.563683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.563683 (E_RNA) where: Base-Base interactions energy: -473.943 where: short stacking energy: -195.063 Base-Backbone interact. energy: -3.539 local terms energy: -241.081726 where: bonds (distance) C4'-P energy: -52.945 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -857.916129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.916129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.116129 (E_RNA) where: Base-Base interactions energy: -492.520 where: short stacking energy: -210.119 Base-Backbone interact. energy: -0.772 local terms energy: -227.824547 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -36.761 tors. eta vs tors. theta energy: -57.822 Dist. restrs. and SS energy: -136.800 (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: 467 Temperature: 1.250000 Total energy: -786.971829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.971829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.971829 (E_RNA) where: Base-Base interactions energy: -420.978 where: short stacking energy: -159.824 Base-Backbone interact. energy: -1.864 local terms energy: -229.129108 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -56.342 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: -135.000 (S_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: 467 Temperature: 1.300000 Total energy: -771.557492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.557492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.957492 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -162.899 Base-Backbone interact. energy: -1.462 local terms energy: -212.601450 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -50.138 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: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -730.229128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.229128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.829128 (E_RNA) where: Base-Base interactions energy: -412.513 where: short stacking energy: -158.402 Base-Backbone interact. energy: -1.544 local terms energy: -184.772704 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: -131.400 (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: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1036.783674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.783674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.583674 (E_RNA) where: Base-Base interactions energy: -629.344 where: short stacking energy: -238.433 Base-Backbone interact. energy: -1.007 local terms energy: -273.232304 where: bonds (distance) C4'-P energy: -57.716 bonds (distance) P-C4' energy: -56.842 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: -133.200 (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: 468 Temperature: 0.950000 Total energy: -1021.500819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.500819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.300819 (E_RNA) where: Base-Base interactions energy: -635.451 where: short stacking energy: -248.761 Base-Backbone interact. energy: -1.757 local terms energy: -251.093275 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -67.049 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -983.335959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.335959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.535959 (E_RNA) where: Base-Base interactions energy: -579.038 where: short stacking energy: -231.347 Base-Backbone interact. energy: -2.246 local terms energy: -265.251673 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -57.167 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -64.757 Dist. restrs. and SS energy: -136.800 (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: 468 Temperature: 1.050000 Total energy: -926.633914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.633914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.833914 (E_RNA) where: Base-Base interactions energy: -538.987 where: short stacking energy: -252.654 Base-Backbone interact. energy: 0.804 local terms energy: -251.650093 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -40.486 tors. eta vs tors. theta energy: -64.350 Dist. restrs. and SS energy: -136.800 (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: 468 Temperature: 1.100000 Total energy: -888.595914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.595914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.395914 (E_RNA) where: Base-Base interactions energy: -526.519 where: short stacking energy: -218.606 Base-Backbone interact. energy: -1.238 local terms energy: -227.639116 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -61.905 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -838.053607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.053607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.853607 (E_RNA) where: Base-Base interactions energy: -476.095 where: short stacking energy: -188.405 Base-Backbone interact. energy: -0.638 local terms energy: -228.121092 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: -133.200 (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: 468 Temperature: 1.200000 Total energy: -826.396097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.396097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.596097 (E_RNA) where: Base-Base interactions energy: -467.994 where: short stacking energy: -170.810 Base-Backbone interact. energy: -3.271 local terms energy: -218.330693 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -50.841 flat angles C4'-P-C4' energy: -56.988 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: -136.800 (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: 468 Temperature: 1.250000 Total energy: -750.932717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.932717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.132717 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -171.166 Base-Backbone interact. energy: 1.569 local terms energy: -212.389142 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: -136.800 (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: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -758.862128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.862128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.662128 (E_RNA) where: Base-Base interactions energy: -415.002 where: short stacking energy: -157.951 Base-Backbone interact. energy: -2.064 local terms energy: -208.596222 where: bonds (distance) C4'-P energy: -35.278 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -760.845087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.845087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.645087 (E_RNA) where: Base-Base interactions energy: -426.632 where: short stacking energy: -167.965 Base-Backbone interact. energy: 1.510 local terms energy: -202.522882 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -56.824 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: -133.200 (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: 469 Temperature: 0.900000 Total energy: -1026.393449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.393449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.593449 (E_RNA) where: Base-Base interactions energy: -626.280 where: short stacking energy: -253.053 Base-Backbone interact. energy: -0.832 local terms energy: -262.481349 where: bonds (distance) C4'-P energy: -58.299 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -65.174 Dist. restrs. and SS energy: -136.800 (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: 469 Temperature: 0.950000 Total energy: -1015.913198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.913198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.113198 (E_RNA) where: Base-Base interactions energy: -619.194 where: short stacking energy: -235.336 Base-Backbone interact. energy: 0.507 local terms energy: -260.426743 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -61.524 Dist. restrs. and SS energy: -136.800 (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: 469 Temperature: 1.000000 Total energy: -969.892181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.892181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.092181 (E_RNA) where: Base-Base interactions energy: -578.961 where: short stacking energy: -240.669 Base-Backbone interact. energy: -0.652 local terms energy: -253.479635 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -64.902 Dist. restrs. and SS energy: -136.800 (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: 469 Temperature: 1.050000 Total energy: -924.931565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.931565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.331565 (E_RNA) where: Base-Base interactions energy: -551.133 where: short stacking energy: -216.307 Base-Backbone interact. energy: -0.011 local terms energy: -244.188396 where: bonds (distance) C4'-P energy: -52.319 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -48.702 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -57.400 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -871.680105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.680105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.680105 (E_RNA) where: Base-Base interactions energy: -485.473 where: short stacking energy: -200.902 Base-Backbone interact. energy: -0.723 local terms energy: -250.483551 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -63.167 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -57.612 Dist. restrs. and SS energy: -135.000 (S_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: 469 Temperature: 1.150000 Total energy: -838.238094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.238094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.038094 (E_RNA) where: Base-Base interactions energy: -487.068 where: short stacking energy: -194.681 Base-Backbone interact. energy: 3.266 local terms energy: -221.236130 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: -133.200 (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: 469 Temperature: 1.200000 Total energy: -796.236841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.236841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.236841 (E_RNA) where: Base-Base interactions energy: -457.797 where: short stacking energy: -189.314 Base-Backbone interact. energy: -0.917 local terms energy: -202.522662 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -58.993 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: -135.000 (S_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: 469 Temperature: 1.250000 Total energy: -788.683696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.683696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.483696 (E_RNA) where: Base-Base interactions energy: -446.423 where: short stacking energy: -170.782 Base-Backbone interact. energy: -2.371 local terms energy: -206.689894 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: -133.200 (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: 469 Temperature: 1.300000 Total energy: -773.166445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.166445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.366446 (E_RNA) where: Base-Base interactions energy: -433.472 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.378 local terms energy: -211.516649 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -44.400 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: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -763.669158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.669158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.269158 (E_RNA) where: Base-Base interactions energy: -431.961 where: short stacking energy: -159.678 Base-Backbone interact. energy: -1.028 local terms energy: -199.280254 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1060.020856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.020856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.020856 (E_RNA) where: Base-Base interactions energy: -651.335 where: short stacking energy: -246.635 Base-Backbone interact. energy: -2.248 local terms energy: -271.437204 where: bonds (distance) C4'-P energy: -55.463 bonds (distance) P-C4' energy: -58.243 flat angles C4'-P-C4' energy: -57.098 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -67.780 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1010.609102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.609102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.609102 (E_RNA) where: Base-Base interactions energy: -607.546 where: short stacking energy: -241.927 Base-Backbone interact. energy: -0.499 local terms energy: -267.564117 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -61.601 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -71.051 Dist. restrs. and SS energy: -135.000 (S_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: 470 Temperature: 1.000000 Total energy: -990.530261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.530261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.730262 (E_RNA) where: Base-Base interactions energy: -592.204 where: short stacking energy: -225.943 Base-Backbone interact. energy: -1.532 local terms energy: -259.994081 where: bonds (distance) C4'-P energy: -54.651 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -55.857 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -56.364 Dist. restrs. and SS energy: -136.800 (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: 470 Temperature: 1.050000 Total energy: -928.433349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.433349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.033349 (E_RNA) where: Base-Base interactions energy: -534.320 where: short stacking energy: -228.274 Base-Backbone interact. energy: 0.147 local terms energy: -262.859709 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -58.392 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -57.647 Dist. restrs. and SS energy: -131.400 (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: 470 Temperature: 1.100000 Total energy: -878.689670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.689670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.489670 (E_RNA) where: Base-Base interactions energy: -506.980 where: short stacking energy: -207.357 Base-Backbone interact. energy: 0.044 local terms energy: -238.553525 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -56.966 flat angles C4'-P-C4' energy: -61.747 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: -133.200 (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: 470 Temperature: 1.150000 Total energy: -874.913865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.913865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.913865 (E_RNA) where: Base-Base interactions energy: -503.551 where: short stacking energy: -203.595 Base-Backbone interact. energy: -1.207 local terms energy: -235.155028 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -47.437 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -53.741 Dist. restrs. and SS energy: -135.000 (S_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: 470 Temperature: 1.200000 Total energy: -784.185185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.185185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.785185 (E_RNA) where: Base-Base interactions energy: -442.444 where: short stacking energy: -177.839 Base-Backbone interact. energy: 1.710 local terms energy: -212.051576 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -51.836 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: -131.400 (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: 470 Temperature: 1.250000 Total energy: -774.865626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.865626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.865626 (E_RNA) where: Base-Base interactions energy: -439.768 where: short stacking energy: -181.120 Base-Backbone interact. energy: 0.491 local terms energy: -200.588696 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -48.721 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: -135.000 (S_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: 470 Temperature: 1.300000 Total energy: -722.137181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.137181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.537181 (E_RNA) where: Base-Base interactions energy: -397.205 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.319 local terms energy: -204.013651 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -46.938 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -29.589 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: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -723.766658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.766658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.366658 (E_RNA) where: Base-Base interactions energy: -411.375 where: short stacking energy: -169.232 Base-Backbone interact. energy: -3.206 local terms energy: -177.785787 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: -131.400 (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: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1048.626657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.626657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.826657 (E_RNA) where: Base-Base interactions energy: -661.561 where: short stacking energy: -251.786 Base-Backbone interact. energy: -0.258 local terms energy: -250.007349 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: -136.800 (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: 471 Temperature: 0.950000 Total energy: -1010.991672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.991672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.791672 (E_RNA) where: Base-Base interactions energy: -609.614 where: short stacking energy: -237.263 Base-Backbone interact. energy: 0.406 local terms energy: -268.583830 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -57.486 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -986.346524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.346524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.346524 (E_RNA) where: Base-Base interactions energy: -607.804 where: short stacking energy: -237.773 Base-Backbone interact. energy: -0.765 local terms energy: -242.777255 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -60.635 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -919.582501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.582501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.782501 (E_RNA) where: Base-Base interactions energy: -523.052 where: short stacking energy: -236.349 Base-Backbone interact. energy: 1.905 local terms energy: -261.636072 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -61.702 Dist. restrs. and SS energy: -136.800 (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: 471 Temperature: 1.100000 Total energy: -925.863150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.863150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.863150 (E_RNA) where: Base-Base interactions energy: -555.227 where: short stacking energy: -229.935 Base-Backbone interact. energy: -0.332 local terms energy: -235.303841 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: -135.000 (S_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: 471 Temperature: 1.150000 Total energy: -840.687849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.687849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.687849 (E_RNA) where: Base-Base interactions energy: -480.994 where: short stacking energy: -199.445 Base-Backbone interact. energy: -0.704 local terms energy: -223.990344 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: -135.000 (S_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: 471 Temperature: 1.200000 Total energy: -779.791755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.791755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.591755 (E_RNA) where: Base-Base interactions energy: -435.606 where: short stacking energy: -171.481 Base-Backbone interact. energy: -1.904 local terms energy: -209.082219 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -46.174 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: -133.200 (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: 471 Temperature: 1.250000 Total energy: -772.782062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.782062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.582062 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -183.789 Base-Backbone interact. energy: 3.396 local terms energy: -201.469733 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -49.728 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: -133.200 (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: 471 Temperature: 1.300000 Total energy: -715.387560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.387560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.787560 (E_RNA) where: Base-Base interactions energy: -401.291 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.846 local terms energy: -192.650549 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -33.116 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: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -760.234151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.234151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.034152 (E_RNA) where: Base-Base interactions energy: -448.864 where: short stacking energy: -174.026 Base-Backbone interact. energy: 0.021 local terms energy: -178.190509 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1050.987410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.987410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.187410 (E_RNA) where: Base-Base interactions energy: -640.709 where: short stacking energy: -246.814 Base-Backbone interact. energy: -0.324 local terms energy: -273.155051 where: bonds (distance) C4'-P energy: -55.530 bonds (distance) P-C4' energy: -54.796 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -62.685 Dist. restrs. and SS energy: -136.800 (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: 472 Temperature: 0.950000 Total energy: -1037.695812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.695812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.895812 (E_RNA) where: Base-Base interactions energy: -626.462 where: short stacking energy: -247.245 Base-Backbone interact. energy: -1.923 local terms energy: -272.510774 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -58.454 flat angles P-C4'-P energy: -40.089 tors. eta vs tors. theta energy: -73.265 Dist. restrs. and SS energy: -136.800 (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: 472 Temperature: 1.000000 Total energy: -985.160094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.160094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.960094 (E_RNA) where: Base-Base interactions energy: -589.284 where: short stacking energy: -231.691 Base-Backbone interact. energy: -1.822 local terms energy: -260.853998 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -60.274 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: -133.200 (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: 472 Temperature: 1.050000 Total energy: -885.247928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.247928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.447928 (E_RNA) where: Base-Base interactions energy: -490.770 where: short stacking energy: -201.648 Base-Backbone interact. energy: -0.136 local terms energy: -257.542162 where: bonds (distance) C4'-P energy: -48.162 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -57.305 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -55.362 Dist. restrs. and SS energy: -136.800 (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: 472 Temperature: 1.100000 Total energy: -905.092624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.092624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.892624 (E_RNA) where: Base-Base interactions energy: -536.365 where: short stacking energy: -229.072 Base-Backbone interact. energy: -0.740 local terms energy: -234.787693 where: bonds (distance) C4'-P energy: -49.084 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -53.908 Dist. restrs. and SS energy: -133.200 (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: 472 Temperature: 1.150000 Total energy: -848.154795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.154795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.154795 (E_RNA) where: Base-Base interactions energy: -494.677 where: short stacking energy: -186.780 Base-Backbone interact. energy: 0.051 local terms energy: -218.528919 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: -135.000 (S_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: 472 Temperature: 1.200000 Total energy: -828.879541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.879541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.679541 (E_RNA) where: Base-Base interactions energy: -496.651 where: short stacking energy: -191.252 Base-Backbone interact. energy: 0.742 local terms energy: -199.770429 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -43.765 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: -133.200 (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: 472 Temperature: 1.250000 Total energy: -757.666760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.666760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.666760 (E_RNA) where: Base-Base interactions energy: -414.923 where: short stacking energy: -176.479 Base-Backbone interact. energy: 2.323 local terms energy: -210.065991 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: -135.000 (S_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: 472 Temperature: 1.300000 Total energy: -787.290211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.290211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.890211 (E_RNA) where: Base-Base interactions energy: -467.811 where: short stacking energy: -175.035 Base-Backbone interact. energy: 0.283 local terms energy: -188.361894 where: bonds (distance) C4'-P energy: -41.754 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -51.261 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -677.343692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.343692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.943692 (E_RNA) where: Base-Base interactions energy: -362.918 where: short stacking energy: -128.330 Base-Backbone interact. energy: -0.345 local terms energy: -191.680439 where: bonds (distance) C4'-P energy: -43.804 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -28.739 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: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1069.259953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.259953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.259953 (E_RNA) where: Base-Base interactions energy: -661.231 where: short stacking energy: -257.269 Base-Backbone interact. energy: -0.820 local terms energy: -272.208514 where: bonds (distance) C4'-P energy: -58.124 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -57.711 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -66.792 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1024.457646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.457646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.457646 (E_RNA) where: Base-Base interactions energy: -612.983 where: short stacking energy: -242.239 Base-Backbone interact. energy: -3.801 local terms energy: -272.673094 where: bonds (distance) C4'-P energy: -61.670 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -41.022 tors. eta vs tors. theta energy: -75.653 Dist. restrs. and SS energy: -135.000 (S_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: 473 Temperature: 1.000000 Total energy: -970.615031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.615031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.815031 (E_RNA) where: Base-Base interactions energy: -602.151 where: short stacking energy: -219.692 Base-Backbone interact. energy: 1.176 local terms energy: -232.840238 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -54.126 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: -136.800 (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: 473 Temperature: 1.050000 Total energy: -953.347384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.347384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.947384 (E_RNA) where: Base-Base interactions energy: -574.309 where: short stacking energy: -233.391 Base-Backbone interact. energy: -0.453 local terms energy: -247.185602 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -52.812 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -64.717 Dist. restrs. and SS energy: -131.400 (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: 473 Temperature: 1.100000 Total energy: -893.277630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.277630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.277630 (E_RNA) where: Base-Base interactions energy: -510.109 where: short stacking energy: -213.482 Base-Backbone interact. energy: 1.521 local terms energy: -249.689273 where: bonds (distance) C4'-P energy: -55.047 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -57.582 Dist. restrs. and SS energy: -135.000 (S_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: 473 Temperature: 1.150000 Total energy: -880.743853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.743853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.743853 (E_RNA) where: Base-Base interactions energy: -514.495 where: short stacking energy: -215.966 Base-Backbone interact. energy: 0.042 local terms energy: -231.291161 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -57.042 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: -135.000 (S_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: 473 Temperature: 1.200000 Total energy: -804.433527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.433527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.633527 (E_RNA) where: Base-Base interactions energy: -457.555 where: short stacking energy: -190.070 Base-Backbone interact. energy: -0.555 local terms energy: -209.523425 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -55.171 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: -136.800 (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: 473 Temperature: 1.250000 Total energy: -837.564817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.564817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.764817 (E_RNA) where: Base-Base interactions energy: -505.721 where: short stacking energy: -197.595 Base-Backbone interact. energy: 3.691 local terms energy: -198.735415 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: -136.800 (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: 473 Temperature: 1.300000 Total energy: -737.911793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.911793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.911793 (E_RNA) where: Base-Base interactions energy: -404.784 where: short stacking energy: -154.939 Base-Backbone interact. energy: -1.592 local terms energy: -196.535596 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -683.985545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.985545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.585545 (E_RNA) where: Base-Base interactions energy: -371.667 where: short stacking energy: -142.892 Base-Backbone interact. energy: -1.333 local terms energy: -188.585940 where: bonds (distance) C4'-P energy: -47.822 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -32.876 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: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1059.014921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.014921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.214921 (E_RNA) where: Base-Base interactions energy: -655.783 where: short stacking energy: -264.029 Base-Backbone interact. energy: -0.656 local terms energy: -265.776667 where: bonds (distance) C4'-P energy: -57.547 bonds (distance) P-C4' energy: -54.180 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -66.801 Dist. restrs. and SS energy: -136.800 (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: 474 Temperature: 0.950000 Total energy: -1014.665413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.665413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.465413 (E_RNA) where: Base-Base interactions energy: -612.051 where: short stacking energy: -249.151 Base-Backbone interact. energy: -1.493 local terms energy: -267.920894 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -69.339 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -995.034153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.034153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.634153 (E_RNA) where: Base-Base interactions energy: -611.139 where: short stacking energy: -237.045 Base-Backbone interact. energy: 1.686 local terms energy: -254.181085 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -54.737 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -58.610 Dist. restrs. and SS energy: -131.400 (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: 474 Temperature: 1.050000 Total energy: -957.397734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.397734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.197734 (E_RNA) where: Base-Base interactions energy: -564.490 where: short stacking energy: -228.450 Base-Backbone interact. energy: -0.157 local terms energy: -259.550814 where: bonds (distance) C4'-P energy: -57.886 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -64.807 Dist. restrs. and SS energy: -133.200 (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: 474 Temperature: 1.100000 Total energy: -902.923140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.923140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.323140 (E_RNA) where: Base-Base interactions energy: -539.274 where: short stacking energy: -231.708 Base-Backbone interact. energy: 4.230 local terms energy: -238.278854 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -57.867 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -868.897154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.897154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.697154 (E_RNA) where: Base-Base interactions energy: -502.771 where: short stacking energy: -187.355 Base-Backbone interact. energy: -0.234 local terms energy: -232.691775 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -43.737 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -55.806 Dist. restrs. and SS energy: -133.200 (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: 474 Temperature: 1.200000 Total energy: -848.564662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.564662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.364662 (E_RNA) where: Base-Base interactions energy: -499.214 where: short stacking energy: -193.818 Base-Backbone interact. energy: -0.450 local terms energy: -215.699988 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -54.747 Dist. restrs. and SS energy: -133.200 (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: 474 Temperature: 1.250000 Total energy: -784.270679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.270679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.070679 (E_RNA) where: Base-Base interactions energy: -433.090 where: short stacking energy: -164.315 Base-Backbone interact. energy: 0.697 local terms energy: -218.677849 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: -133.200 (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: 474 Temperature: 1.300000 Total energy: -743.245969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.245969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.245969 (E_RNA) where: Base-Base interactions energy: -425.631 where: short stacking energy: -159.966 Base-Backbone interact. energy: 2.395 local terms energy: -185.009912 where: bonds (distance) C4'-P energy: -49.513 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -714.636970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.636970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.836970 (E_RNA) where: Base-Base interactions energy: -414.144 where: short stacking energy: -171.391 Base-Backbone interact. energy: 4.629 local terms energy: -186.322139 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -34.011 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: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1042.404057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.404057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.404057 (E_RNA) where: Base-Base interactions energy: -645.360 where: short stacking energy: -250.976 Base-Backbone interact. energy: 2.018 local terms energy: -264.062716 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -55.730 flat angles C4'-P-C4' energy: -61.530 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -66.314 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1026.270816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.270816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.470816 (E_RNA) where: Base-Base interactions energy: -621.347 where: short stacking energy: -241.717 Base-Backbone interact. energy: -1.061 local terms energy: -267.062197 where: bonds (distance) C4'-P energy: -52.242 bonds (distance) P-C4' energy: -56.090 flat angles C4'-P-C4' energy: -55.385 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -66.249 Dist. restrs. and SS energy: -136.800 (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: 475 Temperature: 1.000000 Total energy: -997.751972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.751972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.751972 (E_RNA) where: Base-Base interactions energy: -610.196 where: short stacking energy: -237.318 Base-Backbone interact. energy: -2.107 local terms energy: -250.449733 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -65.307 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -55.946 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -935.365942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.365942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.565942 (E_RNA) where: Base-Base interactions energy: -547.565 where: short stacking energy: -230.250 Base-Backbone interact. energy: -0.603 local terms energy: -250.397792 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: -136.800 (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: 475 Temperature: 1.100000 Total energy: -878.175136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.175136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.375137 (E_RNA) where: Base-Base interactions energy: -514.599 where: short stacking energy: -205.704 Base-Backbone interact. energy: 0.454 local terms energy: -227.230124 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -851.032331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.032331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.032331 (E_RNA) where: Base-Base interactions energy: -484.522 where: short stacking energy: -184.438 Base-Backbone interact. energy: -0.956 local terms energy: -230.554990 where: bonds (distance) C4'-P energy: -53.413 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -56.419 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -815.723063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.723063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.523063 (E_RNA) where: Base-Base interactions energy: -453.512 where: short stacking energy: -177.375 Base-Backbone interact. energy: -1.163 local terms energy: -227.848353 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -54.869 Dist. restrs. and SS energy: -133.200 (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: 475 Temperature: 1.250000 Total energy: -801.006032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.006032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.206032 (E_RNA) where: Base-Base interactions energy: -447.655 where: short stacking energy: -181.542 Base-Backbone interact. energy: -0.578 local terms energy: -215.972456 where: bonds (distance) C4'-P energy: -52.793 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: -136.800 (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: 475 Temperature: 1.300000 Total energy: -767.172088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.172088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.172088 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -180.342 Base-Backbone interact. energy: 0.157 local terms energy: -195.236676 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -704.338402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.338402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.138402 (E_RNA) where: Base-Base interactions energy: -386.684 where: short stacking energy: -140.764 Base-Backbone interact. energy: 4.652 local terms energy: -207.106786 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -23.271 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: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1063.144400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.144400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.344400 (E_RNA) where: Base-Base interactions energy: -647.592 where: short stacking energy: -258.316 Base-Backbone interact. energy: -1.089 local terms energy: -277.663940 where: bonds (distance) C4'-P energy: -59.772 bonds (distance) P-C4' energy: -56.146 flat angles C4'-P-C4' energy: -59.274 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: -136.800 (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: 476 Temperature: 0.950000 Total energy: -1018.194831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.194831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.994831 (E_RNA) where: Base-Base interactions energy: -614.654 where: short stacking energy: -243.248 Base-Backbone interact. energy: -1.120 local terms energy: -269.221103 where: bonds (distance) C4'-P energy: -56.334 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -57.245 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -69.274 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -990.647221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.647221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.847221 (E_RNA) where: Base-Base interactions energy: -611.620 where: short stacking energy: -231.508 Base-Backbone interact. energy: -2.468 local terms energy: -239.759705 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -56.769 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -59.217 Dist. restrs. and SS energy: -136.800 (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: 476 Temperature: 1.050000 Total energy: -946.755055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.755055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.355055 (E_RNA) where: Base-Base interactions energy: -554.918 where: short stacking energy: -203.720 Base-Backbone interact. energy: -0.647 local terms energy: -259.790302 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -58.008 flat angles C4'-P-C4' energy: -59.308 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -61.876 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -868.837852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.837852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.637852 (E_RNA) where: Base-Base interactions energy: -503.257 where: short stacking energy: -215.681 Base-Backbone interact. energy: 1.122 local terms energy: -233.502262 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -47.470 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: -133.200 (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: 476 Temperature: 1.150000 Total energy: -818.912468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.912468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.912468 (E_RNA) where: Base-Base interactions energy: -463.093 where: short stacking energy: -181.305 Base-Backbone interact. energy: -0.858 local terms energy: -219.961445 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: -135.000 (S_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: 476 Temperature: 1.200000 Total energy: -797.450063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.450063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.450063 (E_RNA) where: Base-Base interactions energy: -446.991 where: short stacking energy: -190.960 Base-Backbone interact. energy: 5.274 local terms energy: -220.733385 where: bonds (distance) C4'-P energy: -52.223 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: -135.000 (S_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: 476 Temperature: 1.250000 Total energy: -801.478532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.478532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.478532 (E_RNA) where: Base-Base interactions energy: -457.369 where: short stacking energy: -182.739 Base-Backbone interact. energy: -1.213 local terms energy: -207.896276 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -54.732 Dist. restrs. and SS energy: -135.000 (S_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: 476 Temperature: 1.300000 Total energy: -747.761403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.761403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.561403 (E_RNA) where: Base-Base interactions energy: -417.077 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.312 local terms energy: -197.171852 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -48.503 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -699.901516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.901516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.501516 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -162.810 Base-Backbone interact. energy: 0.110 local terms energy: -187.093769 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -39.476 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: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1049.674848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.674848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.874848 (E_RNA) where: Base-Base interactions energy: -651.342 where: short stacking energy: -256.362 Base-Backbone interact. energy: -1.636 local terms energy: -259.896734 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -59.252 flat angles C4'-P-C4' energy: -61.113 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -64.233 Dist. restrs. and SS energy: -136.800 (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: 477 Temperature: 0.950000 Total energy: -1023.051475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.051475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.051475 (E_RNA) where: Base-Base interactions energy: -621.421 where: short stacking energy: -228.983 Base-Backbone interact. energy: -3.522 local terms energy: -263.108171 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -56.868 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -69.023 Dist. restrs. and SS energy: -135.000 (S_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: 477 Temperature: 1.000000 Total energy: -1004.220669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.220669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.420669 (E_RNA) where: Base-Base interactions energy: -616.616 where: short stacking energy: -238.687 Base-Backbone interact. energy: -1.060 local terms energy: -249.744247 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -57.464 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -61.953 Dist. restrs. and SS energy: -136.800 (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: 477 Temperature: 1.050000 Total energy: -944.543581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.543581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.743581 (E_RNA) where: Base-Base interactions energy: -572.042 where: short stacking energy: -208.056 Base-Backbone interact. energy: -0.070 local terms energy: -235.631585 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -61.458 Dist. restrs. and SS energy: -136.800 (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: 477 Temperature: 1.100000 Total energy: -884.324542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.324542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.724542 (E_RNA) where: Base-Base interactions energy: -516.431 where: short stacking energy: -209.086 Base-Backbone interact. energy: -2.126 local terms energy: -236.166576 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -51.477 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -56.362 Dist. restrs. and SS energy: -129.600 (S_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: 477 Temperature: 1.150000 Total energy: -833.421294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.421294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.221294 (E_RNA) where: Base-Base interactions energy: -467.786 where: short stacking energy: -193.449 Base-Backbone interact. energy: -0.432 local terms energy: -232.002827 where: bonds (distance) C4'-P energy: -51.233 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -44.686 Dist. restrs. and SS energy: -133.200 (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: 477 Temperature: 1.200000 Total energy: -791.794761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.794761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.594761 (E_RNA) where: Base-Base interactions energy: -448.316 where: short stacking energy: -172.958 Base-Backbone interact. energy: -1.698 local terms energy: -208.580745 where: bonds (distance) C4'-P energy: -54.334 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: -133.200 (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: 477 Temperature: 1.250000 Total energy: -771.674330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.674330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.274330 (E_RNA) where: Base-Base interactions energy: -437.055 where: short stacking energy: -159.034 Base-Backbone interact. energy: -1.795 local terms energy: -201.424488 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -60.932 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: -131.400 (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: 477 Temperature: 1.300000 Total energy: -732.766844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.766844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.766844 (E_RNA) where: Base-Base interactions energy: -398.201 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.964 local terms energy: -198.601471 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -41.303 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -682.066839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.066839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.666839 (E_RNA) where: Base-Base interactions energy: -383.715 where: short stacking energy: -160.097 Base-Backbone interact. energy: 0.429 local terms energy: -176.380146 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -32.424 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: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1038.556298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.556298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.756298 (E_RNA) where: Base-Base interactions energy: -619.912 where: short stacking energy: -236.610 Base-Backbone interact. energy: 2.000 local terms energy: -283.844486 where: bonds (distance) C4'-P energy: -58.831 bonds (distance) P-C4' energy: -55.930 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -71.391 Dist. restrs. and SS energy: -136.800 (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: 478 Temperature: 0.950000 Total energy: -1027.542852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.542852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.742852 (E_RNA) where: Base-Base interactions energy: -626.090 where: short stacking energy: -249.622 Base-Backbone interact. energy: -0.544 local terms energy: -264.109075 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -59.244 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -66.624 Dist. restrs. and SS energy: -136.800 (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: 478 Temperature: 1.000000 Total energy: -969.555077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.555077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.155077 (E_RNA) where: Base-Base interactions energy: -590.305 where: short stacking energy: -234.904 Base-Backbone interact. energy: 1.216 local terms energy: -249.065968 where: bonds (distance) C4'-P energy: -56.478 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -62.999 Dist. restrs. and SS energy: -131.400 (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: 478 Temperature: 1.050000 Total energy: -981.640530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.640530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.240530 (E_RNA) where: Base-Base interactions energy: -609.671 where: short stacking energy: -227.317 Base-Backbone interact. energy: -1.812 local terms energy: -238.757793 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -55.895 Dist. restrs. and SS energy: -131.400 (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: 478 Temperature: 1.100000 Total energy: -887.287804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.287804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.287804 (E_RNA) where: Base-Base interactions energy: -507.597 where: short stacking energy: -203.745 Base-Backbone interact. energy: -0.628 local terms energy: -244.063075 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -54.687 flat angles P-C4'-P energy: -40.305 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -898.639618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.639618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.439618 (E_RNA) where: Base-Base interactions energy: -523.437 where: short stacking energy: -206.694 Base-Backbone interact. energy: 1.016 local terms energy: -243.018912 where: bonds (distance) C4'-P energy: -49.698 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -43.806 tors. eta vs tors. theta energy: -63.559 Dist. restrs. and SS energy: -133.200 (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: 478 Temperature: 1.200000 Total energy: -807.920098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.920098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.920098 (E_RNA) where: Base-Base interactions energy: -449.874 where: short stacking energy: -187.435 Base-Backbone interact. energy: 0.282 local terms energy: -223.328459 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -53.943 flat angles C4'-P-C4' energy: -47.125 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: -135.000 (S_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: 478 Temperature: 1.250000 Total energy: -800.711937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.711937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.111938 (E_RNA) where: Base-Base interactions energy: -457.586 where: short stacking energy: -180.441 Base-Backbone interact. energy: 2.724 local terms energy: -216.249779 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -39.562 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -716.477768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.477768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.477768 (E_RNA) where: Base-Base interactions energy: -391.411 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.421 local terms energy: -189.646349 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -658.609190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.609190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.809190 (E_RNA) where: Base-Base interactions energy: -362.729 where: short stacking energy: -126.200 Base-Backbone interact. energy: -0.954 local terms energy: -176.125416 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -47.968 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -13.766 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: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1042.432325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.432325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.432325 (E_RNA) where: Base-Base interactions energy: -621.453 where: short stacking energy: -236.503 Base-Backbone interact. energy: 0.247 local terms energy: -286.226599 where: bonds (distance) C4'-P energy: -62.719 bonds (distance) P-C4' energy: -55.152 flat angles C4'-P-C4' energy: -58.082 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -69.146 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1021.022327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.022327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.022327 (E_RNA) where: Base-Base interactions energy: -621.620 where: short stacking energy: -250.489 Base-Backbone interact. energy: -0.825 local terms energy: -263.577403 where: bonds (distance) C4'-P energy: -56.406 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -58.349 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -70.219 Dist. restrs. and SS energy: -135.000 (S_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: 479 Temperature: 1.000000 Total energy: -973.430240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.430240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.030240 (E_RNA) where: Base-Base interactions energy: -576.255 where: short stacking energy: -241.670 Base-Backbone interact. energy: 2.345 local terms energy: -268.120089 where: bonds (distance) C4'-P energy: -58.720 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -59.536 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -71.905 Dist. restrs. and SS energy: -131.400 (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: 479 Temperature: 1.050000 Total energy: -974.630505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.630505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.630505 (E_RNA) where: Base-Base interactions energy: -575.615 where: short stacking energy: -221.689 Base-Backbone interact. energy: -1.637 local terms energy: -262.378846 where: bonds (distance) C4'-P energy: -51.696 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -64.218 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -59.888 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -875.822762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.822762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.422762 (E_RNA) where: Base-Base interactions energy: -497.074 where: short stacking energy: -194.375 Base-Backbone interact. energy: 0.414 local terms energy: -247.762080 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -55.053 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -890.664271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.664271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.464271 (E_RNA) where: Base-Base interactions energy: -537.166 where: short stacking energy: -214.439 Base-Backbone interact. energy: 0.885 local terms energy: -221.183249 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: -133.200 (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: 479 Temperature: 1.200000 Total energy: -790.942259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.942259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.742259 (E_RNA) where: Base-Base interactions energy: -436.411 where: short stacking energy: -180.755 Base-Backbone interact. energy: -1.531 local terms energy: -219.800150 where: bonds (distance) C4'-P energy: -53.585 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: -133.200 (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: 479 Temperature: 1.250000 Total energy: -763.476621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.476621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.276621 (E_RNA) where: Base-Base interactions energy: -423.165 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.867 local terms energy: -206.244225 where: bonds (distance) C4'-P energy: -54.099 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: -133.200 (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: 479 Temperature: 1.300000 Total energy: -754.495833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.495833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.295833 (E_RNA) where: Base-Base interactions energy: -410.077 where: short stacking energy: -155.701 Base-Backbone interact. energy: 0.757 local terms energy: -211.975209 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -51.523 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -703.021033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.021033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.221033 (E_RNA) where: Base-Base interactions energy: -378.939 where: short stacking energy: -135.101 Base-Backbone interact. energy: -1.205 local terms energy: -195.077480 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -32.604 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: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1055.874444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.874444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.074444 (E_RNA) where: Base-Base interactions energy: -657.156 where: short stacking energy: -266.582 Base-Backbone interact. energy: -0.930 local terms energy: -260.988620 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -59.494 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -73.843 Dist. restrs. and SS energy: -136.800 (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: 480 Temperature: 0.950000 Total energy: -1030.800062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.800062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.000062 (E_RNA) where: Base-Base interactions energy: -620.034 where: short stacking energy: -253.131 Base-Backbone interact. energy: -1.451 local terms energy: -272.515009 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -59.039 flat angles C4'-P-C4' energy: -58.089 flat angles P-C4'-P energy: -39.144 tors. eta vs tors. theta energy: -70.473 Dist. restrs. and SS energy: -136.800 (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: 480 Temperature: 1.000000 Total energy: -1026.525659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.525659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.725659 (E_RNA) where: Base-Base interactions energy: -637.710 where: short stacking energy: -225.979 Base-Backbone interact. energy: 1.964 local terms energy: -253.980204 where: bonds (distance) C4'-P energy: -56.977 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -58.072 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -53.289 Dist. restrs. and SS energy: -136.800 (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: 480 Temperature: 1.050000 Total energy: -962.085883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.085883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.885883 (E_RNA) where: Base-Base interactions energy: -568.243 where: short stacking energy: -210.211 Base-Backbone interact. energy: -0.217 local terms energy: -260.425717 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -57.593 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: -133.200 (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: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -918.706811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.706811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.506811 (E_RNA) where: Base-Base interactions energy: -542.223 where: short stacking energy: -210.250 Base-Backbone interact. energy: -0.219 local terms energy: -243.065140 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: -133.200 (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: 480 Temperature: 1.150000 Total energy: -819.477864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.477864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.477864 (E_RNA) where: Base-Base interactions energy: -468.535 where: short stacking energy: -165.972 Base-Backbone interact. energy: 2.022 local terms energy: -217.965497 where: bonds (distance) C4'-P energy: -50.056 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -51.841 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: -135.000 (S_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: 480 Temperature: 1.200000 Total energy: -836.186166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.186166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.186166 (E_RNA) where: Base-Base interactions energy: -483.294 where: short stacking energy: -193.993 Base-Backbone interact. energy: -2.014 local terms energy: -215.877417 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: -135.000 (S_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: 480 Temperature: 1.250000 Total energy: -770.206011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.206011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.406011 (E_RNA) where: Base-Base interactions energy: -429.579 where: short stacking energy: -172.039 Base-Backbone interact. energy: -1.396 local terms energy: -211.431289 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -49.952 flat angles C4'-P-C4' energy: -61.776 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -38.528 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: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -733.565408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.565408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.965408 (E_RNA) where: Base-Base interactions energy: -425.431 where: short stacking energy: -165.529 Base-Backbone interact. energy: -1.891 local terms energy: -176.643595 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -45.798 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -35.985 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: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -626.401134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.401134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.801134 (E_RNA) where: Base-Base interactions energy: -344.623 where: short stacking energy: -127.009 Base-Backbone interact. energy: 0.306 local terms energy: -170.483982 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -21.860 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: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1038.188881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.188881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.388881 (E_RNA) where: Base-Base interactions energy: -631.122 where: short stacking energy: -243.309 Base-Backbone interact. energy: -0.879 local terms energy: -269.388005 where: bonds (distance) C4'-P energy: -52.252 bonds (distance) P-C4' energy: -59.385 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -67.494 Dist. restrs. and SS energy: -136.800 (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: 481 Temperature: 0.950000 Total energy: -1022.647419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.647419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.847419 (E_RNA) where: Base-Base interactions energy: -631.888 where: short stacking energy: -242.008 Base-Backbone interact. energy: -0.652 local terms energy: -253.308116 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -49.938 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -58.153 Dist. restrs. and SS energy: -136.800 (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: 481 Temperature: 1.000000 Total energy: -1011.463810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.463810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.263810 (E_RNA) where: Base-Base interactions energy: -609.823 where: short stacking energy: -238.766 Base-Backbone interact. energy: 0.027 local terms energy: -268.467432 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -57.273 flat angles C4'-P-C4' energy: -54.195 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -68.211 Dist. restrs. and SS energy: -133.200 (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: 481 Temperature: 1.050000 Total energy: -1001.233284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.233284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.233284 (E_RNA) where: Base-Base interactions energy: -593.293 where: short stacking energy: -220.811 Base-Backbone interact. energy: -0.825 local terms energy: -272.115638 where: bonds (distance) C4'-P energy: -55.912 bonds (distance) P-C4' energy: -54.961 flat angles C4'-P-C4' energy: -60.433 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -65.545 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -935.285838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.285838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.485838 (E_RNA) where: Base-Base interactions energy: -567.469 where: short stacking energy: -228.345 Base-Backbone interact. energy: -0.501 local terms energy: -230.516350 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -51.327 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -60.490 Dist. restrs. and SS energy: -136.800 (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: 481 Temperature: 1.150000 Total energy: -810.500103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.500103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.500103 (E_RNA) where: Base-Base interactions energy: -470.606 where: short stacking energy: -175.913 Base-Backbone interact. energy: 1.213 local terms energy: -206.106318 where: bonds (distance) C4'-P energy: -50.602 bonds (distance) P-C4' energy: -51.900 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: -135.000 (S_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: 481 Temperature: 1.200000 Total energy: -803.256308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.256308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.056308 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -177.757 Base-Backbone interact. energy: 0.494 local terms energy: -239.984546 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -58.648 flat angles C4'-P-C4' energy: -57.011 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: -133.200 (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: 481 Temperature: 1.250000 Total energy: -787.994649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.994649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.594649 (E_RNA) where: Base-Base interactions energy: -434.863 where: short stacking energy: -163.387 Base-Backbone interact. energy: -1.973 local terms energy: -219.758601 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: -131.400 (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: 481 Temperature: 1.300000 Total energy: -773.184257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.184257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.184257 (E_RNA) where: Base-Base interactions energy: -431.738 where: short stacking energy: -163.997 Base-Backbone interact. energy: -1.503 local terms energy: -204.943336 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -610.412608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.412608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.212608 (E_RNA) where: Base-Base interactions energy: -318.202 where: short stacking energy: -139.500 Base-Backbone interact. energy: 1.900 local terms energy: -196.909900 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -24.447 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: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1054.092499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.092499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.292499 (E_RNA) where: Base-Base interactions energy: -642.016 where: short stacking energy: -250.123 Base-Backbone interact. energy: -1.214 local terms energy: -274.062663 where: bonds (distance) C4'-P energy: -54.791 bonds (distance) P-C4' energy: -60.374 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -41.351 tors. eta vs tors. theta energy: -61.397 Dist. restrs. and SS energy: -136.800 (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: 482 Temperature: 0.950000 Total energy: -1036.537107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.537107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.737107 (E_RNA) where: Base-Base interactions energy: -629.168 where: short stacking energy: -244.827 Base-Backbone interact. energy: 0.638 local terms energy: -271.207352 where: bonds (distance) C4'-P energy: -53.911 bonds (distance) P-C4' energy: -59.254 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -67.126 Dist. restrs. and SS energy: -136.800 (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: 482 Temperature: 1.000000 Total energy: -999.963810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.963810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.163810 (E_RNA) where: Base-Base interactions energy: -596.900 where: short stacking energy: -243.854 Base-Backbone interact. energy: 0.764 local terms energy: -267.027004 where: bonds (distance) C4'-P energy: -54.459 bonds (distance) P-C4' energy: -51.009 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -67.233 Dist. restrs. and SS energy: -136.800 (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: 482 Temperature: 1.050000 Total energy: -936.222501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.222501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.222501 (E_RNA) where: Base-Base interactions energy: -561.956 where: short stacking energy: -209.044 Base-Backbone interact. energy: -0.843 local terms energy: -238.424165 where: bonds (distance) C4'-P energy: -47.784 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -927.866279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.866279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.666279 (E_RNA) where: Base-Base interactions energy: -568.808 where: short stacking energy: -233.774 Base-Backbone interact. energy: 0.228 local terms energy: -226.086191 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -65.206 Dist. restrs. and SS energy: -133.200 (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: 482 Temperature: 1.150000 Total energy: -858.697695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.697695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.697695 (E_RNA) where: Base-Base interactions energy: -512.028 where: short stacking energy: -195.825 Base-Backbone interact. energy: -1.622 local terms energy: -210.047264 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -814.596853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.596853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.596853 (E_RNA) where: Base-Base interactions energy: -468.010 where: short stacking energy: -183.077 Base-Backbone interact. energy: 2.185 local terms energy: -213.771561 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -26.013 Dist. restrs. and SS energy: -135.000 (S_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: 482 Temperature: 1.250000 Total energy: -794.252997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.252997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.052997 (E_RNA) where: Base-Base interactions energy: -459.032 where: short stacking energy: -183.326 Base-Backbone interact. energy: 0.012 local terms energy: -202.032935 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -42.972 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -761.276626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.276626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.476626 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -164.425 Base-Backbone interact. energy: -1.833 local terms energy: -186.142313 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -697.595941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.595941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.195941 (E_RNA) where: Base-Base interactions energy: -391.638 where: short stacking energy: -150.557 Base-Backbone interact. energy: 4.101 local terms energy: -187.658110 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -38.039 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: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1048.155952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.155952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.755952 (E_RNA) where: Base-Base interactions energy: -653.646 where: short stacking energy: -248.620 Base-Backbone interact. energy: -1.117 local terms energy: -261.992600 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -59.967 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -63.428 Dist. restrs. and SS energy: -131.400 (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: 483 Temperature: 0.950000 Total energy: -1022.091623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.091623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.291623 (E_RNA) where: Base-Base interactions energy: -605.920 where: short stacking energy: -230.400 Base-Backbone interact. energy: 1.638 local terms energy: -281.010265 where: bonds (distance) C4'-P energy: -58.756 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -41.190 tors. eta vs tors. theta energy: -70.147 Dist. restrs. and SS energy: -136.800 (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: 483 Temperature: 1.000000 Total energy: -999.428446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.428446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.228446 (E_RNA) where: Base-Base interactions energy: -602.046 where: short stacking energy: -242.535 Base-Backbone interact. energy: -0.407 local terms energy: -263.775322 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -54.274 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -63.716 Dist. restrs. and SS energy: -133.200 (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: 483 Temperature: 1.050000 Total energy: -967.850942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.850942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.050942 (E_RNA) where: Base-Base interactions energy: -571.523 where: short stacking energy: -229.527 Base-Backbone interact. energy: -0.175 local terms energy: -259.352519 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -42.202 tors. eta vs tors. theta energy: -68.559 Dist. restrs. and SS energy: -136.800 (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: 483 Temperature: 1.100000 Total energy: -922.384248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.384248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.984248 (E_RNA) where: Base-Base interactions energy: -559.910 where: short stacking energy: -209.302 Base-Backbone interact. energy: -0.843 local terms energy: -230.231420 where: bonds (distance) C4'-P energy: -46.495 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -60.755 Dist. restrs. and SS energy: -131.400 (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: 483 Temperature: 1.150000 Total energy: -854.170382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.170382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.370382 (E_RNA) where: Base-Base interactions energy: -480.416 where: short stacking energy: -185.088 Base-Backbone interact. energy: -1.061 local terms energy: -235.892944 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: -136.800 (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: 483 Temperature: 1.200000 Total energy: -792.741595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.741595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.741595 (E_RNA) where: Base-Base interactions energy: -450.782 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.967 local terms energy: -205.992451 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -51.235 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: -135.000 (S_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: 483 Temperature: 1.250000 Total energy: -777.493834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.493834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.293834 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -155.914 Base-Backbone interact. energy: -0.977 local terms energy: -225.976232 where: bonds (distance) C4'-P energy: -58.217 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -755.037458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.037458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.637458 (E_RNA) where: Base-Base interactions energy: -415.693 where: short stacking energy: -161.675 Base-Backbone interact. energy: 2.677 local terms energy: -210.620958 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -682.461840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.461840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.861840 (E_RNA) where: Base-Base interactions energy: -389.551 where: short stacking energy: -144.668 Base-Backbone interact. energy: 0.503 local terms energy: -163.813163 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -24.531 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: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1048.889728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.889728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.889728 (E_RNA) where: Base-Base interactions energy: -637.108 where: short stacking energy: -244.357 Base-Backbone interact. energy: 4.043 local terms energy: -280.825602 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -55.812 flat angles C4'-P-C4' energy: -63.056 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -67.911 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1026.329762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.329762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.529762 (E_RNA) where: Base-Base interactions energy: -626.943 where: short stacking energy: -240.906 Base-Backbone interact. energy: 0.275 local terms energy: -262.861603 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -60.399 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -66.237 Dist. restrs. and SS energy: -136.800 (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: 484 Temperature: 1.000000 Total energy: -1005.562651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.562651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.762651 (E_RNA) where: Base-Base interactions energy: -601.262 where: short stacking energy: -252.065 Base-Backbone interact. energy: -0.484 local terms energy: -267.016557 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -58.756 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -67.508 Dist. restrs. and SS energy: -136.800 (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: 484 Temperature: 1.050000 Total energy: -965.693986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.693986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.893986 (E_RNA) where: Base-Base interactions energy: -560.465 where: short stacking energy: -223.293 Base-Backbone interact. energy: 3.211 local terms energy: -271.639600 where: bonds (distance) C4'-P energy: -52.248 bonds (distance) P-C4' energy: -61.845 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -37.282 tors. eta vs tors. theta energy: -64.002 Dist. restrs. and SS energy: -136.800 (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: 484 Temperature: 1.100000 Total energy: -873.901782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.901782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.701782 (E_RNA) where: Base-Base interactions energy: -479.245 where: short stacking energy: -199.865 Base-Backbone interact. energy: 4.915 local terms energy: -266.372631 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -58.884 flat angles P-C4'-P energy: -40.209 tors. eta vs tors. theta energy: -59.947 Dist. restrs. and SS energy: -133.200 (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: 484 Temperature: 1.150000 Total energy: -906.640516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.640516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.240516 (E_RNA) where: Base-Base interactions energy: -531.609 where: short stacking energy: -230.500 Base-Backbone interact. energy: 2.205 local terms energy: -245.837235 where: bonds (distance) C4'-P energy: -52.311 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -49.103 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -53.934 Dist. restrs. and SS energy: -131.400 (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: 484 Temperature: 1.200000 Total energy: -811.614169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.614169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.814169 (E_RNA) where: Base-Base interactions energy: -471.530 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.576 local terms energy: -202.708365 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -57.678 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: -136.800 (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: 484 Temperature: 1.250000 Total energy: -804.787905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.787905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.787905 (E_RNA) where: Base-Base interactions energy: -468.357 where: short stacking energy: -178.419 Base-Backbone interact. energy: 0.016 local terms energy: -201.447428 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: -135.000 (S_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: 484 Temperature: 1.300000 Total energy: -772.410382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.410382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.410382 (E_RNA) where: Base-Base interactions energy: -453.359 where: short stacking energy: -169.780 Base-Backbone interact. energy: 2.882 local terms energy: -186.933409 where: bonds (distance) C4'-P energy: -37.454 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -751.580002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.580002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.580002 (E_RNA) where: Base-Base interactions energy: -423.385 where: short stacking energy: -163.524 Base-Backbone interact. energy: -1.202 local terms energy: -191.992939 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1045.532257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.532257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.732257 (E_RNA) where: Base-Base interactions energy: -640.786 where: short stacking energy: -254.791 Base-Backbone interact. energy: 0.603 local terms energy: -268.548712 where: bonds (distance) C4'-P energy: -56.842 bonds (distance) P-C4' energy: -56.450 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -66.862 Dist. restrs. and SS energy: -136.800 (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: 485 Temperature: 0.950000 Total energy: -1042.452497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.452497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.452497 (E_RNA) where: Base-Base interactions energy: -649.309 where: short stacking energy: -259.412 Base-Backbone interact. energy: -0.440 local terms energy: -257.703692 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -54.683 flat angles C4'-P-C4' energy: -64.204 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -62.141 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1001.048864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.048864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.448864 (E_RNA) where: Base-Base interactions energy: -595.088 where: short stacking energy: -239.923 Base-Backbone interact. energy: -2.769 local terms energy: -273.591011 where: bonds (distance) C4'-P energy: -54.775 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -61.908 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -60.243 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: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -942.564524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.564524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.764524 (E_RNA) where: Base-Base interactions energy: -555.891 where: short stacking energy: -215.121 Base-Backbone interact. energy: 1.915 local terms energy: -251.788750 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -39.747 tors. eta vs tors. theta energy: -64.074 Dist. restrs. and SS energy: -136.800 (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: 485 Temperature: 1.100000 Total energy: -878.306480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.306480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.306480 (E_RNA) where: Base-Base interactions energy: -527.201 where: short stacking energy: -233.362 Base-Backbone interact. energy: -0.411 local terms energy: -215.694874 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -57.405 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -843.232377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.232377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.232377 (E_RNA) where: Base-Base interactions energy: -478.833 where: short stacking energy: -191.946 Base-Backbone interact. energy: -1.923 local terms energy: -227.476429 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: -135.000 (S_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: 485 Temperature: 1.200000 Total energy: -763.235005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.235005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.235005 (E_RNA) where: Base-Base interactions energy: -430.124 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.962 local terms energy: -197.148929 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -44.872 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: -135.000 (S_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: 485 Temperature: 1.250000 Total energy: -795.333526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.333526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.733526 (E_RNA) where: Base-Base interactions energy: -450.042 where: short stacking energy: -185.003 Base-Backbone interact. energy: -0.454 local terms energy: -215.236807 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -52.899 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -43.222 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: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -772.208403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.208403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.208403 (E_RNA) where: Base-Base interactions energy: -433.580 where: short stacking energy: -159.014 Base-Backbone interact. energy: 1.105 local terms energy: -204.734083 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -732.838568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.838568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.038568 (E_RNA) where: Base-Base interactions energy: -410.216 where: short stacking energy: -149.054 Base-Backbone interact. energy: 0.045 local terms energy: -185.867334 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1042.658435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.658435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.658435 (E_RNA) where: Base-Base interactions energy: -662.615 where: short stacking energy: -243.783 Base-Backbone interact. energy: 1.440 local terms energy: -246.483611 where: bonds (distance) C4'-P energy: -50.403 bonds (distance) P-C4' energy: -64.860 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -57.872 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1039.728621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.728621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.928621 (E_RNA) where: Base-Base interactions energy: -633.996 where: short stacking energy: -251.232 Base-Backbone interact. energy: -1.646 local terms energy: -267.286975 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -56.794 flat angles C4'-P-C4' energy: -57.962 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -67.492 Dist. restrs. and SS energy: -136.800 (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: 486 Temperature: 1.000000 Total energy: -985.108190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.108190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.308190 (E_RNA) where: Base-Base interactions energy: -593.949 where: short stacking energy: -245.218 Base-Backbone interact. energy: -1.374 local terms energy: -252.985112 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: -136.800 (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: 486 Temperature: 1.050000 Total energy: -951.456931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.456931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.656931 (E_RNA) where: Base-Base interactions energy: -563.432 where: short stacking energy: -226.801 Base-Backbone interact. energy: -0.123 local terms energy: -251.101947 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -57.273 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -64.008 Dist. restrs. and SS energy: -136.800 (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: 486 Temperature: 1.100000 Total energy: -877.972047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.972047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.972047 (E_RNA) where: Base-Base interactions energy: -517.117 where: short stacking energy: -226.865 Base-Backbone interact. energy: 1.540 local terms energy: -227.394821 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -52.316 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -58.767 Dist. restrs. and SS energy: -135.000 (S_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: 486 Temperature: 1.150000 Total energy: -902.675795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.675795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.875795 (E_RNA) where: Base-Base interactions energy: -519.679 where: short stacking energy: -196.893 Base-Backbone interact. energy: -0.788 local terms energy: -245.409217 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -58.253 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: -136.800 (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: 486 Temperature: 1.200000 Total energy: -849.754219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.754219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.754219 (E_RNA) where: Base-Base interactions energy: -501.948 where: short stacking energy: -198.342 Base-Backbone interact. energy: 0.214 local terms energy: -213.019779 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: -135.000 (S_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: 486 Temperature: 1.250000 Total energy: -786.028689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.028689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.428689 (E_RNA) where: Base-Base interactions energy: -438.640 where: short stacking energy: -175.629 Base-Backbone interact. energy: -2.894 local terms energy: -214.894501 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -39.660 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: -129.600 (S_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: 486 Temperature: 1.300000 Total energy: -738.449577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.449577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.249577 (E_RNA) where: Base-Base interactions energy: -424.204 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.072 local terms energy: -180.972977 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -745.034432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.034432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.234432 (E_RNA) where: Base-Base interactions energy: -421.391 where: short stacking energy: -173.492 Base-Backbone interact. energy: 0.312 local terms energy: -187.155277 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: -136.800 (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: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1046.104777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.104777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.304777 (E_RNA) where: Base-Base interactions energy: -648.579 where: short stacking energy: -238.953 Base-Backbone interact. energy: -1.671 local terms energy: -259.054627 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -62.792 flat angles P-C4'-P energy: -37.260 tors. eta vs tors. theta energy: -64.527 Dist. restrs. and SS energy: -136.800 (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: 487 Temperature: 0.950000 Total energy: -1033.738890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.738890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.538890 (E_RNA) where: Base-Base interactions energy: -615.620 where: short stacking energy: -244.259 Base-Backbone interact. energy: 1.788 local terms energy: -286.707153 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -58.179 flat angles C4'-P-C4' energy: -65.116 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -69.197 Dist. restrs. and SS energy: -133.200 (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: 487 Temperature: 1.000000 Total energy: -1007.962740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.962740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.162740 (E_RNA) where: Base-Base interactions energy: -590.730 where: short stacking energy: -233.248 Base-Backbone interact. energy: -1.997 local terms energy: -278.435813 where: bonds (distance) C4'-P energy: -55.053 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -58.106 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -75.186 Dist. restrs. and SS energy: -136.800 (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: 487 Temperature: 1.050000 Total energy: -950.230297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.230297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.430297 (E_RNA) where: Base-Base interactions energy: -564.068 where: short stacking energy: -231.116 Base-Backbone interact. energy: -0.301 local terms energy: -249.061803 where: bonds (distance) C4'-P energy: -49.427 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: -136.800 (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: 487 Temperature: 1.100000 Total energy: -889.746516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.746516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.746516 (E_RNA) where: Base-Base interactions energy: -525.785 where: short stacking energy: -223.656 Base-Backbone interact. energy: 1.077 local terms energy: -230.037987 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -58.836 Dist. restrs. and SS energy: -135.000 (S_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: 487 Temperature: 1.150000 Total energy: -877.426443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.426443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.226443 (E_RNA) where: Base-Base interactions energy: -521.954 where: short stacking energy: -216.614 Base-Backbone interact. energy: 0.152 local terms energy: -222.423809 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -53.210 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -845.205895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.205895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.405895 (E_RNA) where: Base-Base interactions energy: -501.833 where: short stacking energy: -191.097 Base-Backbone interact. energy: -0.870 local terms energy: -205.702804 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -777.885581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.885581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.685581 (E_RNA) where: Base-Base interactions energy: -436.103 where: short stacking energy: -167.525 Base-Backbone interact. energy: -2.188 local terms energy: -206.394128 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -53.950 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: -133.200 (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: 487 Temperature: 1.300000 Total energy: -762.371362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.371362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.171362 (E_RNA) where: Base-Base interactions energy: -438.059 where: short stacking energy: -171.884 Base-Backbone interact. energy: -1.739 local terms energy: -189.373145 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -747.522756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.522756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.322756 (E_RNA) where: Base-Base interactions energy: -428.355 where: short stacking energy: -184.254 Base-Backbone interact. energy: -1.155 local terms energy: -184.813059 where: bonds (distance) C4'-P energy: -38.712 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1045.128496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.128496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.328496 (E_RNA) where: Base-Base interactions energy: -623.945 where: short stacking energy: -245.533 Base-Backbone interact. energy: -2.035 local terms energy: -282.348034 where: bonds (distance) C4'-P energy: -53.865 bonds (distance) P-C4' energy: -59.413 flat angles C4'-P-C4' energy: -62.979 flat angles P-C4'-P energy: -41.461 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: -136.800 (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: 488 Temperature: 0.950000 Total energy: -1030.320387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.320387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.520387 (E_RNA) where: Base-Base interactions energy: -633.454 where: short stacking energy: -243.261 Base-Backbone interact. energy: -1.616 local terms energy: -258.450128 where: bonds (distance) C4'-P energy: -42.419 bonds (distance) P-C4' energy: -56.542 flat angles C4'-P-C4' energy: -58.638 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -67.043 Dist. restrs. and SS energy: -136.800 (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: 488 Temperature: 1.000000 Total energy: -988.582676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.582676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.382676 (E_RNA) where: Base-Base interactions energy: -585.572 where: short stacking energy: -221.938 Base-Backbone interact. energy: 0.896 local terms energy: -270.707053 where: bonds (distance) C4'-P energy: -48.844 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -58.984 flat angles P-C4'-P energy: -45.067 tors. eta vs tors. theta energy: -70.629 Dist. restrs. and SS energy: -133.200 (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: 488 Temperature: 1.050000 Total energy: -939.761371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.761371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.561371 (E_RNA) where: Base-Base interactions energy: -567.868 where: short stacking energy: -231.887 Base-Backbone interact. energy: -1.267 local terms energy: -237.426223 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -53.608 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -59.037 Dist. restrs. and SS energy: -133.200 (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: 488 Temperature: 1.100000 Total energy: -907.950835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.950835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.550835 (E_RNA) where: Base-Base interactions energy: -540.420 where: short stacking energy: -218.171 Base-Backbone interact. energy: 2.251 local terms energy: -238.381197 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -54.657 Dist. restrs. and SS energy: -131.400 (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: 488 Temperature: 1.150000 Total energy: -859.586886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.586886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.186886 (E_RNA) where: Base-Base interactions energy: -514.085 where: short stacking energy: -205.356 Base-Backbone interact. energy: 0.936 local terms energy: -215.038357 where: bonds (distance) C4'-P energy: -51.987 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -53.637 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -819.625117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.625117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.825117 (E_RNA) where: Base-Base interactions energy: -456.124 where: short stacking energy: -182.056 Base-Backbone interact. energy: -1.933 local terms energy: -224.768285 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -61.066 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: -136.800 (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: 488 Temperature: 1.250000 Total energy: -812.684237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.684237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.884237 (E_RNA) where: Base-Base interactions energy: -459.555 where: short stacking energy: -174.213 Base-Backbone interact. energy: -1.082 local terms energy: -215.246833 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -773.716508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.716508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.316508 (E_RNA) where: Base-Base interactions energy: -423.219 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.898 local terms energy: -218.199674 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -50.210 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -44.869 Dist. restrs. and SS energy: -131.400 (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: 488 Temperature: 1.350000 Total energy: -740.822266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.822266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.222266 (E_RNA) where: Base-Base interactions energy: -425.223 where: short stacking energy: -160.514 Base-Backbone interact. energy: -1.152 local terms energy: -184.847046 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -21.926 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: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1063.474477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.474477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.474477 (E_RNA) where: Base-Base interactions energy: -655.465 where: short stacking energy: -256.237 Base-Backbone interact. energy: -1.179 local terms energy: -271.830760 where: bonds (distance) C4'-P energy: -58.955 bonds (distance) P-C4' energy: -59.583 flat angles C4'-P-C4' energy: -55.564 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -60.543 Dist. restrs. and SS energy: -135.000 (S_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: 489 Temperature: 0.950000 Total energy: -1029.852857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.852857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.052857 (E_RNA) where: Base-Base interactions energy: -630.090 where: short stacking energy: -230.112 Base-Backbone interact. energy: -1.847 local terms energy: -261.115636 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -60.382 flat angles C4'-P-C4' energy: -58.965 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -57.060 Dist. restrs. and SS energy: -136.800 (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: 489 Temperature: 1.000000 Total energy: -984.354319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.354319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.554319 (E_RNA) where: Base-Base interactions energy: -569.097 where: short stacking energy: -226.648 Base-Backbone interact. energy: -2.503 local terms energy: -275.954080 where: bonds (distance) C4'-P energy: -52.388 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -46.632 tors. eta vs tors. theta energy: -70.858 Dist. restrs. and SS energy: -136.800 (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: 489 Temperature: 1.050000 Total energy: -995.530867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.530867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.730867 (E_RNA) where: Base-Base interactions energy: -614.034 where: short stacking energy: -243.896 Base-Backbone interact. energy: -0.719 local terms energy: -243.977319 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -57.715 flat angles C4'-P-C4' energy: -56.791 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -56.026 Dist. restrs. and SS energy: -136.800 (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: 489 Temperature: 1.100000 Total energy: -919.795421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.795421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.995421 (E_RNA) where: Base-Base interactions energy: -510.167 where: short stacking energy: -212.443 Base-Backbone interact. energy: 1.199 local terms energy: -274.027214 where: bonds (distance) C4'-P energy: -53.963 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -59.592 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -67.176 Dist. restrs. and SS energy: -136.800 (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: 489 Temperature: 1.150000 Total energy: -856.308737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.308737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.908737 (E_RNA) where: Base-Base interactions energy: -485.714 where: short stacking energy: -208.654 Base-Backbone interact. energy: 2.527 local terms energy: -241.722100 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -48.998 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -57.943 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -774.597331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.597331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.397331 (E_RNA) where: Base-Base interactions energy: -425.014 where: short stacking energy: -175.676 Base-Backbone interact. energy: 0.858 local terms energy: -217.240897 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -62.601 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: -133.200 (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: 489 Temperature: 1.250000 Total energy: -774.676160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.676160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.076160 (E_RNA) where: Base-Base interactions energy: -451.123 where: short stacking energy: -177.783 Base-Backbone interact. energy: -2.041 local terms energy: -191.912123 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -47.997 flat angles C4'-P-C4' energy: -59.773 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -24.698 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: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -761.364555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.364555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.164555 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -161.614 Base-Backbone interact. energy: -0.080 local terms energy: -202.856438 where: bonds (distance) C4'-P energy: -48.012 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -51.508 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: -133.200 (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: 489 Temperature: 1.350000 Total energy: -732.941228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.941228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.341228 (E_RNA) where: Base-Base interactions energy: -410.154 where: short stacking energy: -154.959 Base-Backbone interact. energy: 2.223 local terms energy: -195.410611 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1052.598606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.598606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.798606 (E_RNA) where: Base-Base interactions energy: -646.520 where: short stacking energy: -242.450 Base-Backbone interact. energy: -1.101 local terms energy: -268.177176 where: bonds (distance) C4'-P energy: -54.557 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -43.253 tors. eta vs tors. theta energy: -61.639 Dist. restrs. and SS energy: -136.800 (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: 490 Temperature: 0.950000 Total energy: -1035.118951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.118951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.118951 (E_RNA) where: Base-Base interactions energy: -618.221 where: short stacking energy: -246.092 Base-Backbone interact. energy: -1.336 local terms energy: -280.561378 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -56.578 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -71.994 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -995.513367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.513367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.713367 (E_RNA) where: Base-Base interactions energy: -583.713 where: short stacking energy: -242.821 Base-Backbone interact. energy: -1.331 local terms energy: -273.668936 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -56.469 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -44.384 tors. eta vs tors. theta energy: -70.429 Dist. restrs. and SS energy: -136.800 (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: 490 Temperature: 1.050000 Total energy: -981.465769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.465769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.265770 (E_RNA) where: Base-Base interactions energy: -613.751 where: short stacking energy: -233.782 Base-Backbone interact. energy: -1.316 local terms energy: -233.197951 where: bonds (distance) C4'-P energy: -48.079 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -60.067 Dist. restrs. and SS energy: -133.200 (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: 490 Temperature: 1.100000 Total energy: -870.929058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.929058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.129058 (E_RNA) where: Base-Base interactions energy: -476.281 where: short stacking energy: -190.547 Base-Backbone interact. energy: -0.797 local terms energy: -257.051089 where: bonds (distance) C4'-P energy: -51.815 bonds (distance) P-C4' energy: -58.120 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -58.683 Dist. restrs. and SS energy: -136.800 (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: 490 Temperature: 1.150000 Total energy: -865.291449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.291449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.091449 (E_RNA) where: Base-Base interactions energy: -505.846 where: short stacking energy: -208.402 Base-Backbone interact. energy: 3.185 local terms energy: -229.431318 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -59.421 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -808.612443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.612443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.812443 (E_RNA) where: Base-Base interactions energy: -481.253 where: short stacking energy: -196.644 Base-Backbone interact. energy: -0.659 local terms energy: -189.900997 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: -136.800 (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: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -781.319363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.319363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.119363 (E_RNA) where: Base-Base interactions energy: -456.109 where: short stacking energy: -182.557 Base-Backbone interact. energy: 0.417 local terms energy: -192.426850 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -49.686 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: -133.200 (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: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -792.295899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.295899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.295899 (E_RNA) where: Base-Base interactions energy: -444.589 where: short stacking energy: -180.989 Base-Backbone interact. energy: 0.059 local terms energy: -212.765278 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -59.459 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: -135.000 (S_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: 490 Temperature: 1.350000 Total energy: -710.283523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.283523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.683523 (E_RNA) where: Base-Base interactions energy: -373.920 where: short stacking energy: -144.637 Base-Backbone interact. energy: -1.056 local terms energy: -205.708139 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -34.068 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1058.212044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.212044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.212044 (E_RNA) where: Base-Base interactions energy: -655.315 where: short stacking energy: -249.061 Base-Backbone interact. energy: -0.706 local terms energy: -267.191380 where: bonds (distance) C4'-P energy: -51.366 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -60.241 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -63.578 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1041.704509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.704509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.704509 (E_RNA) where: Base-Base interactions energy: -635.239 where: short stacking energy: -254.696 Base-Backbone interact. energy: -0.568 local terms energy: -270.896670 where: bonds (distance) C4'-P energy: -58.328 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -56.727 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -70.011 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -991.863243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.863243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.063243 (E_RNA) where: Base-Base interactions energy: -596.310 where: short stacking energy: -244.939 Base-Backbone interact. energy: -0.284 local terms energy: -258.468916 where: bonds (distance) C4'-P energy: -50.823 bonds (distance) P-C4' energy: -49.486 flat angles C4'-P-C4' energy: -60.418 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -62.627 Dist. restrs. and SS energy: -136.800 (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: 491 Temperature: 1.050000 Total energy: -1004.914648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.914648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.714648 (E_RNA) where: Base-Base interactions energy: -596.727 where: short stacking energy: -217.837 Base-Backbone interact. energy: -0.680 local terms energy: -274.307728 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -56.511 flat angles C4'-P-C4' energy: -58.129 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -64.232 Dist. restrs. and SS energy: -133.200 (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: 491 Temperature: 1.100000 Total energy: -886.625722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.625722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.625723 (E_RNA) where: Base-Base interactions energy: -504.403 where: short stacking energy: -222.115 Base-Backbone interact. energy: 0.610 local terms energy: -247.832635 where: bonds (distance) C4'-P energy: -55.591 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -53.675 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -59.030 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -880.906169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.906169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.906169 (E_RNA) where: Base-Base interactions energy: -512.269 where: short stacking energy: -202.003 Base-Backbone interact. energy: 3.079 local terms energy: -236.716380 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -56.276 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -811.528186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.528186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.728186 (E_RNA) where: Base-Base interactions energy: -472.665 where: short stacking energy: -189.830 Base-Backbone interact. energy: -0.453 local terms energy: -210.610131 where: bonds (distance) C4'-P energy: -39.483 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -51.352 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: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -813.486529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.486529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.086529 (E_RNA) where: Base-Base interactions energy: -467.716 where: short stacking energy: -184.852 Base-Backbone interact. energy: -1.973 local terms energy: -212.398274 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -57.370 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -760.323246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.323246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.123246 (E_RNA) where: Base-Base interactions energy: -419.319 where: short stacking energy: -160.408 Base-Backbone interact. energy: 3.757 local terms energy: -211.560479 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -41.723 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -34.762 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: -133.200 (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: 491 Temperature: 1.350000 Total energy: -720.571800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.571800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.371800 (E_RNA) where: Base-Base interactions energy: -408.613 where: short stacking energy: -154.582 Base-Backbone interact. energy: 3.847 local terms energy: -182.606234 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1055.972667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.972667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.772667 (E_RNA) where: Base-Base interactions energy: -653.860 where: short stacking energy: -243.885 Base-Backbone interact. energy: -1.268 local terms energy: -267.644593 where: bonds (distance) C4'-P energy: -56.268 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -63.816 Dist. restrs. and SS energy: -133.200 (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: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1028.299879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.299879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.499879 (E_RNA) where: Base-Base interactions energy: -630.923 where: short stacking energy: -233.615 Base-Backbone interact. energy: -1.646 local terms energy: -258.930812 where: bonds (distance) C4'-P energy: -55.385 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -30.765 tors. eta vs tors. theta energy: -61.772 Dist. restrs. and SS energy: -136.800 (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: 492 Temperature: 1.000000 Total energy: -1028.984111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.984111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.984111 (E_RNA) where: Base-Base interactions energy: -631.063 where: short stacking energy: -246.311 Base-Backbone interact. energy: -3.931 local terms energy: -258.990051 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -57.399 flat angles P-C4'-P energy: -40.205 tors. eta vs tors. theta energy: -66.302 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -971.285039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.285039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.485039 (E_RNA) where: Base-Base interactions energy: -594.072 where: short stacking energy: -248.119 Base-Backbone interact. energy: -0.444 local terms energy: -239.968879 where: bonds (distance) C4'-P energy: -47.814 bonds (distance) P-C4' energy: -55.844 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: -136.800 (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: 492 Temperature: 1.100000 Total energy: -904.098837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.098837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.898837 (E_RNA) where: Base-Base interactions energy: -548.845 where: short stacking energy: -220.011 Base-Backbone interact. energy: 5.179 local terms energy: -227.232539 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: -133.200 (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: 492 Temperature: 1.150000 Total energy: -824.691162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.691162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.491162 (E_RNA) where: Base-Base interactions energy: -459.468 where: short stacking energy: -184.240 Base-Backbone interact. energy: -2.269 local terms energy: -229.754665 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -828.894995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.894995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.694995 (E_RNA) where: Base-Base interactions energy: -468.288 where: short stacking energy: -192.568 Base-Backbone interact. energy: -0.003 local terms energy: -227.403818 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -48.770 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -42.914 Dist. restrs. and SS energy: -133.200 (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: 492 Temperature: 1.250000 Total energy: -781.704968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.704968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.504968 (E_RNA) where: Base-Base interactions energy: -438.205 where: short stacking energy: -176.370 Base-Backbone interact. energy: -0.680 local terms energy: -209.619872 where: bonds (distance) C4'-P energy: -50.411 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: -133.200 (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: 492 Temperature: 1.300000 Total energy: -723.405077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.405077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.805077 (E_RNA) where: Base-Base interactions energy: -382.634 where: short stacking energy: -135.976 Base-Backbone interact. energy: -3.041 local terms energy: -208.130241 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -32.792 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: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -741.122404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.122404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.122404 (E_RNA) where: Base-Base interactions energy: -423.623 where: short stacking energy: -157.273 Base-Backbone interact. energy: -1.032 local terms energy: -181.467076 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -41.817 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1064.205948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.205948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.405948 (E_RNA) where: Base-Base interactions energy: -655.554 where: short stacking energy: -247.963 Base-Backbone interact. energy: -0.039 local terms energy: -271.812654 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -55.744 flat angles C4'-P-C4' energy: -63.172 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -70.235 Dist. restrs. and SS energy: -136.800 (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: 493 Temperature: 0.950000 Total energy: -1019.866272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.866272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.066272 (E_RNA) where: Base-Base interactions energy: -619.141 where: short stacking energy: -231.460 Base-Backbone interact. energy: -1.491 local terms energy: -262.434490 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -55.942 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: -136.800 (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: 493 Temperature: 1.000000 Total energy: -1012.611830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.611830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.611830 (E_RNA) where: Base-Base interactions energy: -624.531 where: short stacking energy: -254.103 Base-Backbone interact. energy: 2.738 local terms energy: -255.819469 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -58.790 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -66.502 Dist. restrs. and SS energy: -135.000 (S_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: 493 Temperature: 1.050000 Total energy: -976.856573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.856573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.856573 (E_RNA) where: Base-Base interactions energy: -600.829 where: short stacking energy: -239.146 Base-Backbone interact. energy: -1.411 local terms energy: -239.616189 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -63.467 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -920.058034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.058034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.258034 (E_RNA) where: Base-Base interactions energy: -546.024 where: short stacking energy: -222.151 Base-Backbone interact. energy: -0.276 local terms energy: -236.958544 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -55.304 Dist. restrs. and SS energy: -136.800 (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: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -850.425911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.425911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.425911 (E_RNA) where: Base-Base interactions energy: -497.885 where: short stacking energy: -188.764 Base-Backbone interact. energy: -2.292 local terms energy: -215.248347 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -812.175100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.175100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.775100 (E_RNA) where: Base-Base interactions energy: -466.261 where: short stacking energy: -189.518 Base-Backbone interact. energy: 0.011 local terms energy: -214.524823 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: -131.400 (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: 493 Temperature: 1.250000 Total energy: -760.205490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.205490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.405490 (E_RNA) where: Base-Base interactions energy: -418.416 where: short stacking energy: -165.384 Base-Backbone interact. energy: -1.101 local terms energy: -203.888995 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -752.904549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.904549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.704549 (E_RNA) where: Base-Base interactions energy: -412.302 where: short stacking energy: -155.512 Base-Backbone interact. energy: -2.465 local terms energy: -204.937321 where: bonds (distance) C4'-P energy: -51.047 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: -133.200 (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: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -738.934306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.934306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.334306 (E_RNA) where: Base-Base interactions energy: -405.771 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.754 local terms energy: -202.809358 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -40.403 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: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1056.730209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.730209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.730209 (E_RNA) where: Base-Base interactions energy: -652.350 where: short stacking energy: -246.176 Base-Backbone interact. energy: 0.808 local terms energy: -270.188010 where: bonds (distance) C4'-P energy: -51.823 bonds (distance) P-C4' energy: -55.810 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -69.010 Dist. restrs. and SS energy: -135.000 (S_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: 494 Temperature: 0.950000 Total energy: -1017.369859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.369859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.569859 (E_RNA) where: Base-Base interactions energy: -612.824 where: short stacking energy: -226.127 Base-Backbone interact. energy: -1.681 local terms energy: -266.064561 where: bonds (distance) C4'-P energy: -53.936 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -56.289 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -62.732 Dist. restrs. and SS energy: -136.800 (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: 494 Temperature: 1.000000 Total energy: -1019.090475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.090475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.290475 (E_RNA) where: Base-Base interactions energy: -620.729 where: short stacking energy: -249.266 Base-Backbone interact. energy: -0.469 local terms energy: -261.092711 where: bonds (distance) C4'-P energy: -54.385 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -70.091 Dist. restrs. and SS energy: -136.800 (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: 494 Temperature: 1.050000 Total energy: -962.317027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.317027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.117027 (E_RNA) where: Base-Base interactions energy: -548.991 where: short stacking energy: -230.188 Base-Backbone interact. energy: -0.505 local terms energy: -279.621030 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -63.058 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -71.453 Dist. restrs. and SS energy: -133.200 (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: 494 Temperature: 1.100000 Total energy: -898.396842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.396842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.996842 (E_RNA) where: Base-Base interactions energy: -517.525 where: short stacking energy: -209.133 Base-Backbone interact. energy: 1.635 local terms energy: -251.106280 where: bonds (distance) C4'-P energy: -51.982 bonds (distance) P-C4' energy: -57.479 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -57.072 Dist. restrs. and SS energy: -131.400 (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: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -846.849073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.849073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.649073 (E_RNA) where: Base-Base interactions energy: -484.192 where: short stacking energy: -189.019 Base-Backbone interact. energy: 1.380 local terms energy: -230.836831 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: -133.200 (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: 494 Temperature: 1.200000 Total energy: -820.967619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.967619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.767619 (E_RNA) where: Base-Base interactions energy: -474.876 where: short stacking energy: -197.508 Base-Backbone interact. energy: -1.480 local terms energy: -211.411243 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: -133.200 (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: 494 Temperature: 1.250000 Total energy: -765.816599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.816599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.416599 (E_RNA) where: Base-Base interactions energy: -425.995 where: short stacking energy: -174.054 Base-Backbone interact. energy: 0.266 local terms energy: -208.686777 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -38.019 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: -131.400 (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: 494 Temperature: 1.300000 Total energy: -770.770368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.770368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.370368 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -169.289 Base-Backbone interact. energy: -1.477 local terms energy: -198.810204 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: -131.400 (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: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -717.631698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.631698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.031698 (E_RNA) where: Base-Base interactions energy: -397.480 where: short stacking energy: -158.966 Base-Backbone interact. energy: -1.396 local terms energy: -189.155985 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -51.769 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -29.381 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: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1053.331646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.331646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.331646 (E_RNA) where: Base-Base interactions energy: -629.472 where: short stacking energy: -248.058 Base-Backbone interact. energy: -3.083 local terms energy: -285.776594 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -62.134 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: -135.000 (S_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: 495 Temperature: 0.950000 Total energy: -1034.559043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.559043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.759043 (E_RNA) where: Base-Base interactions energy: -626.505 where: short stacking energy: -240.058 Base-Backbone interact. energy: -1.193 local terms energy: -270.060772 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -56.893 flat angles C4'-P-C4' energy: -56.881 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -67.532 Dist. restrs. and SS energy: -136.800 (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: 495 Temperature: 1.000000 Total energy: -982.639215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.639215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.839215 (E_RNA) where: Base-Base interactions energy: -586.151 where: short stacking energy: -231.650 Base-Backbone interact. energy: -0.816 local terms energy: -258.872232 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -54.827 flat angles C4'-P-C4' energy: -60.575 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: -136.800 (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: 495 Temperature: 1.050000 Total energy: -967.693791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.693791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.693791 (E_RNA) where: Base-Base interactions energy: -579.583 where: short stacking energy: -243.537 Base-Backbone interact. energy: -0.738 local terms energy: -252.372477 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -67.553 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -911.160891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.160891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.160891 (E_RNA) where: Base-Base interactions energy: -536.276 where: short stacking energy: -216.549 Base-Backbone interact. energy: 0.513 local terms energy: -240.397928 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -56.903 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -847.479173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.479173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.279173 (E_RNA) where: Base-Base interactions energy: -486.134 where: short stacking energy: -193.390 Base-Backbone interact. energy: -1.715 local terms energy: -226.430861 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: -133.200 (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: 495 Temperature: 1.200000 Total energy: -812.540336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.540336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.340336 (E_RNA) where: Base-Base interactions energy: -447.340 where: short stacking energy: -182.911 Base-Backbone interact. energy: -0.442 local terms energy: -231.558232 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -54.413 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: -133.200 (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: 495 Temperature: 1.250000 Total energy: -778.126018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.126018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.326018 (E_RNA) where: Base-Base interactions energy: -434.066 where: short stacking energy: -175.285 Base-Backbone interact. energy: 0.803 local terms energy: -208.063398 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: -136.800 (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: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -740.276405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.276405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.276405 (E_RNA) where: Base-Base interactions energy: -420.483 where: short stacking energy: -163.226 Base-Backbone interact. energy: 0.952 local terms energy: -185.745785 where: bonds (distance) C4'-P energy: -52.641 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -719.790686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.790686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.390686 (E_RNA) where: Base-Base interactions energy: -409.133 where: short stacking energy: -159.832 Base-Backbone interact. energy: 0.206 local terms energy: -179.463466 where: bonds (distance) C4'-P energy: -50.169 bonds (distance) P-C4' energy: -33.814 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: -131.400 (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_nu6-3f6ce415_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1053.802138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.802138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.002138 (E_RNA) where: Base-Base interactions energy: -654.161 where: short stacking energy: -261.273 Base-Backbone interact. energy: -0.591 local terms energy: -262.249828 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -67.768 Dist. restrs. and SS energy: -136.800 (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: 496 Temperature: 0.950000 Total energy: -1022.594605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.594605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.394605 (E_RNA) where: Base-Base interactions energy: -612.094 where: short stacking energy: -255.897 Base-Backbone interact. energy: 1.766 local terms energy: -279.066804 where: bonds (distance) C4'-P energy: -54.502 bonds (distance) P-C4' energy: -55.682 flat angles C4'-P-C4' energy: -63.769 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -75.070 Dist. restrs. and SS energy: -133.200 (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: 496 Temperature: 1.000000 Total energy: -981.748250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.748250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.948250 (E_RNA) where: Base-Base interactions energy: -578.397 where: short stacking energy: -239.359 Base-Backbone interact. energy: -0.861 local terms energy: -265.690266 where: bonds (distance) C4'-P energy: -55.126 bonds (distance) P-C4' energy: -56.469 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -32.144 tors. eta vs tors. theta energy: -66.655 Dist. restrs. and SS energy: -136.800 (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: 496 Temperature: 1.050000 Total energy: -979.711850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.711850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.711850 (E_RNA) where: Base-Base interactions energy: -603.462 where: short stacking energy: -225.114 Base-Backbone interact. energy: -0.992 local terms energy: -240.257838 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -943.548691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.548691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.548691 (E_RNA) where: Base-Base interactions energy: -560.485 where: short stacking energy: -235.284 Base-Backbone interact. energy: 0.074 local terms energy: -248.137452 where: bonds (distance) C4'-P energy: -52.419 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -53.269 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -63.268 Dist. restrs. and SS energy: -135.000 (S_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: 496 Temperature: 1.150000 Total energy: -890.954256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.954256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.754256 (E_RNA) where: Base-Base interactions energy: -519.079 where: short stacking energy: -215.300 Base-Backbone interact. energy: -1.111 local terms energy: -237.563907 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -51.950 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: -133.200 (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: 496 Temperature: 1.200000 Total energy: -798.538154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.538154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.338154 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -193.341 Base-Backbone interact. energy: 0.464 local terms energy: -232.113030 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -51.277 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: -133.200 (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: 496 Temperature: 1.250000 Total energy: -791.636341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.636341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.036341 (E_RNA) where: Base-Base interactions energy: -451.643 where: short stacking energy: -194.042 Base-Backbone interact. energy: -0.311 local terms energy: -210.082548 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -53.941 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: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -773.296947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.296947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.096947 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.439 local terms energy: -226.373061 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: -124.200 (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: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -716.520962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.520962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.320962 (E_RNA) where: Base-Base interactions energy: -394.236 where: short stacking energy: -152.261 Base-Backbone interact. energy: 4.972 local terms energy: -194.057113 where: bonds (distance) C4'-P energy: -56.795 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -25.929 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)